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= -9.53! C(o=-13!,f=-12!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -3.37! USER MOD Set 2.1: A 8 ASN : amide:sc= -5.52! C(o=-8.3!,f=-17!) USER MOD Set 2.2: A 31 THR OG1 : rot -90:sc= -2.82! USER MOD Single : A 6 ASN : amide:sc= -4.25! C(o=-4.3!,f=-5.2!) USER MOD Single : A 12 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.018) USER MOD Single : A 16 ASN : amide:sc= -6.1! C(o=-6.1!,f=-5.6!) 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= -0.061 K(o=-0.061,f=-1.3!) USER MOD Single : A 35 TYR OH : rot 150:sc= -0.442 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc=-0.00184 X(o=-0.0018,f=-0.15) USER MOD Single : A 51 ASN : amide:sc= -0.307 K(o=-0.31,f=-2.5!) USER MOD Single : A 55 LYS NZ :NH3+ 175:sc= -0.259 (180deg=-0.284) USER MOD Single : A 57 LYS NZ :NH3+ 158:sc=-0.00758 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 9.296 62.653 88.851 1.00 0.00 N ATOM 69 CA CYS A 5 8.729 61.702 89.849 1.00 0.00 C ATOM 70 C CYS A 5 8.753 62.344 91.237 1.00 0.00 C ATOM 71 O CYS A 5 9.474 63.292 91.479 1.00 0.00 O ATOM 72 CB CYS A 5 9.567 60.423 89.865 1.00 0.00 C ATOM 73 SG CYS A 5 8.485 58.995 90.115 1.00 0.00 S ATOM 0 HA CYS A 5 7.701 61.461 89.578 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.111 60.320 88.926 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.311 60.473 90.660 1.00 0.00 H new ATOM 78 N ASN A 6 7.970 61.835 92.150 1.00 0.00 N ATOM 79 CA ASN A 6 7.945 62.414 93.524 1.00 0.00 C ATOM 80 C ASN A 6 7.373 61.385 94.504 1.00 0.00 C ATOM 81 O ASN A 6 7.335 60.204 94.224 1.00 0.00 O ATOM 82 CB ASN A 6 7.058 63.663 93.529 1.00 0.00 C ATOM 83 CG ASN A 6 7.599 64.682 92.523 1.00 0.00 C ATOM 84 OD1 ASN A 6 7.256 64.643 91.358 1.00 0.00 O ATOM 85 ND2 ASN A 6 8.435 65.598 92.926 1.00 0.00 N ATOM 0 H ASN A 6 7.346 61.042 92.003 1.00 0.00 H new ATOM 0 HA ASN A 6 8.958 62.679 93.825 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.033 63.394 93.274 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.034 64.100 94.527 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.801 66.282 92.263 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.723 65.631 93.904 1.00 0.00 H new ATOM 92 N ASP A 7 6.922 61.833 95.647 1.00 0.00 N ATOM 93 CA ASP A 7 6.338 60.901 96.658 1.00 0.00 C ATOM 94 C ASP A 7 7.451 60.233 97.472 1.00 0.00 C ATOM 95 O ASP A 7 7.670 60.562 98.621 1.00 0.00 O ATOM 96 CB ASP A 7 5.499 59.828 95.958 1.00 0.00 C ATOM 97 CG ASP A 7 4.668 60.470 94.846 1.00 0.00 C ATOM 98 OD1 ASP A 7 4.668 61.688 94.759 1.00 0.00 O ATOM 99 OD2 ASP A 7 4.044 59.733 94.100 1.00 0.00 O ATOM 0 H ASP A 7 6.933 62.814 95.926 1.00 0.00 H new ATOM 0 HA ASP A 7 5.701 61.474 97.332 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.149 59.058 95.542 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.844 59.337 96.678 1.00 0.00 H new ATOM 104 N ASN A 8 8.149 59.288 96.898 1.00 0.00 N ATOM 105 CA ASN A 8 9.231 58.604 97.664 1.00 0.00 C ATOM 106 C ASN A 8 10.505 58.518 96.822 1.00 0.00 C ATOM 107 O ASN A 8 10.885 57.460 96.366 1.00 0.00 O ATOM 108 CB ASN A 8 8.774 57.192 98.034 1.00 0.00 C ATOM 109 CG ASN A 8 7.297 57.222 98.429 1.00 0.00 C ATOM 110 OD1 ASN A 8 6.474 56.587 97.799 1.00 0.00 O ATOM 111 ND2 ASN A 8 6.923 57.938 99.454 1.00 0.00 N ATOM 0 H ASN A 8 8.018 58.963 95.940 1.00 0.00 H new ATOM 0 HA ASN A 8 9.441 59.176 98.567 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.922 56.517 97.191 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.374 56.808 98.859 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.940 57.965 99.726 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.613 58.471 99.983 1.00 0.00 H new ATOM 118 N ILE A 9 11.182 59.617 96.638 1.00 0.00 N ATOM 119 CA ILE A 9 12.447 59.594 95.848 1.00 0.00 C ATOM 120 C ILE A 9 13.412 60.629 96.427 1.00 0.00 C ATOM 121 O ILE A 9 13.002 61.623 96.991 1.00 0.00 O ATOM 122 CB ILE A 9 12.147 59.927 94.388 1.00 0.00 C ATOM 123 CG1 ILE A 9 11.302 61.198 94.320 1.00 0.00 C ATOM 124 CG2 ILE A 9 11.379 58.771 93.748 1.00 0.00 C ATOM 125 CD1 ILE A 9 12.187 62.378 93.918 1.00 0.00 C ATOM 0 H ILE A 9 10.914 60.532 97.001 1.00 0.00 H new ATOM 0 HA ILE A 9 12.897 58.603 95.900 1.00 0.00 H new ATOM 0 HB ILE A 9 13.083 60.082 93.851 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.495 61.073 93.598 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.838 61.391 95.287 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.165 59.009 92.706 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.981 57.863 93.797 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.443 58.615 94.284 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.584 63.285 93.869 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.978 62.507 94.656 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.630 62.184 92.941 1.00 0.00 H new ATOM 137 N ASP A 10 14.691 60.399 96.308 1.00 0.00 N ATOM 138 CA ASP A 10 15.671 61.373 96.872 1.00 0.00 C ATOM 139 C ASP A 10 16.389 62.119 95.739 1.00 0.00 C ATOM 140 O ASP A 10 16.704 61.537 94.722 1.00 0.00 O ATOM 141 CB ASP A 10 16.705 60.621 97.712 1.00 0.00 C ATOM 142 CG ASP A 10 16.253 60.591 99.174 1.00 0.00 C ATOM 143 OD1 ASP A 10 15.725 61.591 99.631 1.00 0.00 O ATOM 144 OD2 ASP A 10 16.444 59.568 99.810 1.00 0.00 O ATOM 0 H ASP A 10 15.099 59.585 95.848 1.00 0.00 H new ATOM 0 HA ASP A 10 15.138 62.093 97.493 1.00 0.00 H new ATOM 0 HB2 ASP A 10 16.824 59.605 97.336 1.00 0.00 H new ATOM 0 HB3 ASP A 10 17.677 61.107 97.631 1.00 0.00 H new ATOM 149 N PRO A 11 16.638 63.390 95.956 1.00 0.00 N ATOM 150 CA PRO A 11 17.336 64.241 94.972 1.00 0.00 C ATOM 151 C PRO A 11 18.839 63.963 94.998 1.00 0.00 C ATOM 152 O PRO A 11 19.588 64.451 94.176 1.00 0.00 O ATOM 153 CB PRO A 11 17.055 65.662 95.461 1.00 0.00 C ATOM 154 CG PRO A 11 16.718 65.545 96.965 1.00 0.00 C ATOM 155 CD PRO A 11 16.251 64.097 97.195 1.00 0.00 C ATOM 0 HA PRO A 11 17.003 64.066 93.949 1.00 0.00 H new ATOM 0 HB2 PRO A 11 17.921 66.305 95.306 1.00 0.00 H new ATOM 0 HB3 PRO A 11 16.226 66.106 94.910 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.590 65.773 97.577 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.938 66.253 97.244 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.730 63.658 98.070 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.175 64.047 97.362 1.00 0.00 H new ATOM 163 N ASN A 12 19.284 63.201 95.955 1.00 0.00 N ATOM 164 CA ASN A 12 20.746 62.910 96.058 1.00 0.00 C ATOM 165 C ASN A 12 21.170 61.866 95.012 1.00 0.00 C ATOM 166 O ASN A 12 22.144 62.061 94.311 1.00 0.00 O ATOM 167 CB ASN A 12 21.061 62.383 97.459 1.00 0.00 C ATOM 168 CG ASN A 12 22.127 63.270 98.109 1.00 0.00 C ATOM 169 OD1 ASN A 12 21.977 63.689 99.240 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.202 63.576 97.437 1.00 0.00 N ATOM 0 H ASN A 12 18.703 62.766 96.671 1.00 0.00 H new ATOM 0 HA ASN A 12 21.298 63.831 95.873 1.00 0.00 H new ATOM 0 HB2 ASN A 12 20.157 62.376 98.068 1.00 0.00 H new ATOM 0 HB3 ASN A 12 21.415 61.354 97.401 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.917 64.167 97.861 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.328 63.224 96.488 1.00 0.00 H new ATOM 177 N ALA A 13 20.470 60.767 94.888 1.00 0.00 N ATOM 178 CA ALA A 13 20.876 59.753 93.874 1.00 0.00 C ATOM 179 C ALA A 13 20.974 60.431 92.505 1.00 0.00 C ATOM 180 O ALA A 13 20.900 61.640 92.397 1.00 0.00 O ATOM 181 CB ALA A 13 19.839 58.629 93.823 1.00 0.00 C ATOM 0 H ALA A 13 19.645 60.531 95.439 1.00 0.00 H new ATOM 0 HA ALA A 13 21.843 59.329 94.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.140 57.890 93.080 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.770 58.153 94.801 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.868 59.042 93.551 1.00 0.00 H new ATOM 187 N VAL A 14 21.160 59.676 91.458 1.00 0.00 N ATOM 188 CA VAL A 14 21.284 60.308 90.113 1.00 0.00 C ATOM 189 C VAL A 14 20.077 59.962 89.232 1.00 0.00 C ATOM 190 O VAL A 14 20.133 59.064 88.415 1.00 0.00 O ATOM 191 CB VAL A 14 22.562 59.808 89.439 1.00 0.00 C ATOM 192 CG1 VAL A 14 22.757 60.537 88.110 1.00 0.00 C ATOM 193 CG2 VAL A 14 23.759 60.085 90.351 1.00 0.00 C ATOM 0 H VAL A 14 21.231 58.659 91.473 1.00 0.00 H new ATOM 0 HA VAL A 14 21.322 61.390 90.239 1.00 0.00 H new ATOM 0 HB VAL A 14 22.482 58.736 89.257 1.00 0.00 H new ATOM 0 HG11 VAL A 14 23.668 60.180 87.630 1.00 0.00 H new ATOM 0 HG12 VAL A 14 21.904 60.343 87.460 1.00 0.00 H new ATOM 0 HG13 VAL A 14 22.838 61.609 88.291 1.00 0.00 H new ATOM 0 HG21 VAL A 14 24.671 59.729 89.872 1.00 0.00 H new ATOM 0 HG22 VAL A 14 23.838 61.157 90.532 1.00 0.00 H new ATOM 0 HG23 VAL A 14 23.621 59.566 91.300 1.00 0.00 H new ATOM 203 N GLY A 15 18.992 60.681 89.369 1.00 0.00 N ATOM 204 CA GLY A 15 17.803 60.401 88.515 1.00 0.00 C ATOM 205 C GLY A 15 16.712 59.697 89.328 1.00 0.00 C ATOM 206 O GLY A 15 15.538 59.951 89.154 1.00 0.00 O ATOM 0 H GLY A 15 18.880 61.447 90.033 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.415 61.333 88.105 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.094 59.778 87.669 1.00 0.00 H new ATOM 210 N ASN A 16 17.087 58.809 90.209 1.00 0.00 N ATOM 211 CA ASN A 16 16.064 58.083 91.022 1.00 0.00 C ATOM 212 C ASN A 16 15.000 57.456 90.103 1.00 0.00 C ATOM 213 O ASN A 16 13.929 57.084 90.548 1.00 0.00 O ATOM 214 CB ASN A 16 15.373 59.063 91.974 1.00 0.00 C ATOM 215 CG ASN A 16 16.394 59.659 92.943 1.00 0.00 C ATOM 216 OD1 ASN A 16 16.413 59.316 94.111 1.00 0.00 O ATOM 217 ND2 ASN A 16 17.243 60.551 92.507 1.00 0.00 N ATOM 0 H ASN A 16 18.056 58.554 90.402 1.00 0.00 H new ATOM 0 HA ASN A 16 16.565 57.298 91.589 1.00 0.00 H new ATOM 0 HB2 ASN A 16 14.893 59.859 91.404 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.588 58.550 92.530 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.924 60.962 93.146 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.225 60.837 91.528 1.00 0.00 H new ATOM 224 N CYS A 17 15.271 57.336 88.829 1.00 0.00 N ATOM 225 CA CYS A 17 14.256 56.743 87.913 1.00 0.00 C ATOM 226 C CYS A 17 14.903 55.640 87.069 1.00 0.00 C ATOM 227 O CYS A 17 16.110 55.497 87.049 1.00 0.00 O ATOM 228 CB CYS A 17 13.720 57.838 86.990 1.00 0.00 C ATOM 229 SG CYS A 17 15.068 58.468 85.960 1.00 0.00 S ATOM 0 H CYS A 17 16.145 57.621 88.387 1.00 0.00 H new ATOM 0 HA CYS A 17 13.441 56.316 88.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 12.922 57.441 86.362 1.00 0.00 H new ATOM 0 HB3 CYS A 17 13.289 58.647 87.579 1.00 0.00 H new ATOM 0 HG CYS A 17 14.614 59.398 85.173 1.00 0.00 H new ATOM 234 N ASN A 18 14.123 54.865 86.352 1.00 0.00 N ATOM 235 CA ASN A 18 14.736 53.798 85.505 1.00 0.00 C ATOM 236 C ASN A 18 15.443 54.469 84.327 1.00 0.00 C ATOM 237 O ASN A 18 14.841 55.205 83.570 1.00 0.00 O ATOM 238 CB ASN A 18 13.675 52.825 84.956 1.00 0.00 C ATOM 239 CG ASN A 18 12.465 52.722 85.884 1.00 0.00 C ATOM 240 OD1 ASN A 18 12.343 51.778 86.639 1.00 0.00 O ATOM 241 ND2 ASN A 18 11.538 53.636 85.831 1.00 0.00 N ATOM 0 H ASN A 18 13.105 54.925 86.318 1.00 0.00 H new ATOM 0 HA ASN A 18 15.433 53.227 86.118 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.350 53.160 83.971 1.00 0.00 H new ATOM 0 HB3 ASN A 18 14.119 51.838 84.827 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.711 53.559 86.423 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.639 54.429 85.198 1.00 0.00 H new ATOM 248 N ARG A 19 16.715 54.237 84.168 1.00 0.00 N ATOM 249 CA ARG A 19 17.456 54.875 83.044 1.00 0.00 C ATOM 250 C ARG A 19 16.866 54.439 81.699 1.00 0.00 C ATOM 251 O ARG A 19 17.108 55.057 80.682 1.00 0.00 O ATOM 252 CB ARG A 19 18.927 54.454 83.106 1.00 0.00 C ATOM 253 CG ARG A 19 19.732 55.270 82.092 1.00 0.00 C ATOM 254 CD ARG A 19 20.805 56.081 82.822 1.00 0.00 C ATOM 255 NE ARG A 19 21.059 57.346 82.077 1.00 0.00 N ATOM 256 CZ ARG A 19 21.441 57.304 80.831 1.00 0.00 C ATOM 257 NH1 ARG A 19 22.346 56.442 80.455 1.00 0.00 N ATOM 258 NH2 ARG A 19 20.917 58.122 79.960 1.00 0.00 N ATOM 0 H ARG A 19 17.275 53.632 84.769 1.00 0.00 H new ATOM 0 HA ARG A 19 17.370 55.958 83.135 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.320 54.612 84.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 19.022 53.390 82.890 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.197 54.606 81.363 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.070 55.937 81.540 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.480 56.303 83.838 1.00 0.00 H new ATOM 0 HD3 ARG A 19 21.725 55.501 82.901 1.00 0.00 H new ATOM 0 HE ARG A 19 20.934 58.245 82.542 1.00 0.00 H new ATOM 0 HH11 ARG A 19 22.754 55.801 81.136 1.00 0.00 H new ATOM 0 HH12 ARG A 19 22.645 56.409 79.480 1.00 0.00 H new ATOM 0 HH21 ARG A 19 20.209 58.794 80.254 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.216 58.089 78.985 1.00 0.00 H new ATOM 272 N LEU A 20 16.116 53.369 81.671 1.00 0.00 N ATOM 273 CA LEU A 20 15.552 52.905 80.368 1.00 0.00 C ATOM 274 C LEU A 20 14.045 53.200 80.257 1.00 0.00 C ATOM 275 O LEU A 20 13.565 53.558 79.200 1.00 0.00 O ATOM 276 CB LEU A 20 15.792 51.400 80.216 1.00 0.00 C ATOM 277 CG LEU A 20 15.465 50.688 81.530 1.00 0.00 C ATOM 278 CD1 LEU A 20 14.747 49.370 81.230 1.00 0.00 C ATOM 279 CD2 LEU A 20 16.763 50.400 82.288 1.00 0.00 C ATOM 0 H LEU A 20 15.871 52.802 82.483 1.00 0.00 H new ATOM 0 HA LEU A 20 16.057 53.451 79.571 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.172 51.003 79.412 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.830 51.214 79.939 1.00 0.00 H new ATOM 0 HG LEU A 20 14.821 51.323 82.138 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.513 48.862 82.166 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.824 49.574 80.688 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.392 48.734 80.623 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.532 49.893 83.225 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.406 49.764 81.680 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.276 51.338 82.500 1.00 0.00 H new ATOM 291 N THR A 21 13.283 53.043 81.310 1.00 0.00 N ATOM 292 CA THR A 21 11.819 53.309 81.198 1.00 0.00 C ATOM 293 C THR A 21 11.514 54.773 81.537 1.00 0.00 C ATOM 294 O THR A 21 10.721 55.415 80.877 1.00 0.00 O ATOM 295 CB THR A 21 11.051 52.389 82.154 1.00 0.00 C ATOM 296 OG1 THR A 21 11.933 51.901 83.155 1.00 0.00 O ATOM 297 CG2 THR A 21 10.467 51.213 81.371 1.00 0.00 C ATOM 0 H THR A 21 13.607 52.746 82.231 1.00 0.00 H new ATOM 0 HA THR A 21 11.505 53.112 80.173 1.00 0.00 H new ATOM 0 HB THR A 21 10.243 52.949 82.625 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.441 51.314 83.767 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.921 50.559 82.051 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.789 51.587 80.604 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.274 50.653 80.899 1.00 0.00 H new ATOM 305 N GLY A 22 12.129 55.309 82.556 1.00 0.00 N ATOM 306 CA GLY A 22 11.855 56.730 82.921 1.00 0.00 C ATOM 307 C GLY A 22 10.724 56.780 83.960 1.00 0.00 C ATOM 308 O GLY A 22 9.596 57.100 83.641 1.00 0.00 O ATOM 0 H GLY A 22 12.806 54.829 83.149 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.755 57.194 83.324 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.574 57.297 82.034 1.00 0.00 H new ATOM 312 N GLU A 23 11.008 56.456 85.198 1.00 0.00 N ATOM 313 CA GLU A 23 9.944 56.478 86.239 1.00 0.00 C ATOM 314 C GLU A 23 10.572 56.141 87.596 1.00 0.00 C ATOM 315 O GLU A 23 11.668 55.621 87.665 1.00 0.00 O ATOM 316 CB GLU A 23 8.881 55.431 85.888 1.00 0.00 C ATOM 317 CG GLU A 23 7.486 55.999 86.161 1.00 0.00 C ATOM 318 CD GLU A 23 7.272 57.253 85.312 1.00 0.00 C ATOM 319 OE1 GLU A 23 7.167 57.116 84.105 1.00 0.00 O ATOM 320 OE2 GLU A 23 7.218 58.330 85.883 1.00 0.00 O ATOM 0 H GLU A 23 11.932 56.178 85.529 1.00 0.00 H new ATOM 0 HA GLU A 23 9.481 57.464 86.285 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.969 55.147 84.839 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.038 54.528 86.478 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.726 55.254 85.927 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.380 56.240 87.219 1.00 0.00 H new ATOM 327 N CYS A 24 9.894 56.432 88.677 1.00 0.00 N ATOM 328 CA CYS A 24 10.471 56.125 90.015 1.00 0.00 C ATOM 329 C CYS A 24 10.991 54.687 90.021 1.00 0.00 C ATOM 330 O CYS A 24 10.238 53.743 89.904 1.00 0.00 O ATOM 331 CB CYS A 24 9.387 56.276 91.085 1.00 0.00 C ATOM 332 SG CYS A 24 9.332 57.994 91.651 1.00 0.00 S ATOM 0 H CYS A 24 8.971 56.866 88.689 1.00 0.00 H new ATOM 0 HA CYS A 24 11.289 56.813 90.227 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.418 55.984 90.680 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.594 55.612 91.924 1.00 0.00 H new ATOM 337 N LEU A 25 12.279 54.518 90.147 1.00 0.00 N ATOM 338 CA LEU A 25 12.855 53.142 90.151 1.00 0.00 C ATOM 339 C LEU A 25 13.635 52.926 91.450 1.00 0.00 C ATOM 340 O LEU A 25 14.376 51.976 91.597 1.00 0.00 O ATOM 341 CB LEU A 25 13.780 52.996 88.937 1.00 0.00 C ATOM 342 CG LEU A 25 14.589 51.714 89.025 1.00 0.00 C ATOM 343 CD1 LEU A 25 13.661 50.545 89.351 1.00 0.00 C ATOM 344 CD2 LEU A 25 15.272 51.446 87.684 1.00 0.00 C ATOM 0 H LEU A 25 12.958 55.273 90.247 1.00 0.00 H new ATOM 0 HA LEU A 25 12.064 52.395 90.092 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.188 52.996 88.022 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.452 53.852 88.882 1.00 0.00 H new ATOM 0 HG LEU A 25 15.341 51.818 89.807 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.243 49.625 89.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.167 50.728 90.305 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.910 50.447 88.567 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.852 50.526 87.749 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.517 51.345 86.905 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.935 52.276 87.441 1.00 0.00 H new ATOM 356 N LYS A 26 13.466 53.803 92.399 1.00 0.00 N ATOM 357 CA LYS A 26 14.190 53.654 93.690 1.00 0.00 C ATOM 358 C LYS A 26 13.394 54.348 94.801 1.00 0.00 C ATOM 359 O LYS A 26 13.827 55.343 95.348 1.00 0.00 O ATOM 360 CB LYS A 26 15.567 54.310 93.577 1.00 0.00 C ATOM 361 CG LYS A 26 16.332 53.694 92.404 1.00 0.00 C ATOM 362 CD LYS A 26 17.714 54.345 92.295 1.00 0.00 C ATOM 363 CE LYS A 26 17.862 55.006 90.923 1.00 0.00 C ATOM 364 NZ LYS A 26 18.177 53.969 89.900 1.00 0.00 N ATOM 0 H LYS A 26 12.856 54.618 92.336 1.00 0.00 H new ATOM 0 HA LYS A 26 14.304 52.595 93.924 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.458 55.385 93.430 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.125 54.170 94.503 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.436 52.619 92.549 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.776 53.839 91.478 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.841 55.087 93.083 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.493 53.595 92.435 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.941 55.526 90.657 1.00 0.00 H new ATOM 0 HE3 LYS A 26 18.654 55.755 90.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.277 54.420 88.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.066 53.492 90.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.407 53.270 89.866 1.00 0.00 H new ATOM 378 N CYS A 27 12.235 53.844 95.145 1.00 0.00 N ATOM 379 CA CYS A 27 11.447 54.503 96.218 1.00 0.00 C ATOM 380 C CYS A 27 12.337 54.655 97.452 1.00 0.00 C ATOM 381 O CYS A 27 13.240 53.871 97.672 1.00 0.00 O ATOM 382 CB CYS A 27 10.228 53.645 96.560 1.00 0.00 C ATOM 383 SG CYS A 27 9.323 53.249 95.042 1.00 0.00 S ATOM 0 H CYS A 27 11.809 53.015 94.732 1.00 0.00 H new ATOM 0 HA CYS A 27 11.105 55.483 95.884 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.544 52.728 97.058 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.579 54.177 97.255 1.00 0.00 H new ATOM 388 N ILE A 28 12.119 55.669 98.242 1.00 0.00 N ATOM 389 CA ILE A 28 12.995 55.864 99.438 1.00 0.00 C ATOM 390 C ILE A 28 12.304 55.454 100.744 1.00 0.00 C ATOM 391 O ILE A 28 12.773 54.586 101.447 1.00 0.00 O ATOM 392 CB ILE A 28 13.438 57.330 99.545 1.00 0.00 C ATOM 393 CG1 ILE A 28 12.546 58.242 98.706 1.00 0.00 C ATOM 394 CG2 ILE A 28 14.876 57.469 99.049 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.708 59.684 99.188 1.00 0.00 C ATOM 0 H ILE A 28 11.383 56.364 98.117 1.00 0.00 H new ATOM 0 HA ILE A 28 13.862 55.218 99.297 1.00 0.00 H new ATOM 0 HB ILE A 28 13.362 57.626 100.591 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.815 58.165 97.653 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.505 57.932 98.792 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.188 58.510 99.126 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.533 56.847 99.658 1.00 0.00 H new ATOM 0 HG23 ILE A 28 14.935 57.148 98.009 1.00 0.00 H new ATOM 0 HD11 ILE A 28 12.073 60.340 98.592 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.418 59.752 100.236 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.749 59.989 99.079 1.00 0.00 H new ATOM 407 N TYR A 29 11.242 56.115 101.094 1.00 0.00 N ATOM 408 CA TYR A 29 10.536 55.829 102.387 1.00 0.00 C ATOM 409 C TYR A 29 9.820 54.466 102.395 1.00 0.00 C ATOM 410 O TYR A 29 8.606 54.407 102.372 1.00 0.00 O ATOM 411 CB TYR A 29 9.491 56.917 102.632 1.00 0.00 C ATOM 412 CG TYR A 29 10.152 58.274 102.629 1.00 0.00 C ATOM 413 CD1 TYR A 29 10.978 58.654 103.693 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.933 59.157 101.564 1.00 0.00 C ATOM 415 CE1 TYR A 29 11.585 59.914 103.693 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.539 60.418 101.564 1.00 0.00 C ATOM 417 CZ TYR A 29 11.366 60.797 102.627 1.00 0.00 C ATOM 418 OH TYR A 29 11.963 62.041 102.629 1.00 0.00 O ATOM 0 H TYR A 29 10.819 56.856 100.535 1.00 0.00 H new ATOM 0 HA TYR A 29 11.297 55.810 103.168 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.722 56.876 101.860 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.994 56.747 103.587 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.147 57.974 104.515 1.00 0.00 H new ATOM 0 HD2 TYR A 29 9.296 58.864 100.742 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.222 60.206 104.514 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.368 61.099 100.743 1.00 0.00 H new ATOM 0 HH TYR A 29 11.708 62.527 101.817 1.00 0.00 H new ATOM 428 N ASN A 30 10.560 53.385 102.478 1.00 0.00 N ATOM 429 CA ASN A 30 9.954 52.017 102.544 1.00 0.00 C ATOM 430 C ASN A 30 8.596 51.986 101.854 1.00 0.00 C ATOM 431 O ASN A 30 7.588 51.662 102.451 1.00 0.00 O ATOM 432 CB ASN A 30 9.787 51.610 104.009 1.00 0.00 C ATOM 433 CG ASN A 30 11.052 50.896 104.488 1.00 0.00 C ATOM 434 OD1 ASN A 30 12.097 51.012 103.879 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.003 50.157 105.563 1.00 0.00 N ATOM 0 H ASN A 30 11.580 53.395 102.503 1.00 0.00 H new ATOM 0 HA ASN A 30 10.617 51.320 102.032 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.599 52.491 104.623 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.923 50.955 104.119 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.841 49.678 105.891 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.126 50.059 106.075 1.00 0.00 H new ATOM 442 N THR A 31 8.564 52.312 100.603 1.00 0.00 N ATOM 443 CA THR A 31 7.268 52.296 99.865 1.00 0.00 C ATOM 444 C THR A 31 7.390 51.341 98.677 1.00 0.00 C ATOM 445 O THR A 31 8.468 51.113 98.163 1.00 0.00 O ATOM 446 CB THR A 31 6.944 53.704 99.364 1.00 0.00 C ATOM 447 OG1 THR A 31 8.062 54.224 98.660 1.00 0.00 O ATOM 448 CG2 THR A 31 6.622 54.610 100.553 1.00 0.00 C ATOM 0 H THR A 31 9.376 52.590 100.052 1.00 0.00 H new ATOM 0 HA THR A 31 6.468 51.963 100.527 1.00 0.00 H new ATOM 0 HB THR A 31 6.082 53.662 98.698 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.648 54.701 99.284 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.391 55.613 100.194 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.763 54.211 101.092 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.482 54.653 101.221 1.00 0.00 H new ATOM 456 N ALA A 32 6.303 50.762 98.246 1.00 0.00 N ATOM 457 CA ALA A 32 6.383 49.806 97.104 1.00 0.00 C ATOM 458 C ALA A 32 5.533 50.301 95.935 1.00 0.00 C ATOM 459 O ALA A 32 5.076 51.426 95.913 1.00 0.00 O ATOM 460 CB ALA A 32 5.877 48.434 97.553 1.00 0.00 C ATOM 0 H ALA A 32 5.370 50.907 98.631 1.00 0.00 H new ATOM 0 HA ALA A 32 7.421 49.731 96.780 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.935 47.734 96.719 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.493 48.070 98.375 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.842 48.519 97.885 1.00 0.00 H new ATOM 466 N GLY A 33 5.325 49.461 94.956 1.00 0.00 N ATOM 467 CA GLY A 33 4.513 49.867 93.777 1.00 0.00 C ATOM 468 C GLY A 33 5.429 50.497 92.728 1.00 0.00 C ATOM 469 O GLY A 33 6.450 51.071 93.046 1.00 0.00 O ATOM 0 H GLY A 33 5.685 48.507 94.924 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.001 49.001 93.357 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.743 50.577 94.078 1.00 0.00 H new ATOM 473 N PHE A 34 5.076 50.386 91.480 1.00 0.00 N ATOM 474 CA PHE A 34 5.933 50.973 90.410 1.00 0.00 C ATOM 475 C PHE A 34 6.136 52.477 90.667 1.00 0.00 C ATOM 476 O PHE A 34 7.157 53.037 90.319 1.00 0.00 O ATOM 477 CB PHE A 34 5.256 50.765 89.047 1.00 0.00 C ATOM 478 CG PHE A 34 6.232 51.051 87.925 1.00 0.00 C ATOM 479 CD1 PHE A 34 7.517 50.499 87.956 1.00 0.00 C ATOM 480 CD2 PHE A 34 5.847 51.865 86.847 1.00 0.00 C ATOM 481 CE1 PHE A 34 8.419 50.759 86.917 1.00 0.00 C ATOM 482 CE2 PHE A 34 6.749 52.122 85.808 1.00 0.00 C ATOM 483 CZ PHE A 34 8.035 51.570 85.843 1.00 0.00 C ATOM 0 H PHE A 34 4.233 49.915 91.152 1.00 0.00 H new ATOM 0 HA PHE A 34 6.905 50.480 90.413 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.890 49.741 88.968 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.390 51.421 88.960 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.814 49.871 88.783 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.856 52.292 86.820 1.00 0.00 H new ATOM 0 HE1 PHE A 34 9.411 50.334 86.944 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.453 52.747 84.978 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.731 51.770 85.041 1.00 0.00 H new ATOM 493 N TYR A 35 5.179 53.140 91.273 1.00 0.00 N ATOM 494 CA TYR A 35 5.336 54.598 91.541 1.00 0.00 C ATOM 495 C TYR A 35 5.395 54.832 93.053 1.00 0.00 C ATOM 496 O TYR A 35 4.955 55.850 93.549 1.00 0.00 O ATOM 497 CB TYR A 35 4.134 55.353 90.965 1.00 0.00 C ATOM 498 CG TYR A 35 4.260 55.449 89.462 1.00 0.00 C ATOM 499 CD1 TYR A 35 3.739 54.436 88.648 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.894 56.556 88.884 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.851 54.530 87.255 1.00 0.00 C ATOM 502 CE2 TYR A 35 5.007 56.648 87.491 1.00 0.00 C ATOM 503 CZ TYR A 35 4.486 55.635 86.677 1.00 0.00 C ATOM 504 OH TYR A 35 4.597 55.730 85.304 1.00 0.00 O ATOM 0 H TYR A 35 4.300 52.732 91.591 1.00 0.00 H new ATOM 0 HA TYR A 35 6.254 54.956 91.075 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.210 54.839 91.229 1.00 0.00 H new ATOM 0 HB3 TYR A 35 4.079 56.351 91.399 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.251 53.582 89.094 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.295 57.338 89.512 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.447 53.750 86.627 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.496 57.501 87.044 1.00 0.00 H new ATOM 0 HH TYR A 35 4.601 56.674 85.041 1.00 0.00 H new ATOM 514 N CYS A 36 5.929 53.897 93.789 1.00 0.00 N ATOM 515 CA CYS A 36 6.006 54.067 95.268 1.00 0.00 C ATOM 516 C CYS A 36 4.629 54.481 95.794 1.00 0.00 C ATOM 517 O CYS A 36 4.510 55.337 96.648 1.00 0.00 O ATOM 518 CB CYS A 36 7.034 55.150 95.609 1.00 0.00 C ATOM 519 SG CYS A 36 8.462 54.997 94.506 1.00 0.00 S ATOM 0 H CYS A 36 6.315 53.023 93.431 1.00 0.00 H new ATOM 0 HA CYS A 36 6.310 53.128 95.731 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.585 56.138 95.505 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.351 55.051 96.647 1.00 0.00 H new ATOM 524 N ASP A 37 3.588 53.883 95.281 1.00 0.00 N ATOM 525 CA ASP A 37 2.216 54.241 95.740 1.00 0.00 C ATOM 526 C ASP A 37 1.758 53.265 96.826 1.00 0.00 C ATOM 527 O ASP A 37 0.613 53.275 97.233 1.00 0.00 O ATOM 528 CB ASP A 37 1.250 54.169 94.556 1.00 0.00 C ATOM 529 CG ASP A 37 0.225 55.299 94.664 1.00 0.00 C ATOM 530 OD1 ASP A 37 0.625 56.403 94.999 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.940 55.044 94.409 1.00 0.00 O ATOM 0 H ASP A 37 3.629 53.160 94.562 1.00 0.00 H new ATOM 0 HA ASP A 37 2.227 55.252 96.147 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.800 54.251 93.619 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.743 53.204 94.545 1.00 0.00 H new ATOM 536 N ARG A 38 2.633 52.421 97.301 1.00 0.00 N ATOM 537 CA ARG A 38 2.230 51.459 98.354 1.00 0.00 C ATOM 538 C ARG A 38 3.234 51.503 99.501 1.00 0.00 C ATOM 539 O ARG A 38 4.135 52.318 99.533 1.00 0.00 O ATOM 540 CB ARG A 38 2.183 50.047 97.767 1.00 0.00 C ATOM 541 CG ARG A 38 0.729 49.579 97.681 1.00 0.00 C ATOM 542 CD ARG A 38 0.392 48.718 98.901 1.00 0.00 C ATOM 543 NE ARG A 38 -1.009 48.223 98.788 1.00 0.00 N ATOM 544 CZ ARG A 38 -1.890 48.542 99.697 1.00 0.00 C ATOM 545 NH1 ARG A 38 -2.512 49.687 99.630 1.00 0.00 N ATOM 546 NH2 ARG A 38 -2.150 47.715 100.673 1.00 0.00 N ATOM 0 H ARG A 38 3.607 52.359 97.003 1.00 0.00 H new ATOM 0 HA ARG A 38 1.243 51.728 98.729 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.638 50.038 96.777 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.760 49.363 98.390 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.062 50.440 97.636 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.574 49.007 96.766 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.082 47.877 98.968 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.511 49.301 99.815 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.280 47.635 98.000 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.310 50.333 98.867 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.200 49.936 100.340 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.665 46.819 100.725 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.838 47.964 101.383 1.00 0.00 H new ATOM 560 N CYS A 39 3.077 50.623 100.438 1.00 0.00 N ATOM 561 CA CYS A 39 3.998 50.577 101.607 1.00 0.00 C ATOM 562 C CYS A 39 4.683 49.201 101.628 1.00 0.00 C ATOM 563 O CYS A 39 4.055 48.192 101.383 1.00 0.00 O ATOM 564 CB CYS A 39 3.164 50.785 102.887 1.00 0.00 C ATOM 565 SG CYS A 39 3.174 52.535 103.361 1.00 0.00 S ATOM 0 H CYS A 39 2.339 49.919 100.448 1.00 0.00 H new ATOM 0 HA CYS A 39 4.759 51.355 101.544 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.140 50.451 102.721 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.570 50.179 103.697 1.00 0.00 H new ATOM 570 N LYS A 40 5.967 49.142 101.894 1.00 0.00 N ATOM 571 CA LYS A 40 6.658 47.820 101.896 1.00 0.00 C ATOM 572 C LYS A 40 5.954 46.868 102.869 1.00 0.00 C ATOM 573 O LYS A 40 5.429 47.273 103.887 1.00 0.00 O ATOM 574 CB LYS A 40 8.115 48.019 102.340 1.00 0.00 C ATOM 575 CG LYS A 40 8.708 46.691 102.822 1.00 0.00 C ATOM 576 CD LYS A 40 10.172 46.895 103.218 1.00 0.00 C ATOM 577 CE LYS A 40 10.937 45.581 103.051 1.00 0.00 C ATOM 578 NZ LYS A 40 11.815 45.666 101.851 1.00 0.00 N ATOM 0 H LYS A 40 6.558 49.945 102.107 1.00 0.00 H new ATOM 0 HA LYS A 40 6.630 47.392 100.894 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.705 48.409 101.511 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.161 48.758 103.140 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.140 46.315 103.673 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.635 45.941 102.034 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.622 47.671 102.598 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.236 47.236 104.251 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.536 45.381 103.939 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.238 44.752 102.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.335 44.773 101.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.233 45.838 101.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.491 46.447 101.970 1.00 0.00 H new ATOM 592 N GLU A 41 5.942 45.600 102.550 1.00 0.00 N ATOM 593 CA GLU A 41 5.279 44.604 103.438 1.00 0.00 C ATOM 594 C GLU A 41 5.985 44.589 104.794 1.00 0.00 C ATOM 595 O GLU A 41 7.193 44.493 104.875 1.00 0.00 O ATOM 596 CB GLU A 41 5.369 43.215 102.802 1.00 0.00 C ATOM 597 CG GLU A 41 6.828 42.754 102.789 1.00 0.00 C ATOM 598 CD GLU A 41 7.047 41.786 101.626 1.00 0.00 C ATOM 599 OE1 GLU A 41 6.853 40.597 101.824 1.00 0.00 O ATOM 600 OE2 GLU A 41 7.406 42.248 100.555 1.00 0.00 O ATOM 0 H GLU A 41 6.366 45.211 101.708 1.00 0.00 H new ATOM 0 HA GLU A 41 4.232 44.874 103.573 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.758 42.507 103.361 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.976 43.242 101.786 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.491 43.613 102.690 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.075 42.267 103.733 1.00 0.00 H new ATOM 607 N GLY A 42 5.244 44.708 105.860 1.00 0.00 N ATOM 608 CA GLY A 42 5.871 44.730 107.206 1.00 0.00 C ATOM 609 C GLY A 42 5.453 46.037 107.846 1.00 0.00 C ATOM 610 O GLY A 42 5.141 46.109 109.017 1.00 0.00 O ATOM 0 H GLY A 42 4.227 44.791 105.854 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.540 43.881 107.804 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.956 44.663 107.131 1.00 0.00 H new ATOM 614 N PHE A 43 5.396 47.064 107.054 1.00 0.00 N ATOM 615 CA PHE A 43 4.942 48.367 107.570 1.00 0.00 C ATOM 616 C PHE A 43 3.850 48.894 106.662 1.00 0.00 C ATOM 617 O PHE A 43 3.984 48.949 105.455 1.00 0.00 O ATOM 618 CB PHE A 43 6.072 49.376 107.602 1.00 0.00 C ATOM 619 CG PHE A 43 7.329 48.724 108.118 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.183 48.053 107.233 1.00 0.00 C ATOM 621 CD2 PHE A 43 7.644 48.791 109.479 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.351 47.449 107.713 1.00 0.00 C ATOM 623 CE2 PHE A 43 8.811 48.187 109.959 1.00 0.00 C ATOM 624 CZ PHE A 43 9.666 47.515 109.075 1.00 0.00 C ATOM 0 H PHE A 43 5.647 47.052 106.065 1.00 0.00 H new ATOM 0 HA PHE A 43 4.577 48.225 108.587 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.243 49.775 106.602 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.801 50.218 108.239 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.940 48.002 106.182 1.00 0.00 H new ATOM 0 HD2 PHE A 43 6.986 49.310 110.160 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.010 46.931 107.031 1.00 0.00 H new ATOM 0 HE2 PHE A 43 9.053 48.239 111.010 1.00 0.00 H new ATOM 0 HZ PHE A 43 10.567 47.048 109.445 1.00 0.00 H new ATOM 634 N PHE A 44 2.778 49.285 107.247 1.00 0.00 N ATOM 635 CA PHE A 44 1.641 49.831 106.459 1.00 0.00 C ATOM 636 C PHE A 44 1.480 51.314 106.789 1.00 0.00 C ATOM 637 O PHE A 44 2.285 51.889 107.496 1.00 0.00 O ATOM 638 CB PHE A 44 0.357 49.076 106.816 1.00 0.00 C ATOM 639 CG PHE A 44 0.651 47.596 106.892 1.00 0.00 C ATOM 640 CD1 PHE A 44 0.959 46.882 105.727 1.00 0.00 C ATOM 641 CD2 PHE A 44 0.618 46.939 108.127 1.00 0.00 C ATOM 642 CE1 PHE A 44 1.232 45.510 105.798 1.00 0.00 C ATOM 643 CE2 PHE A 44 0.891 45.567 108.198 1.00 0.00 C ATOM 644 CZ PHE A 44 1.198 44.853 107.034 1.00 0.00 C ATOM 0 H PHE A 44 2.626 49.254 108.255 1.00 0.00 H new ATOM 0 HA PHE A 44 1.836 49.711 105.393 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.033 49.430 107.770 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.411 49.268 106.067 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.986 47.389 104.774 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.382 47.490 109.026 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.469 44.959 104.900 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.865 45.060 109.151 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.409 43.795 107.089 1.00 0.00 H new ATOM 654 N GLY A 45 0.457 51.945 106.287 1.00 0.00 N ATOM 655 CA GLY A 45 0.271 53.392 106.583 1.00 0.00 C ATOM 656 C GLY A 45 -0.104 54.140 105.310 1.00 0.00 C ATOM 657 O GLY A 45 -0.844 53.651 104.478 1.00 0.00 O ATOM 0 H GLY A 45 -0.254 51.525 105.688 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.509 53.521 107.333 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.188 53.807 107.002 1.00 0.00 H new ATOM 661 N ASN A 46 0.400 55.328 105.157 1.00 0.00 N ATOM 662 CA ASN A 46 0.078 56.128 103.942 1.00 0.00 C ATOM 663 C ASN A 46 1.378 56.633 103.314 1.00 0.00 C ATOM 664 O ASN A 46 1.967 57.563 103.814 1.00 0.00 O ATOM 665 CB ASN A 46 -0.783 57.328 104.342 1.00 0.00 C ATOM 666 CG ASN A 46 -2.236 56.884 104.513 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.826 56.332 103.605 1.00 0.00 O ATOM 668 ND2 ASN A 46 -2.843 57.104 105.647 1.00 0.00 N ATOM 0 H ASN A 46 1.024 55.784 105.822 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.462 55.508 103.227 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.413 57.760 105.272 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.717 58.105 103.581 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.813 56.813 105.771 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.348 57.567 106.409 1.00 0.00 H new ATOM 675 N PRO A 47 1.792 56.016 102.241 1.00 0.00 N ATOM 676 CA PRO A 47 3.033 56.403 101.555 1.00 0.00 C ATOM 677 C PRO A 47 2.835 57.722 100.804 1.00 0.00 C ATOM 678 O PRO A 47 3.766 58.293 100.271 1.00 0.00 O ATOM 679 CB PRO A 47 3.303 55.236 100.604 1.00 0.00 C ATOM 680 CG PRO A 47 1.945 54.527 100.391 1.00 0.00 C ATOM 681 CD PRO A 47 1.066 54.898 101.601 1.00 0.00 C ATOM 0 HA PRO A 47 3.869 56.576 102.232 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.709 55.592 99.657 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.037 54.551 101.028 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.480 54.850 99.460 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.077 53.447 100.323 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.065 55.198 101.290 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.949 54.056 102.283 1.00 0.00 H new ATOM 689 N LEU A 48 1.628 58.220 100.778 1.00 0.00 N ATOM 690 CA LEU A 48 1.369 59.513 100.086 1.00 0.00 C ATOM 691 C LEU A 48 1.058 60.585 101.138 1.00 0.00 C ATOM 692 O LEU A 48 0.206 61.428 100.947 1.00 0.00 O ATOM 693 CB LEU A 48 0.174 59.361 99.139 1.00 0.00 C ATOM 694 CG LEU A 48 0.642 59.540 97.693 1.00 0.00 C ATOM 695 CD1 LEU A 48 1.008 61.007 97.451 1.00 0.00 C ATOM 696 CD2 LEU A 48 1.869 58.661 97.442 1.00 0.00 C ATOM 0 H LEU A 48 0.810 57.786 101.207 1.00 0.00 H new ATOM 0 HA LEU A 48 2.246 59.804 99.508 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.281 58.379 99.266 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.590 60.100 99.379 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.160 59.249 97.014 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.341 61.134 96.421 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.135 61.634 97.630 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.809 61.299 98.130 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.203 58.788 96.412 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.670 58.952 98.122 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.609 57.616 97.613 1.00 0.00 H new ATOM 708 N ALA A 49 1.747 60.552 102.251 1.00 0.00 N ATOM 709 CA ALA A 49 1.498 61.560 103.321 1.00 0.00 C ATOM 710 C ALA A 49 2.467 62.732 103.141 1.00 0.00 C ATOM 711 O ALA A 49 3.503 62.583 102.524 1.00 0.00 O ATOM 712 CB ALA A 49 1.728 60.905 104.688 1.00 0.00 C ATOM 0 H ALA A 49 2.473 59.868 102.463 1.00 0.00 H new ATOM 0 HA ALA A 49 0.473 61.925 103.260 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.548 61.636 105.476 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.044 60.065 104.809 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.756 60.548 104.752 1.00 0.00 H new ATOM 718 N PRO A 50 2.107 63.866 103.689 1.00 0.00 N ATOM 719 CA PRO A 50 2.937 65.079 103.604 1.00 0.00 C ATOM 720 C PRO A 50 4.129 64.965 104.557 1.00 0.00 C ATOM 721 O PRO A 50 5.093 65.697 104.452 1.00 0.00 O ATOM 722 CB PRO A 50 1.988 66.201 104.031 1.00 0.00 C ATOM 723 CG PRO A 50 0.867 65.528 104.858 1.00 0.00 C ATOM 724 CD PRO A 50 0.847 64.045 104.444 1.00 0.00 C ATOM 0 HA PRO A 50 3.356 65.250 102.612 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.513 66.950 104.624 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.576 66.714 103.162 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.059 65.630 105.926 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.096 65.999 104.661 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.806 63.389 105.313 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -0.023 63.814 103.829 1.00 0.00 H new ATOM 732 N ASN A 51 4.072 64.046 105.479 1.00 0.00 N ATOM 733 CA ASN A 51 5.204 63.878 106.432 1.00 0.00 C ATOM 734 C ASN A 51 6.066 62.693 105.978 1.00 0.00 C ATOM 735 O ASN A 51 5.543 61.655 105.627 1.00 0.00 O ATOM 736 CB ASN A 51 4.656 63.607 107.834 1.00 0.00 C ATOM 737 CG ASN A 51 4.775 64.877 108.680 1.00 0.00 C ATOM 738 OD1 ASN A 51 4.998 65.950 108.155 1.00 0.00 O ATOM 739 ND2 ASN A 51 4.633 64.801 109.975 1.00 0.00 N ATOM 0 H ASN A 51 3.291 63.404 105.614 1.00 0.00 H new ATOM 0 HA ASN A 51 5.807 64.785 106.453 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.614 63.292 107.775 1.00 0.00 H new ATOM 0 HB3 ASN A 51 5.209 62.792 108.301 1.00 0.00 H new ATOM 0 HD21 ASN A 51 4.709 65.642 110.547 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.446 63.900 110.416 1.00 0.00 H new ATOM 746 N PRO A 52 7.364 62.877 105.997 1.00 0.00 N ATOM 747 CA PRO A 52 8.314 61.825 105.589 1.00 0.00 C ATOM 748 C PRO A 52 8.433 60.747 106.676 1.00 0.00 C ATOM 749 O PRO A 52 8.874 59.645 106.417 1.00 0.00 O ATOM 750 CB PRO A 52 9.634 62.580 105.416 1.00 0.00 C ATOM 751 CG PRO A 52 9.513 63.869 106.258 1.00 0.00 C ATOM 752 CD PRO A 52 8.006 64.137 106.428 1.00 0.00 C ATOM 0 HA PRO A 52 8.007 61.301 104.684 1.00 0.00 H new ATOM 0 HB2 PRO A 52 10.475 61.974 105.753 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.811 62.817 104.367 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.998 63.747 107.227 1.00 0.00 H new ATOM 0 HG3 PRO A 52 10.003 64.706 105.760 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.758 64.377 107.462 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.680 64.979 105.818 1.00 0.00 H new ATOM 760 N ALA A 53 8.046 61.048 107.891 1.00 0.00 N ATOM 761 CA ALA A 53 8.145 60.028 108.974 1.00 0.00 C ATOM 762 C ALA A 53 6.751 59.483 109.296 1.00 0.00 C ATOM 763 O ALA A 53 6.591 58.625 110.141 1.00 0.00 O ATOM 764 CB ALA A 53 8.743 60.672 110.227 1.00 0.00 C ATOM 0 H ALA A 53 7.668 61.951 108.176 1.00 0.00 H new ATOM 0 HA ALA A 53 8.785 59.210 108.643 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.816 59.927 111.019 1.00 0.00 H new ATOM 0 HB2 ALA A 53 9.737 61.058 109.999 1.00 0.00 H new ATOM 0 HB3 ALA A 53 8.103 61.491 110.556 1.00 0.00 H new ATOM 770 N ASP A 54 5.739 59.975 108.632 1.00 0.00 N ATOM 771 CA ASP A 54 4.357 59.485 108.905 1.00 0.00 C ATOM 772 C ASP A 54 3.876 58.619 107.739 1.00 0.00 C ATOM 773 O ASP A 54 2.789 58.076 107.766 1.00 0.00 O ATOM 774 CB ASP A 54 3.418 60.682 109.058 1.00 0.00 C ATOM 775 CG ASP A 54 3.519 61.232 110.482 1.00 0.00 C ATOM 776 OD1 ASP A 54 4.622 61.277 111.002 1.00 0.00 O ATOM 777 OD2 ASP A 54 2.492 61.598 111.029 1.00 0.00 O ATOM 0 H ASP A 54 5.810 60.695 107.913 1.00 0.00 H new ATOM 0 HA ASP A 54 4.359 58.894 109.821 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.680 61.457 108.338 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.392 60.382 108.845 1.00 0.00 H new ATOM 782 N LYS A 55 4.664 58.501 106.709 1.00 0.00 N ATOM 783 CA LYS A 55 4.231 57.686 105.536 1.00 0.00 C ATOM 784 C LYS A 55 3.955 56.233 105.967 1.00 0.00 C ATOM 785 O LYS A 55 2.951 55.955 106.599 1.00 0.00 O ATOM 786 CB LYS A 55 5.315 57.731 104.458 1.00 0.00 C ATOM 787 CG LYS A 55 5.293 59.108 103.786 1.00 0.00 C ATOM 788 CD LYS A 55 6.612 59.346 103.050 1.00 0.00 C ATOM 789 CE LYS A 55 6.401 60.389 101.952 1.00 0.00 C ATOM 790 NZ LYS A 55 7.090 61.656 102.328 1.00 0.00 N ATOM 0 H LYS A 55 5.585 58.930 106.626 1.00 0.00 H new ATOM 0 HA LYS A 55 3.308 58.100 105.130 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.294 57.543 104.900 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.144 56.948 103.719 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.459 59.168 103.086 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.138 59.885 104.534 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.375 59.688 103.750 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.972 58.413 102.616 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.791 60.018 101.004 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.336 60.571 101.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.018 62.336 101.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.641 62.057 103.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.092 61.461 102.526 1.00 0.00 H new ATOM 804 N CYS A 56 4.820 55.301 105.638 1.00 0.00 N ATOM 805 CA CYS A 56 4.578 53.887 106.049 1.00 0.00 C ATOM 806 C CYS A 56 4.883 53.754 107.544 1.00 0.00 C ATOM 807 O CYS A 56 5.307 54.697 108.180 1.00 0.00 O ATOM 808 CB CYS A 56 5.504 52.948 105.264 1.00 0.00 C ATOM 809 SG CYS A 56 5.128 53.034 103.494 1.00 0.00 S ATOM 0 H CYS A 56 5.676 55.460 105.107 1.00 0.00 H new ATOM 0 HA CYS A 56 3.541 53.619 105.846 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.544 53.224 105.436 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.383 51.925 105.620 1.00 0.00 H new ATOM 814 N LYS A 57 4.680 52.592 108.109 1.00 0.00 N ATOM 815 CA LYS A 57 4.971 52.406 109.564 1.00 0.00 C ATOM 816 C LYS A 57 4.289 51.134 110.070 1.00 0.00 C ATOM 817 O LYS A 57 3.283 50.702 109.541 1.00 0.00 O ATOM 818 CB LYS A 57 4.454 53.608 110.361 1.00 0.00 C ATOM 819 CG LYS A 57 5.620 54.542 110.700 1.00 0.00 C ATOM 820 CD LYS A 57 5.953 54.428 112.189 1.00 0.00 C ATOM 821 CE LYS A 57 5.513 55.702 112.914 1.00 0.00 C ATOM 822 NZ LYS A 57 4.050 55.906 112.723 1.00 0.00 N ATOM 0 H LYS A 57 4.326 51.765 107.628 1.00 0.00 H new ATOM 0 HA LYS A 57 6.049 52.321 109.698 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.702 54.144 109.782 1.00 0.00 H new ATOM 0 HB3 LYS A 57 3.969 53.269 111.276 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.493 54.283 110.101 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.358 55.571 110.453 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.451 53.561 112.619 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.024 54.274 112.321 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.744 55.626 113.977 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.063 56.560 112.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.683 56.517 113.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.880 56.357 111.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.564 54.987 112.753 1.00 0.00 H new ATOM 836 N ALA A 58 4.830 50.532 111.095 1.00 0.00 N ATOM 837 CA ALA A 58 4.218 49.289 111.643 1.00 0.00 C ATOM 838 C ALA A 58 2.851 49.618 112.249 1.00 0.00 C ATOM 839 O ALA A 58 2.190 50.501 111.727 1.00 0.00 O ATOM 840 CB ALA A 58 5.127 48.710 112.727 1.00 0.00 C ATOM 841 OXT ALA A 58 2.488 48.979 113.224 1.00 0.00 O ATOM 0 H ALA A 58 5.671 50.849 111.577 1.00 0.00 H new ATOM 0 HA ALA A 58 4.096 48.560 110.842 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.680 47.801 113.129 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.102 48.477 112.298 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.248 49.439 113.528 1.00 0.00 H new