USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=7 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= -23.5! C(o=-23!,f=-41!) USER MOD Set 1.2: A 21 THR OG1 : rot -160:sc= 0.0768 USER MOD Single : A 6 ASN : amide:sc= -2.3! X(o=-2.3!,f=-2) USER MOD Single : A 8 ASN : amide:sc= -3.37! C(o=-3.4!,f=-9.7!) USER MOD Single : A 12 ASN : amide:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.17 K(o=-1.2,f=-3.2!) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.521 K(o=-0.52,f=-0.01) USER MOD Single : A 31 THR OG1 : rot 180:sc= -1.54 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= -0.0168 (180deg=-0.127) USER MOD Single : A 46 ASN : amide:sc= -0.0954 K(o=-0.095,f=-2.5!) USER MOD Single : A 51 ASN : amide:sc= -2.69! K(o=-2.7!,f=-1.1) USER MOD Single : A 55 LYS NZ :NH3+ 170:sc= -0.848 (180deg=-0.987) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 8.052 60.561 88.140 1.00 0.00 N ATOM 69 CA CYS A 5 7.741 59.615 89.249 1.00 0.00 C ATOM 70 C CYS A 5 7.301 60.405 90.486 1.00 0.00 C ATOM 71 O CYS A 5 7.621 61.567 90.636 1.00 0.00 O ATOM 72 CB CYS A 5 8.987 58.792 89.581 1.00 0.00 C ATOM 73 SG CYS A 5 8.530 57.412 90.659 1.00 0.00 S ATOM 0 HA CYS A 5 6.937 58.946 88.943 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.442 58.416 88.665 1.00 0.00 H new ATOM 0 HB3 CYS A 5 9.730 59.420 90.072 1.00 0.00 H new ATOM 78 N ASN A 6 6.573 59.784 91.375 1.00 0.00 N ATOM 79 CA ASN A 6 6.118 60.503 92.600 1.00 0.00 C ATOM 80 C ASN A 6 7.328 61.112 93.314 1.00 0.00 C ATOM 81 O ASN A 6 8.462 60.846 92.967 1.00 0.00 O ATOM 82 CB ASN A 6 5.410 59.523 93.536 1.00 0.00 C ATOM 83 CG ASN A 6 3.932 59.428 93.152 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.604 59.230 92.000 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.021 59.564 94.076 1.00 0.00 N ATOM 0 H ASN A 6 6.274 58.811 91.306 1.00 0.00 H new ATOM 0 HA ASN A 6 5.426 61.297 92.319 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.877 58.540 93.472 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.508 59.856 94.569 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.033 59.504 93.831 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.297 59.730 95.044 1.00 0.00 H new ATOM 92 N ASP A 7 7.098 61.938 94.300 1.00 0.00 N ATOM 93 CA ASP A 7 8.241 62.574 95.022 1.00 0.00 C ATOM 94 C ASP A 7 8.803 61.632 96.096 1.00 0.00 C ATOM 95 O ASP A 7 8.701 61.900 97.277 1.00 0.00 O ATOM 96 CB ASP A 7 7.762 63.865 95.689 1.00 0.00 C ATOM 97 CG ASP A 7 8.968 64.654 96.199 1.00 0.00 C ATOM 98 OD1 ASP A 7 9.591 65.331 95.397 1.00 0.00 O ATOM 99 OD2 ASP A 7 9.250 64.569 97.383 1.00 0.00 O ATOM 0 H ASP A 7 6.171 62.200 94.637 1.00 0.00 H new ATOM 0 HA ASP A 7 9.029 62.790 94.300 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.196 64.466 94.977 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.090 63.632 96.515 1.00 0.00 H new ATOM 104 N ASN A 8 9.405 60.538 95.704 1.00 0.00 N ATOM 105 CA ASN A 8 9.980 59.599 96.719 1.00 0.00 C ATOM 106 C ASN A 8 11.290 59.018 96.181 1.00 0.00 C ATOM 107 O ASN A 8 11.416 57.825 95.980 1.00 0.00 O ATOM 108 CB ASN A 8 8.986 58.464 96.989 1.00 0.00 C ATOM 109 CG ASN A 8 7.556 58.956 96.738 1.00 0.00 C ATOM 110 OD1 ASN A 8 7.107 59.001 95.610 1.00 0.00 O ATOM 111 ND2 ASN A 8 6.819 59.329 97.749 1.00 0.00 N ATOM 0 H ASN A 8 9.524 60.254 94.732 1.00 0.00 H new ATOM 0 HA ASN A 8 10.172 60.136 97.648 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.206 57.614 96.343 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.086 58.118 98.018 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.866 59.658 97.592 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.196 59.291 98.696 1.00 0.00 H new ATOM 118 N ILE A 9 12.271 59.854 95.949 1.00 0.00 N ATOM 119 CA ILE A 9 13.567 59.355 95.419 1.00 0.00 C ATOM 120 C ILE A 9 14.680 60.316 95.831 1.00 0.00 C ATOM 121 O ILE A 9 14.456 61.494 96.029 1.00 0.00 O ATOM 122 CB ILE A 9 13.493 59.281 93.894 1.00 0.00 C ATOM 123 CG1 ILE A 9 13.157 60.664 93.336 1.00 0.00 C ATOM 124 CG2 ILE A 9 12.402 58.290 93.482 1.00 0.00 C ATOM 125 CD1 ILE A 9 14.349 61.195 92.537 1.00 0.00 C ATOM 0 H ILE A 9 12.226 60.861 96.105 1.00 0.00 H new ATOM 0 HA ILE A 9 13.774 58.363 95.821 1.00 0.00 H new ATOM 0 HB ILE A 9 14.453 58.949 93.499 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.275 60.606 92.698 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.917 61.348 94.150 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.350 58.238 92.395 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.637 57.304 93.882 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.441 58.622 93.876 1.00 0.00 H new ATOM 0 HD11 ILE A 9 14.110 62.181 92.139 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.220 61.268 93.188 1.00 0.00 H new ATOM 0 HD13 ILE A 9 14.567 60.515 91.714 1.00 0.00 H new ATOM 137 N ASP A 10 15.876 59.824 95.960 1.00 0.00 N ATOM 138 CA ASP A 10 17.005 60.713 96.359 1.00 0.00 C ATOM 139 C ASP A 10 17.922 60.943 95.147 1.00 0.00 C ATOM 140 O ASP A 10 18.327 60.001 94.497 1.00 0.00 O ATOM 141 CB ASP A 10 17.807 60.047 97.480 1.00 0.00 C ATOM 142 CG ASP A 10 17.247 60.482 98.835 1.00 0.00 C ATOM 143 OD1 ASP A 10 16.625 61.531 98.888 1.00 0.00 O ATOM 144 OD2 ASP A 10 17.450 59.760 99.797 1.00 0.00 O ATOM 0 H ASP A 10 16.124 58.847 95.807 1.00 0.00 H new ATOM 0 HA ASP A 10 16.612 61.667 96.709 1.00 0.00 H new ATOM 0 HB2 ASP A 10 17.755 58.962 97.384 1.00 0.00 H new ATOM 0 HB3 ASP A 10 18.859 60.324 97.403 1.00 0.00 H new ATOM 149 N PRO A 11 18.217 62.194 94.872 1.00 0.00 N ATOM 150 CA PRO A 11 19.079 62.578 93.734 1.00 0.00 C ATOM 151 C PRO A 11 20.551 62.303 94.041 1.00 0.00 C ATOM 152 O PRO A 11 21.410 62.446 93.193 1.00 0.00 O ATOM 153 CB PRO A 11 18.839 64.079 93.592 1.00 0.00 C ATOM 154 CG PRO A 11 18.319 64.571 94.961 1.00 0.00 C ATOM 155 CD PRO A 11 17.726 63.340 95.668 1.00 0.00 C ATOM 0 HA PRO A 11 18.849 62.017 92.828 1.00 0.00 H new ATOM 0 HB2 PRO A 11 19.759 64.595 93.318 1.00 0.00 H new ATOM 0 HB3 PRO A 11 18.113 64.283 92.805 1.00 0.00 H new ATOM 0 HG2 PRO A 11 19.127 65.006 95.550 1.00 0.00 H new ATOM 0 HG3 PRO A 11 17.564 65.347 94.834 1.00 0.00 H new ATOM 0 HD2 PRO A 11 18.058 63.277 96.704 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.637 63.376 95.684 1.00 0.00 H new ATOM 163 N ASN A 12 20.849 61.920 95.245 1.00 0.00 N ATOM 164 CA ASN A 12 22.269 61.649 95.608 1.00 0.00 C ATOM 165 C ASN A 12 22.686 60.276 95.077 1.00 0.00 C ATOM 166 O ASN A 12 23.486 60.171 94.168 1.00 0.00 O ATOM 167 CB ASN A 12 22.419 61.670 97.131 1.00 0.00 C ATOM 168 CG ASN A 12 22.493 63.119 97.617 1.00 0.00 C ATOM 169 OD1 ASN A 12 21.597 63.594 98.285 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.532 63.846 97.307 1.00 0.00 N ATOM 0 H ASN A 12 20.174 61.782 95.997 1.00 0.00 H new ATOM 0 HA ASN A 12 22.905 62.416 95.166 1.00 0.00 H new ATOM 0 HB2 ASN A 12 21.575 61.162 97.597 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.319 61.130 97.426 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.591 64.813 97.626 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.285 63.447 96.746 1.00 0.00 H new ATOM 177 N ALA A 13 22.156 59.222 95.634 1.00 0.00 N ATOM 178 CA ALA A 13 22.531 57.863 95.155 1.00 0.00 C ATOM 179 C ALA A 13 22.173 57.724 93.672 1.00 0.00 C ATOM 180 O ALA A 13 21.494 58.558 93.107 1.00 0.00 O ATOM 181 CB ALA A 13 21.774 56.810 95.966 1.00 0.00 C ATOM 0 H ALA A 13 21.481 59.243 96.398 1.00 0.00 H new ATOM 0 HA ALA A 13 23.604 57.717 95.282 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.048 55.815 95.616 1.00 0.00 H new ATOM 0 HB2 ALA A 13 22.033 56.908 97.020 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.701 56.956 95.841 1.00 0.00 H new ATOM 187 N VAL A 14 22.628 56.676 93.038 1.00 0.00 N ATOM 188 CA VAL A 14 22.317 56.480 91.593 1.00 0.00 C ATOM 189 C VAL A 14 21.535 55.174 91.417 1.00 0.00 C ATOM 190 O VAL A 14 21.659 54.258 92.205 1.00 0.00 O ATOM 191 CB VAL A 14 23.625 56.410 90.800 1.00 0.00 C ATOM 192 CG1 VAL A 14 23.348 55.883 89.391 1.00 0.00 C ATOM 193 CG2 VAL A 14 24.239 57.809 90.709 1.00 0.00 C ATOM 0 H VAL A 14 23.203 55.946 93.460 1.00 0.00 H new ATOM 0 HA VAL A 14 21.717 57.313 91.227 1.00 0.00 H new ATOM 0 HB VAL A 14 24.318 55.738 91.306 1.00 0.00 H new ATOM 0 HG11 VAL A 14 24.282 55.835 88.830 1.00 0.00 H new ATOM 0 HG12 VAL A 14 22.911 54.886 89.455 1.00 0.00 H new ATOM 0 HG13 VAL A 14 22.653 56.552 88.882 1.00 0.00 H new ATOM 0 HG21 VAL A 14 25.170 57.762 90.145 1.00 0.00 H new ATOM 0 HG22 VAL A 14 23.543 58.480 90.205 1.00 0.00 H new ATOM 0 HG23 VAL A 14 24.441 58.184 91.712 1.00 0.00 H new ATOM 203 N GLY A 15 20.726 55.081 90.395 1.00 0.00 N ATOM 204 CA GLY A 15 19.938 53.832 90.185 1.00 0.00 C ATOM 205 C GLY A 15 18.524 54.019 90.755 1.00 0.00 C ATOM 206 O GLY A 15 17.644 53.213 90.525 1.00 0.00 O ATOM 0 H GLY A 15 20.577 55.812 89.700 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.885 53.597 89.122 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.431 52.991 90.674 1.00 0.00 H new ATOM 210 N ASN A 16 18.300 55.071 91.508 1.00 0.00 N ATOM 211 CA ASN A 16 16.949 55.298 92.101 1.00 0.00 C ATOM 212 C ASN A 16 15.858 55.245 91.022 1.00 0.00 C ATOM 213 O ASN A 16 14.687 55.128 91.327 1.00 0.00 O ATOM 214 CB ASN A 16 16.922 56.668 92.781 1.00 0.00 C ATOM 215 CG ASN A 16 17.559 56.556 94.167 1.00 0.00 C ATOM 216 OD1 ASN A 16 17.288 57.354 95.041 1.00 0.00 O ATOM 217 ND2 ASN A 16 18.402 55.589 94.404 1.00 0.00 N ATOM 0 H ASN A 16 18.997 55.780 91.736 1.00 0.00 H new ATOM 0 HA ASN A 16 16.753 54.511 92.829 1.00 0.00 H new ATOM 0 HB2 ASN A 16 17.462 57.397 92.177 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.895 57.024 92.867 1.00 0.00 H new ATOM 0 HD21 ASN A 16 18.834 55.503 95.324 1.00 0.00 H new ATOM 0 HD22 ASN A 16 18.629 54.919 93.669 1.00 0.00 H new ATOM 224 N CYS A 17 16.216 55.327 89.769 1.00 0.00 N ATOM 225 CA CYS A 17 15.175 55.281 88.705 1.00 0.00 C ATOM 226 C CYS A 17 15.472 54.117 87.748 1.00 0.00 C ATOM 227 O CYS A 17 16.611 53.747 87.542 1.00 0.00 O ATOM 228 CB CYS A 17 15.182 56.597 87.924 1.00 0.00 C ATOM 229 SG CYS A 17 13.512 57.300 87.918 1.00 0.00 S ATOM 0 H CYS A 17 17.176 55.423 89.439 1.00 0.00 H new ATOM 0 HA CYS A 17 14.196 55.136 89.162 1.00 0.00 H new ATOM 0 HB2 CYS A 17 15.882 57.298 88.377 1.00 0.00 H new ATOM 0 HB3 CYS A 17 15.520 56.425 86.902 1.00 0.00 H new ATOM 0 HG CYS A 17 13.515 58.419 87.257 1.00 0.00 H new ATOM 234 N ASN A 18 14.455 53.541 87.160 1.00 0.00 N ATOM 235 CA ASN A 18 14.674 52.407 86.213 1.00 0.00 C ATOM 236 C ASN A 18 14.991 52.989 84.833 1.00 0.00 C ATOM 237 O ASN A 18 14.226 53.757 84.285 1.00 0.00 O ATOM 238 CB ASN A 18 13.409 51.526 86.128 1.00 0.00 C ATOM 239 CG ASN A 18 12.764 51.365 87.503 1.00 0.00 C ATOM 240 OD1 ASN A 18 13.127 52.032 88.439 1.00 0.00 O ATOM 241 ND2 ASN A 18 11.819 50.480 87.665 1.00 0.00 N ATOM 0 H ASN A 18 13.480 53.808 87.295 1.00 0.00 H new ATOM 0 HA ASN A 18 15.500 51.788 86.564 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.695 51.974 85.437 1.00 0.00 H new ATOM 0 HB3 ASN A 18 13.669 50.546 85.727 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.390 50.354 88.582 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.510 49.914 86.875 1.00 0.00 H new ATOM 248 N ARG A 19 16.123 52.654 84.278 1.00 0.00 N ATOM 249 CA ARG A 19 16.495 53.215 82.947 1.00 0.00 C ATOM 250 C ARG A 19 15.771 52.472 81.821 1.00 0.00 C ATOM 251 O ARG A 19 15.854 52.853 80.671 1.00 0.00 O ATOM 252 CB ARG A 19 18.004 53.076 82.751 1.00 0.00 C ATOM 253 CG ARG A 19 18.475 54.070 81.689 1.00 0.00 C ATOM 254 CD ARG A 19 18.775 55.416 82.349 1.00 0.00 C ATOM 255 NE ARG A 19 19.937 56.054 81.668 1.00 0.00 N ATOM 256 CZ ARG A 19 21.126 55.980 82.201 1.00 0.00 C ATOM 257 NH1 ARG A 19 21.698 54.818 82.358 1.00 0.00 N ATOM 258 NH2 ARG A 19 21.742 57.067 82.578 1.00 0.00 N ATOM 0 H ARG A 19 16.806 52.017 84.687 1.00 0.00 H new ATOM 0 HA ARG A 19 16.203 54.265 82.915 1.00 0.00 H new ATOM 0 HB2 ARG A 19 18.522 53.261 83.692 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.250 52.059 82.446 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.367 53.690 81.190 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.709 54.191 80.923 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.902 56.066 82.288 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.993 55.274 83.407 1.00 0.00 H new ATOM 0 HE ARG A 19 19.803 56.548 80.786 1.00 0.00 H new ATOM 0 HH11 ARG A 19 21.216 53.968 82.064 1.00 0.00 H new ATOM 0 HH12 ARG A 19 22.627 54.759 82.774 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.294 57.975 82.456 1.00 0.00 H new ATOM 0 HH22 ARG A 19 22.671 57.008 82.994 1.00 0.00 H new ATOM 272 N LEU A 20 15.073 51.412 82.125 1.00 0.00 N ATOM 273 CA LEU A 20 14.372 50.666 81.036 1.00 0.00 C ATOM 274 C LEU A 20 12.850 50.875 81.111 1.00 0.00 C ATOM 275 O LEU A 20 12.208 51.109 80.106 1.00 0.00 O ATOM 276 CB LEU A 20 14.718 49.166 81.111 1.00 0.00 C ATOM 277 CG LEU A 20 14.124 48.519 82.368 1.00 0.00 C ATOM 278 CD1 LEU A 20 14.103 47.000 82.192 1.00 0.00 C ATOM 279 CD2 LEU A 20 14.984 48.868 83.585 1.00 0.00 C ATOM 0 H LEU A 20 14.957 51.033 83.065 1.00 0.00 H new ATOM 0 HA LEU A 20 14.715 51.058 80.079 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.338 48.658 80.224 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.801 49.040 81.112 1.00 0.00 H new ATOM 0 HG LEU A 20 13.111 48.891 82.519 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.681 46.536 83.084 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.493 46.742 81.326 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.120 46.637 82.041 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.558 48.406 84.476 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.997 48.497 83.433 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.010 49.950 83.714 1.00 0.00 H new ATOM 291 N THR A 21 12.260 50.789 82.273 1.00 0.00 N ATOM 292 CA THR A 21 10.785 50.981 82.371 1.00 0.00 C ATOM 293 C THR A 21 10.460 52.454 82.653 1.00 0.00 C ATOM 294 O THR A 21 9.332 52.880 82.506 1.00 0.00 O ATOM 295 CB THR A 21 10.236 50.113 83.506 1.00 0.00 C ATOM 296 OG1 THR A 21 11.253 49.908 84.477 1.00 0.00 O ATOM 297 CG2 THR A 21 9.785 48.765 82.943 1.00 0.00 C ATOM 0 H THR A 21 12.734 50.595 83.155 1.00 0.00 H new ATOM 0 HA THR A 21 10.325 50.691 81.427 1.00 0.00 H new ATOM 0 HB THR A 21 9.386 50.613 83.971 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.032 49.124 85.022 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.394 48.146 83.750 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.006 48.924 82.198 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.634 48.262 82.479 1.00 0.00 H new ATOM 305 N GLY A 22 11.426 53.238 83.068 1.00 0.00 N ATOM 306 CA GLY A 22 11.133 54.671 83.363 1.00 0.00 C ATOM 307 C GLY A 22 10.187 54.748 84.568 1.00 0.00 C ATOM 308 O GLY A 22 9.082 55.241 84.470 1.00 0.00 O ATOM 0 H GLY A 22 12.394 52.950 83.213 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.057 55.209 83.575 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.678 55.149 82.495 1.00 0.00 H new ATOM 312 N GLU A 23 10.610 54.252 85.702 1.00 0.00 N ATOM 313 CA GLU A 23 9.735 54.280 86.907 1.00 0.00 C ATOM 314 C GLU A 23 10.624 54.205 88.152 1.00 0.00 C ATOM 315 O GLU A 23 11.699 53.672 88.100 1.00 0.00 O ATOM 316 CB GLU A 23 8.796 53.068 86.855 1.00 0.00 C ATOM 317 CG GLU A 23 9.561 51.799 87.236 1.00 0.00 C ATOM 318 CD GLU A 23 8.590 50.618 87.314 1.00 0.00 C ATOM 319 OE1 GLU A 23 8.334 50.017 86.283 1.00 0.00 O ATOM 320 OE2 GLU A 23 8.120 50.335 88.404 1.00 0.00 O ATOM 0 H GLU A 23 11.527 53.828 85.844 1.00 0.00 H new ATOM 0 HA GLU A 23 9.143 55.194 86.939 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.959 53.217 87.537 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.378 52.964 85.854 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.338 51.596 86.499 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.060 51.937 88.195 1.00 0.00 H new ATOM 327 N CYS A 24 10.205 54.735 89.266 1.00 0.00 N ATOM 328 CA CYS A 24 11.075 54.668 90.480 1.00 0.00 C ATOM 329 C CYS A 24 11.517 53.217 90.726 1.00 0.00 C ATOM 330 O CYS A 24 10.701 52.344 90.947 1.00 0.00 O ATOM 331 CB CYS A 24 10.291 55.176 91.692 1.00 0.00 C ATOM 332 SG CYS A 24 10.232 56.985 91.659 1.00 0.00 S ATOM 0 H CYS A 24 9.310 55.207 89.392 1.00 0.00 H new ATOM 0 HA CYS A 24 11.958 55.289 90.327 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.280 54.768 91.681 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.763 54.834 92.613 1.00 0.00 H new ATOM 337 N LEU A 25 12.803 52.948 90.699 1.00 0.00 N ATOM 338 CA LEU A 25 13.275 51.547 90.942 1.00 0.00 C ATOM 339 C LEU A 25 13.393 51.306 92.450 1.00 0.00 C ATOM 340 O LEU A 25 13.206 50.204 92.929 1.00 0.00 O ATOM 341 CB LEU A 25 14.656 51.325 90.288 1.00 0.00 C ATOM 342 CG LEU A 25 14.713 49.981 89.552 1.00 0.00 C ATOM 343 CD1 LEU A 25 16.157 49.495 89.495 1.00 0.00 C ATOM 344 CD2 LEU A 25 13.849 48.934 90.255 1.00 0.00 C ATOM 0 H LEU A 25 13.539 53.631 90.521 1.00 0.00 H new ATOM 0 HA LEU A 25 12.557 50.853 90.506 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.864 52.135 89.588 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.432 51.357 91.052 1.00 0.00 H new ATOM 0 HG LEU A 25 14.327 50.123 88.542 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.199 48.540 88.972 1.00 0.00 H new ATOM 0 HD12 LEU A 25 16.766 50.226 88.964 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.539 49.371 90.508 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.907 47.990 89.713 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.209 48.790 91.274 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.814 49.274 90.281 1.00 0.00 H new ATOM 356 N LYS A 26 13.708 52.325 93.204 1.00 0.00 N ATOM 357 CA LYS A 26 13.846 52.145 94.679 1.00 0.00 C ATOM 358 C LYS A 26 13.330 53.398 95.412 1.00 0.00 C ATOM 359 O LYS A 26 14.101 54.271 95.758 1.00 0.00 O ATOM 360 CB LYS A 26 15.325 51.941 95.021 1.00 0.00 C ATOM 361 CG LYS A 26 15.967 51.014 93.986 1.00 0.00 C ATOM 362 CD LYS A 26 17.487 51.024 94.163 1.00 0.00 C ATOM 363 CE LYS A 26 18.158 50.643 92.843 1.00 0.00 C ATOM 364 NZ LYS A 26 18.314 49.162 92.774 1.00 0.00 N ATOM 0 H LYS A 26 13.875 53.272 92.864 1.00 0.00 H new ATOM 0 HA LYS A 26 13.264 51.278 94.992 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.841 52.901 95.035 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.422 51.512 96.018 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.584 50.000 94.103 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.706 51.340 92.979 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.820 52.012 94.480 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.777 50.323 94.946 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.559 50.996 92.003 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.132 51.126 92.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.770 48.902 91.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 18.902 48.838 93.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.378 48.711 92.830 1.00 0.00 H new ATOM 378 N CYS A 27 12.042 53.505 95.664 1.00 0.00 N ATOM 379 CA CYS A 27 11.527 54.711 96.379 1.00 0.00 C ATOM 380 C CYS A 27 12.318 54.884 97.682 1.00 0.00 C ATOM 381 O CYS A 27 12.884 53.943 98.201 1.00 0.00 O ATOM 382 CB CYS A 27 10.040 54.518 96.701 1.00 0.00 C ATOM 383 SG CYS A 27 9.180 53.849 95.254 1.00 0.00 S ATOM 0 H CYS A 27 11.336 52.815 95.407 1.00 0.00 H new ATOM 0 HA CYS A 27 11.645 55.596 95.753 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.927 53.841 97.548 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.595 55.470 96.992 1.00 0.00 H new ATOM 388 N ILE A 28 12.384 56.081 98.203 1.00 0.00 N ATOM 389 CA ILE A 28 13.172 56.299 99.461 1.00 0.00 C ATOM 390 C ILE A 28 12.346 56.027 100.724 1.00 0.00 C ATOM 391 O ILE A 28 12.651 55.133 101.482 1.00 0.00 O ATOM 392 CB ILE A 28 13.730 57.732 99.528 1.00 0.00 C ATOM 393 CG1 ILE A 28 13.006 58.663 98.555 1.00 0.00 C ATOM 394 CG2 ILE A 28 15.214 57.718 99.174 1.00 0.00 C ATOM 395 CD1 ILE A 28 13.203 60.112 98.999 1.00 0.00 C ATOM 0 H ILE A 28 11.933 56.912 97.820 1.00 0.00 H new ATOM 0 HA ILE A 28 13.995 55.585 99.427 1.00 0.00 H new ATOM 0 HB ILE A 28 13.578 58.100 100.543 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.393 58.524 97.545 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.944 58.421 98.525 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.609 58.733 99.221 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.751 57.086 99.882 1.00 0.00 H new ATOM 0 HG23 ILE A 28 15.344 57.325 98.166 1.00 0.00 H new ATOM 0 HD11 ILE A 28 12.688 60.778 98.307 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.795 60.244 100.001 1.00 0.00 H new ATOM 0 HD13 ILE A 28 14.267 60.349 99.006 1.00 0.00 H new ATOM 407 N TYR A 29 11.353 56.826 100.979 1.00 0.00 N ATOM 408 CA TYR A 29 10.528 56.677 102.224 1.00 0.00 C ATOM 409 C TYR A 29 9.748 55.352 102.262 1.00 0.00 C ATOM 410 O TYR A 29 8.553 55.325 102.054 1.00 0.00 O ATOM 411 CB TYR A 29 9.538 57.840 102.309 1.00 0.00 C ATOM 412 CG TYR A 29 10.293 59.147 102.262 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.525 59.267 102.915 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.763 60.238 101.562 1.00 0.00 C ATOM 415 CE1 TYR A 29 12.228 60.477 102.866 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.466 61.447 101.512 1.00 0.00 C ATOM 417 CZ TYR A 29 11.699 61.567 102.165 1.00 0.00 C ATOM 418 OH TYR A 29 12.393 62.759 102.116 1.00 0.00 O ATOM 0 H TYR A 29 11.066 57.593 100.371 1.00 0.00 H new ATOM 0 HA TYR A 29 11.213 56.679 103.072 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.828 57.788 101.484 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.961 57.774 103.231 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.933 58.427 103.457 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.811 60.146 101.060 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.179 60.569 103.369 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.058 62.287 100.970 1.00 0.00 H new ATOM 0 HH TYR A 29 11.886 63.411 101.588 1.00 0.00 H new ATOM 428 N ASN A 30 10.420 54.274 102.579 1.00 0.00 N ATOM 429 CA ASN A 30 9.764 52.929 102.698 1.00 0.00 C ATOM 430 C ASN A 30 8.506 52.842 101.838 1.00 0.00 C ATOM 431 O ASN A 30 7.462 52.416 102.292 1.00 0.00 O ATOM 432 CB ASN A 30 9.384 52.685 104.159 1.00 0.00 C ATOM 433 CG ASN A 30 10.517 53.161 105.069 1.00 0.00 C ATOM 434 OD1 ASN A 30 10.274 53.729 106.116 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.755 52.951 104.714 1.00 0.00 N ATOM 0 H ASN A 30 11.423 54.267 102.766 1.00 0.00 H new ATOM 0 HA ASN A 30 10.470 52.175 102.351 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.463 53.216 104.400 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.193 51.625 104.324 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.518 53.263 105.315 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.960 52.474 103.836 1.00 0.00 H new ATOM 442 N THR A 31 8.591 53.228 100.603 1.00 0.00 N ATOM 443 CA THR A 31 7.383 53.154 99.733 1.00 0.00 C ATOM 444 C THR A 31 7.678 52.276 98.519 1.00 0.00 C ATOM 445 O THR A 31 8.802 52.172 98.072 1.00 0.00 O ATOM 446 CB THR A 31 6.989 54.556 99.265 1.00 0.00 C ATOM 447 OG1 THR A 31 8.100 55.173 98.630 1.00 0.00 O ATOM 448 CG2 THR A 31 6.554 55.395 100.467 1.00 0.00 C ATOM 0 H THR A 31 9.434 53.589 100.156 1.00 0.00 H new ATOM 0 HA THR A 31 6.560 52.723 100.303 1.00 0.00 H new ATOM 0 HB THR A 31 6.162 54.483 98.559 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.847 56.071 98.328 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.274 56.393 100.131 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.700 54.922 100.951 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.378 55.469 101.177 1.00 0.00 H new ATOM 456 N ALA A 32 6.676 51.634 97.987 1.00 0.00 N ATOM 457 CA ALA A 32 6.905 50.753 96.807 1.00 0.00 C ATOM 458 C ALA A 32 5.763 50.921 95.805 1.00 0.00 C ATOM 459 O ALA A 32 4.770 51.560 96.081 1.00 0.00 O ATOM 460 CB ALA A 32 6.968 49.295 97.264 1.00 0.00 C ATOM 0 H ALA A 32 5.712 51.680 98.316 1.00 0.00 H new ATOM 0 HA ALA A 32 7.846 51.029 96.331 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.135 48.650 96.401 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.786 49.171 97.974 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.028 49.023 97.743 1.00 0.00 H new ATOM 466 N GLY A 33 5.898 50.348 94.641 1.00 0.00 N ATOM 467 CA GLY A 33 4.820 50.474 93.621 1.00 0.00 C ATOM 468 C GLY A 33 5.377 51.156 92.372 1.00 0.00 C ATOM 469 O GLY A 33 6.383 51.834 92.420 1.00 0.00 O ATOM 0 H GLY A 33 6.707 49.799 94.352 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.429 49.489 93.366 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.989 51.053 94.024 1.00 0.00 H new ATOM 473 N PHE A 34 4.735 50.974 91.252 1.00 0.00 N ATOM 474 CA PHE A 34 5.232 51.606 89.996 1.00 0.00 C ATOM 475 C PHE A 34 5.398 53.122 90.197 1.00 0.00 C ATOM 476 O PHE A 34 6.232 53.746 89.573 1.00 0.00 O ATOM 477 CB PHE A 34 4.223 51.347 88.867 1.00 0.00 C ATOM 478 CG PHE A 34 4.794 51.794 87.538 1.00 0.00 C ATOM 479 CD1 PHE A 34 4.750 53.147 87.171 1.00 0.00 C ATOM 480 CD2 PHE A 34 5.364 50.854 86.669 1.00 0.00 C ATOM 481 CE1 PHE A 34 5.277 53.556 85.939 1.00 0.00 C ATOM 482 CE2 PHE A 34 5.890 51.265 85.439 1.00 0.00 C ATOM 483 CZ PHE A 34 5.847 52.615 85.074 1.00 0.00 C ATOM 0 H PHE A 34 3.888 50.415 91.151 1.00 0.00 H new ATOM 0 HA PHE A 34 6.199 51.175 89.735 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.977 50.286 88.826 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.295 51.882 89.070 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.310 53.873 87.838 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.397 49.811 86.949 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.243 54.598 85.657 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.330 50.539 84.771 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.254 52.931 84.125 1.00 0.00 H new ATOM 493 N TYR A 35 4.611 53.725 91.055 1.00 0.00 N ATOM 494 CA TYR A 35 4.738 55.195 91.270 1.00 0.00 C ATOM 495 C TYR A 35 5.032 55.479 92.745 1.00 0.00 C ATOM 496 O TYR A 35 4.629 56.492 93.282 1.00 0.00 O ATOM 497 CB TYR A 35 3.427 55.880 90.877 1.00 0.00 C ATOM 498 CG TYR A 35 3.367 56.043 89.377 1.00 0.00 C ATOM 499 CD1 TYR A 35 4.223 56.946 88.734 1.00 0.00 C ATOM 500 CD2 TYR A 35 2.454 55.291 88.629 1.00 0.00 C ATOM 501 CE1 TYR A 35 4.164 57.096 87.343 1.00 0.00 C ATOM 502 CE2 TYR A 35 2.395 55.441 87.239 1.00 0.00 C ATOM 503 CZ TYR A 35 3.250 56.343 86.596 1.00 0.00 C ATOM 504 OH TYR A 35 3.192 56.491 85.225 1.00 0.00 O ATOM 0 H TYR A 35 3.891 53.264 91.611 1.00 0.00 H new ATOM 0 HA TYR A 35 5.554 55.579 90.658 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.579 55.289 91.222 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.355 56.854 91.361 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.928 57.526 89.311 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.794 54.594 89.125 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.823 57.792 86.846 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.690 54.861 86.663 1.00 0.00 H new ATOM 0 HH TYR A 35 2.505 55.895 84.860 1.00 0.00 H new ATOM 514 N CYS A 36 5.728 54.596 93.407 1.00 0.00 N ATOM 515 CA CYS A 36 6.038 54.826 94.846 1.00 0.00 C ATOM 516 C CYS A 36 4.750 55.194 95.586 1.00 0.00 C ATOM 517 O CYS A 36 4.770 55.882 96.587 1.00 0.00 O ATOM 518 CB CYS A 36 7.045 55.971 94.974 1.00 0.00 C ATOM 519 SG CYS A 36 8.613 55.485 94.214 1.00 0.00 S ATOM 0 H CYS A 36 6.094 53.728 93.015 1.00 0.00 H new ATOM 0 HA CYS A 36 6.463 53.920 95.279 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.656 56.867 94.490 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.199 56.218 96.024 1.00 0.00 H new ATOM 524 N ASP A 37 3.628 54.742 95.095 1.00 0.00 N ATOM 525 CA ASP A 37 2.335 55.064 95.761 1.00 0.00 C ATOM 526 C ASP A 37 1.952 53.931 96.714 1.00 0.00 C ATOM 527 O ASP A 37 0.804 53.781 97.082 1.00 0.00 O ATOM 528 CB ASP A 37 1.246 55.224 94.699 1.00 0.00 C ATOM 529 CG ASP A 37 0.811 56.688 94.631 1.00 0.00 C ATOM 530 OD1 ASP A 37 1.680 57.540 94.550 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.384 56.932 94.661 1.00 0.00 O ATOM 0 H ASP A 37 3.552 54.162 94.259 1.00 0.00 H new ATOM 0 HA ASP A 37 2.438 55.991 96.325 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.620 54.899 93.728 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.392 54.591 94.940 1.00 0.00 H new ATOM 536 N ARG A 38 2.900 53.129 97.119 1.00 0.00 N ATOM 537 CA ARG A 38 2.579 52.017 98.042 1.00 0.00 C ATOM 538 C ARG A 38 3.558 52.026 99.214 1.00 0.00 C ATOM 539 O ARG A 38 4.380 52.911 99.355 1.00 0.00 O ATOM 540 CB ARG A 38 2.686 50.684 97.298 1.00 0.00 C ATOM 541 CG ARG A 38 1.581 49.742 97.779 1.00 0.00 C ATOM 542 CD ARG A 38 0.754 49.275 96.580 1.00 0.00 C ATOM 543 NE ARG A 38 0.369 50.456 95.756 1.00 0.00 N ATOM 544 CZ ARG A 38 0.188 50.323 94.470 1.00 0.00 C ATOM 545 NH1 ARG A 38 -0.389 49.252 94.000 1.00 0.00 N ATOM 546 NH2 ARG A 38 0.579 51.265 93.656 1.00 0.00 N ATOM 0 H ARG A 38 3.881 53.201 96.847 1.00 0.00 H new ATOM 0 HA ARG A 38 1.563 52.142 98.417 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.598 50.847 96.224 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.664 50.235 97.473 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.017 48.884 98.291 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.941 50.252 98.500 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.329 48.570 95.979 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.138 48.749 96.921 1.00 0.00 H new ATOM 0 HE ARG A 38 0.247 51.368 96.197 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.699 48.518 94.637 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.530 49.148 92.995 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.026 52.105 94.025 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.438 51.162 92.651 1.00 0.00 H new ATOM 560 N CYS A 39 3.466 51.041 100.050 1.00 0.00 N ATOM 561 CA CYS A 39 4.369 50.954 101.233 1.00 0.00 C ATOM 562 C CYS A 39 5.171 49.645 101.142 1.00 0.00 C ATOM 563 O CYS A 39 4.626 48.606 100.823 1.00 0.00 O ATOM 564 CB CYS A 39 3.494 50.968 102.501 1.00 0.00 C ATOM 565 SG CYS A 39 2.660 52.569 102.637 1.00 0.00 S ATOM 0 H CYS A 39 2.795 50.277 99.968 1.00 0.00 H new ATOM 0 HA CYS A 39 5.066 51.792 101.265 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.758 50.165 102.458 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.109 50.790 103.383 1.00 0.00 H new ATOM 570 N LYS A 40 6.461 49.673 101.394 1.00 0.00 N ATOM 571 CA LYS A 40 7.256 48.415 101.283 1.00 0.00 C ATOM 572 C LYS A 40 6.649 47.328 102.177 1.00 0.00 C ATOM 573 O LYS A 40 6.095 47.601 103.224 1.00 0.00 O ATOM 574 CB LYS A 40 8.696 48.684 101.728 1.00 0.00 C ATOM 575 CG LYS A 40 8.724 48.986 103.227 1.00 0.00 C ATOM 576 CD LYS A 40 9.740 48.069 103.910 1.00 0.00 C ATOM 577 CE LYS A 40 11.053 48.825 104.117 1.00 0.00 C ATOM 578 NZ LYS A 40 11.702 49.065 102.796 1.00 0.00 N ATOM 0 H LYS A 40 6.988 50.503 101.668 1.00 0.00 H new ATOM 0 HA LYS A 40 7.243 48.077 100.247 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.322 47.819 101.510 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.108 49.525 101.170 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.989 50.030 103.394 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.734 48.836 103.658 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.350 47.727 104.869 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.911 47.181 103.301 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.863 49.774 104.619 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.718 48.251 104.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.648 49.472 102.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.788 48.165 102.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.123 49.726 102.240 1.00 0.00 H new ATOM 592 N GLU A 41 6.746 46.094 101.755 1.00 0.00 N ATOM 593 CA GLU A 41 6.177 44.973 102.556 1.00 0.00 C ATOM 594 C GLU A 41 6.844 44.932 103.931 1.00 0.00 C ATOM 595 O GLU A 41 8.051 44.857 104.043 1.00 0.00 O ATOM 596 CB GLU A 41 6.434 43.651 101.828 1.00 0.00 C ATOM 597 CG GLU A 41 6.049 42.482 102.736 1.00 0.00 C ATOM 598 CD GLU A 41 4.526 42.407 102.855 1.00 0.00 C ATOM 599 OE1 GLU A 41 3.868 42.435 101.828 1.00 0.00 O ATOM 600 OE2 GLU A 41 4.042 42.322 103.972 1.00 0.00 O ATOM 0 H GLU A 41 7.198 45.815 100.884 1.00 0.00 H new ATOM 0 HA GLU A 41 5.105 45.123 102.679 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.855 43.614 100.905 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.485 43.577 101.548 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.439 41.549 102.330 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.495 42.611 103.722 1.00 0.00 H new ATOM 607 N GLY A 42 6.071 45.002 104.980 1.00 0.00 N ATOM 608 CA GLY A 42 6.660 44.991 106.343 1.00 0.00 C ATOM 609 C GLY A 42 6.196 46.261 107.021 1.00 0.00 C ATOM 610 O GLY A 42 5.930 46.298 108.206 1.00 0.00 O ATOM 0 H GLY A 42 5.054 45.066 104.949 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.334 44.112 106.900 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.748 44.952 106.295 1.00 0.00 H new ATOM 614 N PHE A 43 6.048 47.297 106.250 1.00 0.00 N ATOM 615 CA PHE A 43 5.546 48.563 106.809 1.00 0.00 C ATOM 616 C PHE A 43 4.293 48.966 106.054 1.00 0.00 C ATOM 617 O PHE A 43 4.253 49.007 104.840 1.00 0.00 O ATOM 618 CB PHE A 43 6.569 49.673 106.677 1.00 0.00 C ATOM 619 CG PHE A 43 7.917 49.190 107.154 1.00 0.00 C ATOM 620 CD1 PHE A 43 7.999 48.328 108.252 1.00 0.00 C ATOM 621 CD2 PHE A 43 9.083 49.605 106.500 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.247 47.881 108.700 1.00 0.00 C ATOM 623 CE2 PHE A 43 10.332 49.157 106.947 1.00 0.00 C ATOM 624 CZ PHE A 43 10.414 48.295 108.048 1.00 0.00 C ATOM 0 H PHE A 43 6.256 47.315 105.252 1.00 0.00 H new ATOM 0 HA PHE A 43 5.337 48.411 107.868 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.636 49.996 105.638 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.256 50.539 107.261 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.099 48.007 108.755 1.00 0.00 H new ATOM 0 HD2 PHE A 43 9.019 50.270 105.651 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.310 47.216 109.549 1.00 0.00 H new ATOM 0 HE2 PHE A 43 11.232 49.476 106.443 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.377 47.950 108.394 1.00 0.00 H new ATOM 634 N PHE A 44 3.280 49.266 106.780 1.00 0.00 N ATOM 635 CA PHE A 44 1.991 49.685 106.161 1.00 0.00 C ATOM 636 C PHE A 44 1.664 51.108 106.610 1.00 0.00 C ATOM 637 O PHE A 44 2.393 51.709 107.372 1.00 0.00 O ATOM 638 CB PHE A 44 0.870 48.742 106.607 1.00 0.00 C ATOM 639 CG PHE A 44 1.429 47.359 106.836 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.727 46.536 105.743 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.648 46.898 108.140 1.00 0.00 C ATOM 642 CE1 PHE A 44 2.244 45.252 105.954 1.00 0.00 C ATOM 643 CE2 PHE A 44 2.165 45.614 108.351 1.00 0.00 C ATOM 644 CZ PHE A 44 2.463 44.791 107.258 1.00 0.00 C ATOM 0 H PHE A 44 3.276 49.243 107.800 1.00 0.00 H new ATOM 0 HA PHE A 44 2.079 49.648 105.075 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.411 49.115 107.522 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.088 48.707 105.849 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.558 46.892 104.737 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.418 47.533 108.983 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.474 44.617 105.111 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.334 45.258 109.357 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.862 43.801 107.421 1.00 0.00 H new ATOM 654 N GLY A 45 0.575 51.656 106.147 1.00 0.00 N ATOM 655 CA GLY A 45 0.214 53.042 106.553 1.00 0.00 C ATOM 656 C GLY A 45 -0.037 53.889 105.312 1.00 0.00 C ATOM 657 O GLY A 45 -0.567 53.423 104.323 1.00 0.00 O ATOM 0 H GLY A 45 -0.079 51.205 105.507 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.676 53.027 107.182 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.017 53.478 107.147 1.00 0.00 H new ATOM 661 N ASN A 46 0.340 55.131 105.358 1.00 0.00 N ATOM 662 CA ASN A 46 0.127 56.020 104.181 1.00 0.00 C ATOM 663 C ASN A 46 1.488 56.463 103.636 1.00 0.00 C ATOM 664 O ASN A 46 2.178 57.225 104.275 1.00 0.00 O ATOM 665 CB ASN A 46 -0.670 57.253 104.614 1.00 0.00 C ATOM 666 CG ASN A 46 -2.155 56.897 104.704 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.586 55.897 104.165 1.00 0.00 O ATOM 668 ND2 ASN A 46 -2.962 57.679 105.368 1.00 0.00 N ATOM 0 H ASN A 46 0.788 55.574 106.160 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.424 55.483 103.409 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.312 57.610 105.580 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.522 58.063 103.900 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.954 57.450 105.434 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.601 58.519 105.821 1.00 0.00 H new ATOM 675 N PRO A 47 1.841 55.969 102.475 1.00 0.00 N ATOM 676 CA PRO A 47 3.128 56.301 101.840 1.00 0.00 C ATOM 677 C PRO A 47 3.064 57.683 101.184 1.00 0.00 C ATOM 678 O PRO A 47 4.065 58.222 100.755 1.00 0.00 O ATOM 679 CB PRO A 47 3.300 55.207 100.784 1.00 0.00 C ATOM 680 CG PRO A 47 1.882 54.667 100.481 1.00 0.00 C ATOM 681 CD PRO A 47 1.001 55.043 101.687 1.00 0.00 C ATOM 0 HA PRO A 47 3.956 56.340 102.548 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.764 55.607 99.883 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.949 54.411 101.151 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.489 55.104 99.563 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.901 53.587 100.337 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.073 55.519 101.369 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.725 54.163 102.268 1.00 0.00 H new ATOM 689 N LEU A 48 1.897 58.260 101.098 1.00 0.00 N ATOM 690 CA LEU A 48 1.778 59.604 100.464 1.00 0.00 C ATOM 691 C LEU A 48 1.457 60.656 101.528 1.00 0.00 C ATOM 692 O LEU A 48 0.698 61.575 101.294 1.00 0.00 O ATOM 693 CB LEU A 48 0.661 59.577 99.419 1.00 0.00 C ATOM 694 CG LEU A 48 1.119 58.769 98.205 1.00 0.00 C ATOM 695 CD1 LEU A 48 0.162 57.598 97.980 1.00 0.00 C ATOM 696 CD2 LEU A 48 1.124 59.669 96.968 1.00 0.00 C ATOM 0 H LEU A 48 1.022 57.860 101.438 1.00 0.00 H new ATOM 0 HA LEU A 48 2.723 59.859 99.983 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.240 59.135 99.845 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.405 60.593 99.118 1.00 0.00 H new ATOM 0 HG LEU A 48 2.124 58.386 98.381 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.489 57.022 97.114 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.158 56.957 98.862 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.844 57.979 97.804 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.450 59.094 96.101 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.119 60.051 96.792 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.807 60.504 97.128 1.00 0.00 H new ATOM 708 N ALA A 49 2.032 60.535 102.694 1.00 0.00 N ATOM 709 CA ALA A 49 1.761 61.538 103.763 1.00 0.00 C ATOM 710 C ALA A 49 2.828 62.631 103.710 1.00 0.00 C ATOM 711 O ALA A 49 3.938 62.387 103.281 1.00 0.00 O ATOM 712 CB ALA A 49 1.807 60.855 105.130 1.00 0.00 C ATOM 0 H ALA A 49 2.676 59.787 102.952 1.00 0.00 H new ATOM 0 HA ALA A 49 0.775 61.976 103.609 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.609 61.590 105.911 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.052 60.070 105.170 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.793 60.418 105.285 1.00 0.00 H new ATOM 718 N PRO A 50 2.466 63.803 104.163 1.00 0.00 N ATOM 719 CA PRO A 50 3.388 64.948 104.194 1.00 0.00 C ATOM 720 C PRO A 50 4.381 64.754 105.337 1.00 0.00 C ATOM 721 O PRO A 50 5.513 65.192 105.279 1.00 0.00 O ATOM 722 CB PRO A 50 2.469 66.147 104.449 1.00 0.00 C ATOM 723 CG PRO A 50 1.185 65.578 105.097 1.00 0.00 C ATOM 724 CD PRO A 50 1.117 64.094 104.694 1.00 0.00 C ATOM 0 HA PRO A 50 3.975 65.073 103.284 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.949 66.872 105.107 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.238 66.665 103.518 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.217 65.685 106.181 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.303 66.116 104.749 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.879 63.459 105.548 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.347 63.920 103.943 1.00 0.00 H new ATOM 732 N ASN A 51 3.962 64.080 106.372 1.00 0.00 N ATOM 733 CA ASN A 51 4.873 63.828 107.521 1.00 0.00 C ATOM 734 C ASN A 51 5.406 62.393 107.426 1.00 0.00 C ATOM 735 O ASN A 51 4.661 61.486 107.114 1.00 0.00 O ATOM 736 CB ASN A 51 4.100 63.999 108.832 1.00 0.00 C ATOM 737 CG ASN A 51 3.313 65.310 108.795 1.00 0.00 C ATOM 738 OD1 ASN A 51 3.740 66.304 109.346 1.00 0.00 O ATOM 739 ND2 ASN A 51 2.171 65.353 108.163 1.00 0.00 N ATOM 0 H ASN A 51 3.024 63.692 106.471 1.00 0.00 H new ATOM 0 HA ASN A 51 5.703 64.534 107.497 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.421 63.159 108.978 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.790 64.001 109.676 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.638 66.222 108.132 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.813 64.518 107.700 1.00 0.00 H new ATOM 746 N PRO A 52 6.674 62.221 107.704 1.00 0.00 N ATOM 747 CA PRO A 52 7.312 60.893 107.662 1.00 0.00 C ATOM 748 C PRO A 52 6.910 60.074 108.897 1.00 0.00 C ATOM 749 O PRO A 52 7.013 58.864 108.907 1.00 0.00 O ATOM 750 CB PRO A 52 8.810 61.210 107.667 1.00 0.00 C ATOM 751 CG PRO A 52 8.952 62.628 108.264 1.00 0.00 C ATOM 752 CD PRO A 52 7.586 63.319 108.086 1.00 0.00 C ATOM 0 HA PRO A 52 7.019 60.298 106.797 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.360 60.481 108.262 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.219 61.171 106.657 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.227 62.579 109.318 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.738 63.186 107.755 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.262 63.804 109.007 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.626 64.090 107.316 1.00 0.00 H new ATOM 760 N ALA A 53 6.444 60.722 109.937 1.00 0.00 N ATOM 761 CA ALA A 53 6.032 59.972 111.157 1.00 0.00 C ATOM 762 C ALA A 53 4.694 59.278 110.893 1.00 0.00 C ATOM 763 O ALA A 53 4.311 58.359 111.591 1.00 0.00 O ATOM 764 CB ALA A 53 5.877 60.945 112.326 1.00 0.00 C ATOM 0 H ALA A 53 6.333 61.734 109.991 1.00 0.00 H new ATOM 0 HA ALA A 53 6.790 59.228 111.403 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.576 60.396 113.218 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.827 61.445 112.511 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.117 61.688 112.083 1.00 0.00 H new ATOM 770 N ASP A 54 3.981 59.710 109.889 1.00 0.00 N ATOM 771 CA ASP A 54 2.670 59.075 109.578 1.00 0.00 C ATOM 772 C ASP A 54 2.763 58.358 108.230 1.00 0.00 C ATOM 773 O ASP A 54 1.765 58.045 107.611 1.00 0.00 O ATOM 774 CB ASP A 54 1.586 60.153 109.507 1.00 0.00 C ATOM 775 CG ASP A 54 1.198 60.582 110.923 1.00 0.00 C ATOM 776 OD1 ASP A 54 2.069 60.589 111.777 1.00 0.00 O ATOM 777 OD2 ASP A 54 0.037 60.896 111.129 1.00 0.00 O ATOM 0 H ASP A 54 4.250 60.475 109.271 1.00 0.00 H new ATOM 0 HA ASP A 54 2.418 58.357 110.358 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.949 61.012 108.942 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.712 59.771 108.979 1.00 0.00 H new ATOM 782 N LYS A 55 3.955 58.097 107.769 1.00 0.00 N ATOM 783 CA LYS A 55 4.116 57.404 106.461 1.00 0.00 C ATOM 784 C LYS A 55 3.702 55.926 106.614 1.00 0.00 C ATOM 785 O LYS A 55 2.643 55.630 107.141 1.00 0.00 O ATOM 786 CB LYS A 55 5.579 57.527 106.018 1.00 0.00 C ATOM 787 CG LYS A 55 5.692 57.259 104.513 1.00 0.00 C ATOM 788 CD LYS A 55 4.992 58.376 103.732 1.00 0.00 C ATOM 789 CE LYS A 55 5.394 59.739 104.297 1.00 0.00 C ATOM 790 NZ LYS A 55 6.880 59.852 104.309 1.00 0.00 N ATOM 0 H LYS A 55 4.826 58.335 108.243 1.00 0.00 H new ATOM 0 HA LYS A 55 3.480 57.859 105.702 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.955 58.524 106.248 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.196 56.818 106.570 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.741 57.202 104.222 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.242 56.296 104.271 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.260 58.317 102.677 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.911 58.252 103.794 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.963 60.537 103.693 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.001 59.856 105.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.152 60.831 104.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.271 59.213 105.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.256 59.591 103.375 1.00 0.00 H new ATOM 804 N CYS A 56 4.509 54.995 106.164 1.00 0.00 N ATOM 805 CA CYS A 56 4.140 53.556 106.305 1.00 0.00 C ATOM 806 C CYS A 56 4.904 52.953 107.487 1.00 0.00 C ATOM 807 O CYS A 56 6.079 52.660 107.391 1.00 0.00 O ATOM 808 CB CYS A 56 4.510 52.799 105.027 1.00 0.00 C ATOM 809 SG CYS A 56 3.994 53.757 103.582 1.00 0.00 S ATOM 0 H CYS A 56 5.404 55.171 105.707 1.00 0.00 H new ATOM 0 HA CYS A 56 3.067 53.473 106.476 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.585 52.624 104.995 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.028 51.822 105.019 1.00 0.00 H new ATOM 814 N LYS A 57 4.254 52.769 108.603 1.00 0.00 N ATOM 815 CA LYS A 57 4.956 52.190 109.784 1.00 0.00 C ATOM 816 C LYS A 57 4.455 50.766 110.040 1.00 0.00 C ATOM 817 O LYS A 57 3.468 50.333 109.478 1.00 0.00 O ATOM 818 CB LYS A 57 4.677 53.056 111.014 1.00 0.00 C ATOM 819 CG LYS A 57 5.821 54.053 111.206 1.00 0.00 C ATOM 820 CD LYS A 57 6.949 53.387 111.995 1.00 0.00 C ATOM 821 CE LYS A 57 7.839 54.462 112.622 1.00 0.00 C ATOM 822 NZ LYS A 57 8.812 53.819 113.550 1.00 0.00 N ATOM 0 H LYS A 57 3.270 52.994 108.749 1.00 0.00 H new ATOM 0 HA LYS A 57 6.028 52.163 109.588 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.734 53.588 110.891 1.00 0.00 H new ATOM 0 HB3 LYS A 57 4.576 52.428 111.899 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.190 54.391 110.238 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.464 54.936 111.736 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.534 52.745 112.772 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.540 52.749 111.337 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.370 55.010 111.843 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.229 55.186 113.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.418 54.548 113.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.296 53.315 114.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.402 53.145 113.022 1.00 0.00 H new ATOM 836 N ALA A 58 5.129 50.034 110.887 1.00 0.00 N ATOM 837 CA ALA A 58 4.693 48.640 111.183 1.00 0.00 C ATOM 838 C ALA A 58 3.322 48.670 111.863 1.00 0.00 C ATOM 839 O ALA A 58 2.506 47.820 111.546 1.00 0.00 O ATOM 840 CB ALA A 58 5.710 47.975 112.112 1.00 0.00 C ATOM 841 OXT ALA A 58 3.112 49.542 112.690 1.00 0.00 O ATOM 0 H ALA A 58 5.963 50.342 111.386 1.00 0.00 H new ATOM 0 HA ALA A 58 4.626 48.074 110.254 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.392 46.955 112.329 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.686 47.955 111.628 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.777 48.540 113.042 1.00 0.00 H new