USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.036 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 4 GLN : amide:sc= 0.971 K(o=0.97,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.319 K(o=0.32,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00207) USER MOD Single : A 20 HIS : no HD1:sc= -0.0862 X(o=-0.086,f=-0.053) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= 2.1 (180deg=1.47) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.045) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= 1.14 (180deg=1.04) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 27.428 23.063 37.785 1.00 0.00 N ATOM 2 CA ALA A 1 26.079 22.861 37.224 1.00 0.00 C ATOM 3 C ALA A 1 25.379 21.649 37.843 1.00 0.00 C ATOM 4 O ALA A 1 26.040 20.713 38.301 1.00 0.00 O ATOM 5 CB ALA A 1 26.139 22.722 35.701 1.00 0.00 C ATOM 0 H1 ALA A 1 27.442 23.937 38.349 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.676 22.255 38.391 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.118 23.140 37.011 1.00 0.00 H new ATOM 0 HA ALA A 1 25.491 23.744 37.473 1.00 0.00 H new ATOM 0 HB1 ALA A 1 25.133 22.574 35.309 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.567 23.627 35.270 1.00 0.00 H new ATOM 0 HB3 ALA A 1 26.760 21.866 35.438 1.00 0.00 H new ATOM 13 N LYS A 2 24.039 21.656 37.857 1.00 0.00 N ATOM 14 CA LYS A 2 23.182 20.689 38.555 1.00 0.00 C ATOM 15 C LYS A 2 21.941 20.321 37.727 1.00 0.00 C ATOM 16 O LYS A 2 21.057 21.154 37.531 1.00 0.00 O ATOM 17 CB LYS A 2 22.824 21.360 39.891 1.00 0.00 C ATOM 18 CG LYS A 2 22.080 20.480 40.901 1.00 0.00 C ATOM 19 CD LYS A 2 21.817 21.234 42.218 1.00 0.00 C ATOM 20 CE LYS A 2 23.117 21.705 42.889 1.00 0.00 C ATOM 21 NZ LYS A 2 22.863 22.407 44.170 1.00 0.00 N1+ ATOM 0 H LYS A 2 23.500 22.366 37.361 1.00 0.00 H new ATOM 0 HA LYS A 2 23.690 19.738 38.716 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.744 21.715 40.355 1.00 0.00 H new ATOM 0 HB3 LYS A 2 22.212 22.238 39.683 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.133 20.153 40.472 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.665 19.583 41.104 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.180 22.096 42.020 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.271 20.585 42.903 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.763 20.846 43.069 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.653 22.370 42.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.767 22.707 44.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.268 23.242 43.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.375 21.765 44.827 1.00 0.00 H new ATOM 35 N ASN A 3 21.867 19.073 37.260 1.00 0.00 N ATOM 36 CA ASN A 3 20.754 18.419 36.538 1.00 0.00 C ATOM 37 C ASN A 3 20.334 19.025 35.177 1.00 0.00 C ATOM 38 O ASN A 3 19.722 18.318 34.373 1.00 0.00 O ATOM 39 CB ASN A 3 19.547 18.218 37.485 1.00 0.00 C ATOM 40 CG ASN A 3 19.791 17.262 38.643 1.00 0.00 C ATOM 41 OD1 ASN A 3 20.885 16.769 38.888 1.00 0.00 O ATOM 42 ND2 ASN A 3 18.776 16.956 39.411 1.00 0.00 N ATOM 0 H ASN A 3 22.650 18.431 37.384 1.00 0.00 H new ATOM 0 HA ASN A 3 21.163 17.455 36.235 1.00 0.00 H new ATOM 0 HB2 ASN A 3 19.256 19.188 37.889 1.00 0.00 H new ATOM 0 HB3 ASN A 3 18.703 17.850 36.901 1.00 0.00 H new ATOM 0 HD21 ASN A 3 18.905 16.318 40.196 1.00 0.00 H new ATOM 0 HD22 ASN A 3 17.856 17.356 39.224 1.00 0.00 H new ATOM 49 N GLN A 4 20.675 20.285 34.881 1.00 0.00 N ATOM 50 CA GLN A 4 20.336 20.977 33.629 1.00 0.00 C ATOM 51 C GLN A 4 21.565 21.514 32.879 1.00 0.00 C ATOM 52 O GLN A 4 21.412 22.185 31.865 1.00 0.00 O ATOM 53 CB GLN A 4 19.286 22.072 33.910 1.00 0.00 C ATOM 54 CG GLN A 4 19.851 23.323 34.602 1.00 0.00 C ATOM 55 CD GLN A 4 18.767 24.330 34.972 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.478 24.557 36.141 1.00 0.00 O ATOM 57 NE2 GLN A 4 18.162 24.990 34.011 1.00 0.00 N ATOM 0 H GLN A 4 21.210 20.869 35.524 1.00 0.00 H new ATOM 0 HA GLN A 4 19.900 20.244 32.950 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.825 22.368 32.968 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.496 21.651 34.533 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.387 23.024 35.503 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.576 23.801 33.944 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.400 24.804 33.037 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.455 25.689 34.239 1.00 0.00 H new ATOM 66 N PHE A 5 22.790 21.268 33.370 1.00 0.00 N ATOM 67 CA PHE A 5 24.060 21.788 32.822 1.00 0.00 C ATOM 68 C PHE A 5 24.194 23.321 32.777 1.00 0.00 C ATOM 69 O PHE A 5 25.182 23.834 32.251 1.00 0.00 O ATOM 70 CB PHE A 5 24.315 21.189 31.436 1.00 0.00 C ATOM 71 CG PHE A 5 24.114 19.693 31.369 1.00 0.00 C ATOM 72 CD1 PHE A 5 25.099 18.822 31.859 1.00 0.00 C ATOM 73 CD2 PHE A 5 22.909 19.180 30.864 1.00 0.00 C ATOM 74 CE1 PHE A 5 24.880 17.433 31.829 1.00 0.00 C ATOM 75 CE2 PHE A 5 22.705 17.793 30.804 1.00 0.00 C ATOM 76 CZ PHE A 5 23.688 16.918 31.290 1.00 0.00 C ATOM 0 H PHE A 5 22.932 20.679 34.191 1.00 0.00 H new ATOM 0 HA PHE A 5 24.823 21.470 33.532 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.651 21.668 30.716 1.00 0.00 H new ATOM 0 HB3 PHE A 5 25.335 21.423 31.132 1.00 0.00 H new ATOM 0 HD1 PHE A 5 26.022 19.217 32.258 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.138 19.854 30.521 1.00 0.00 H new ATOM 0 HE1 PHE A 5 25.629 16.761 32.221 1.00 0.00 H new ATOM 0 HE2 PHE A 5 21.791 17.399 30.384 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.529 15.850 31.250 1.00 0.00 H new ATOM 86 N GLY A 6 23.213 24.041 33.327 1.00 0.00 N ATOM 87 CA GLY A 6 23.034 25.484 33.175 1.00 0.00 C ATOM 88 C GLY A 6 22.118 25.899 32.006 1.00 0.00 C ATOM 89 O GLY A 6 21.809 27.084 31.858 1.00 0.00 O ATOM 0 H GLY A 6 22.494 23.616 33.913 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.623 25.885 34.101 1.00 0.00 H new ATOM 0 HA3 GLY A 6 24.012 25.945 33.034 1.00 0.00 H new ATOM 93 N CYS A 7 21.639 24.942 31.207 1.00 0.00 N ATOM 94 CA CYS A 7 20.770 25.183 30.056 1.00 0.00 C ATOM 95 C CYS A 7 19.302 25.434 30.417 1.00 0.00 C ATOM 96 O CYS A 7 18.705 24.700 31.210 1.00 0.00 O ATOM 97 CB CYS A 7 20.800 23.975 29.112 1.00 0.00 C ATOM 98 SG CYS A 7 22.372 23.648 28.299 1.00 0.00 S ATOM 0 H CYS A 7 21.851 23.954 31.348 1.00 0.00 H new ATOM 0 HA CYS A 7 21.164 26.086 29.590 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.516 23.089 29.679 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.040 24.120 28.344 1.00 0.00 H new ATOM 103 N PHE A 8 18.701 26.426 29.763 1.00 0.00 N ATOM 104 CA PHE A 8 17.251 26.638 29.731 1.00 0.00 C ATOM 105 C PHE A 8 16.825 27.407 28.465 1.00 0.00 C ATOM 106 O PHE A 8 17.523 28.331 28.050 1.00 0.00 O ATOM 107 CB PHE A 8 16.800 27.356 31.010 1.00 0.00 C ATOM 108 CG PHE A 8 15.300 27.479 31.131 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.646 28.623 30.638 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.558 26.446 31.732 1.00 0.00 C ATOM 111 CE1 PHE A 8 13.245 28.714 30.715 1.00 0.00 C ATOM 112 CE2 PHE A 8 13.158 26.538 31.809 1.00 0.00 C ATOM 113 CZ PHE A 8 12.503 27.665 31.288 1.00 0.00 C ATOM 0 H PHE A 8 19.219 27.122 29.227 1.00 0.00 H new ATOM 0 HA PHE A 8 16.756 25.667 29.691 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.184 26.816 31.876 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.242 28.352 31.034 1.00 0.00 H new ATOM 0 HD1 PHE A 8 15.218 29.429 30.202 1.00 0.00 H new ATOM 0 HD2 PHE A 8 15.065 25.581 32.135 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.739 29.589 30.334 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.588 25.744 32.268 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.425 27.727 31.327 1.00 0.00 H new ATOM 123 N ALA A 9 15.684 27.056 27.855 1.00 0.00 N ATOM 124 CA ALA A 9 15.120 27.725 26.671 1.00 0.00 C ATOM 125 C ALA A 9 16.112 27.887 25.496 1.00 0.00 C ATOM 126 O ALA A 9 16.129 28.924 24.824 1.00 0.00 O ATOM 127 CB ALA A 9 14.422 29.024 27.095 1.00 0.00 C ATOM 0 H ALA A 9 15.111 26.277 28.180 1.00 0.00 H new ATOM 0 HA ALA A 9 14.364 27.065 26.245 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.006 29.517 26.216 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.620 28.794 27.796 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.144 29.685 27.574 1.00 0.00 H new ATOM 133 N ASN A 10 16.925 26.849 25.245 1.00 0.00 N ATOM 134 CA ASN A 10 18.025 26.814 24.265 1.00 0.00 C ATOM 135 C ASN A 10 19.212 27.777 24.542 1.00 0.00 C ATOM 136 O ASN A 10 19.979 28.093 23.623 1.00 0.00 O ATOM 137 CB ASN A 10 17.463 26.918 22.831 1.00 0.00 C ATOM 138 CG ASN A 10 16.406 25.926 22.465 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.143 24.915 23.104 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.761 26.215 21.374 1.00 0.00 N ATOM 0 H ASN A 10 16.829 25.965 25.745 1.00 0.00 H new ATOM 0 HA ASN A 10 18.500 25.840 24.382 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.056 27.920 22.694 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.291 26.812 22.130 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.023 25.596 21.038 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.993 27.061 20.854 1.00 0.00 H new ATOM 147 N VAL A 11 19.394 28.235 25.792 1.00 0.00 N ATOM 148 CA VAL A 11 20.433 29.206 26.201 1.00 0.00 C ATOM 149 C VAL A 11 21.159 28.782 27.488 1.00 0.00 C ATOM 150 O VAL A 11 20.575 28.206 28.403 1.00 0.00 O ATOM 151 CB VAL A 11 19.830 30.624 26.364 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.886 31.699 26.674 1.00 0.00 C ATOM 153 CG2 VAL A 11 19.143 31.087 25.075 1.00 0.00 C ATOM 0 H VAL A 11 18.808 27.934 26.571 1.00 0.00 H new ATOM 0 HA VAL A 11 21.175 29.226 25.403 1.00 0.00 H new ATOM 0 HB VAL A 11 19.131 30.528 27.195 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.399 32.669 26.776 1.00 0.00 H new ATOM 0 HG12 VAL A 11 21.397 31.450 27.604 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.612 31.741 25.862 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.730 32.085 25.221 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.870 31.110 24.263 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.339 30.395 24.822 1.00 0.00 H new ATOM 163 N ASP A 12 22.445 29.125 27.581 1.00 0.00 N ATOM 164 CA ASP A 12 23.322 28.964 28.750 1.00 0.00 C ATOM 165 C ASP A 12 23.052 30.042 29.837 1.00 0.00 C ATOM 166 O ASP A 12 23.958 30.788 30.226 1.00 0.00 O ATOM 167 CB ASP A 12 24.788 29.006 28.272 1.00 0.00 C ATOM 168 CG ASP A 12 25.171 27.922 27.263 1.00 0.00 C ATOM 169 OD1 ASP A 12 25.074 28.195 26.041 1.00 0.00 O ATOM 170 OD2 ASP A 12 25.704 26.861 27.648 1.00 0.00 O1- ATOM 0 H ASP A 12 22.936 29.550 26.794 1.00 0.00 H new ATOM 0 HA ASP A 12 23.113 28.003 29.220 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.981 29.981 27.825 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.440 28.919 29.141 1.00 0.00 H new ATOM 175 N VAL A 13 21.791 30.192 30.276 1.00 0.00 N ATOM 176 CA VAL A 13 21.338 31.248 31.220 1.00 0.00 C ATOM 177 C VAL A 13 21.634 30.945 32.691 1.00 0.00 C ATOM 178 O VAL A 13 21.951 31.855 33.464 1.00 0.00 O ATOM 179 CB VAL A 13 19.826 31.555 31.104 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.548 32.600 30.032 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.960 30.327 30.813 1.00 0.00 C ATOM 0 H VAL A 13 21.035 29.573 29.983 1.00 0.00 H new ATOM 0 HA VAL A 13 21.923 32.115 30.913 1.00 0.00 H new ATOM 0 HB VAL A 13 19.551 31.933 32.089 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.476 32.790 29.979 1.00 0.00 H new ATOM 0 HG12 VAL A 13 20.069 33.525 30.281 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.900 32.234 29.067 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.914 30.627 30.747 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.270 29.879 29.869 1.00 0.00 H new ATOM 0 HG23 VAL A 13 19.079 29.599 31.616 1.00 0.00 H new ATOM 191 N LYS A 14 21.532 29.676 33.095 1.00 0.00 N ATOM 192 CA LYS A 14 21.840 29.206 34.462 1.00 0.00 C ATOM 193 C LYS A 14 23.262 28.625 34.593 1.00 0.00 C ATOM 194 O LYS A 14 23.665 28.249 35.695 1.00 0.00 O ATOM 195 CB LYS A 14 20.765 28.222 34.972 1.00 0.00 C ATOM 196 CG LYS A 14 19.290 28.660 34.898 1.00 0.00 C ATOM 197 CD LYS A 14 18.973 30.007 35.565 1.00 0.00 C ATOM 198 CE LYS A 14 19.313 30.106 37.060 1.00 0.00 C ATOM 199 NZ LYS A 14 18.320 29.428 37.931 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.228 28.926 32.474 1.00 0.00 H new ATOM 0 HA LYS A 14 21.818 30.085 35.106 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.867 27.295 34.408 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.992 27.989 36.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.996 28.714 33.850 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.675 27.889 35.363 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.515 30.790 35.035 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.910 30.213 35.438 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.296 29.669 37.232 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.377 31.157 37.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 18.604 29.530 38.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.384 29.860 37.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.275 28.418 37.685 1.00 0.00 H new ATOM 213 N GLY A 15 24.005 28.541 33.484 1.00 0.00 N ATOM 214 CA GLY A 15 25.429 28.170 33.428 1.00 0.00 C ATOM 215 C GLY A 15 25.868 27.680 32.042 1.00 0.00 C ATOM 216 O GLY A 15 25.025 27.460 31.174 1.00 0.00 O ATOM 0 H GLY A 15 23.617 28.737 32.561 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.034 29.031 33.711 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.624 27.388 34.162 1.00 0.00 H new ATOM 220 N ASP A 16 27.176 27.511 31.832 1.00 0.00 N ATOM 221 CA ASP A 16 27.766 27.121 30.541 1.00 0.00 C ATOM 222 C ASP A 16 27.833 25.597 30.335 1.00 0.00 C ATOM 223 O ASP A 16 28.685 24.909 30.902 1.00 0.00 O ATOM 224 CB ASP A 16 29.127 27.814 30.307 1.00 0.00 C ATOM 225 CG ASP A 16 30.139 27.739 31.462 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.844 28.269 32.560 1.00 0.00 O ATOM 227 OD2 ASP A 16 31.283 27.270 31.274 1.00 0.00 O1- ATOM 0 H ASP A 16 27.871 27.643 32.567 1.00 0.00 H new ATOM 0 HA ASP A 16 27.084 27.481 29.771 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.586 27.375 29.421 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.942 28.864 30.083 1.00 0.00 H new ATOM 232 N CYS A 17 26.984 25.071 29.448 1.00 0.00 N ATOM 233 CA CYS A 17 26.953 23.664 29.017 1.00 0.00 C ATOM 234 C CYS A 17 28.260 23.235 28.321 1.00 0.00 C ATOM 235 O CYS A 17 28.655 22.071 28.433 1.00 0.00 O ATOM 236 CB CYS A 17 25.683 23.470 28.174 1.00 0.00 C ATOM 237 SG CYS A 17 25.722 22.524 26.625 1.00 0.00 S ATOM 0 H CYS A 17 26.268 25.635 28.989 1.00 0.00 H new ATOM 0 HA CYS A 17 26.902 22.995 29.876 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.942 22.997 28.818 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.306 24.464 27.931 1.00 0.00 H new ATOM 242 N LYS A 18 29.002 24.177 27.710 1.00 0.00 N ATOM 243 CA LYS A 18 30.383 23.993 27.228 1.00 0.00 C ATOM 244 C LYS A 18 31.216 23.244 28.269 1.00 0.00 C ATOM 245 O LYS A 18 31.871 22.281 27.898 1.00 0.00 O ATOM 246 CB LYS A 18 30.989 25.374 26.879 1.00 0.00 C ATOM 247 CG LYS A 18 32.525 25.448 26.726 1.00 0.00 C ATOM 248 CD LYS A 18 33.143 24.594 25.604 1.00 0.00 C ATOM 249 CE LYS A 18 32.804 25.072 24.182 1.00 0.00 C ATOM 250 NZ LYS A 18 33.425 26.377 23.839 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.646 25.116 27.533 1.00 0.00 H new ATOM 0 HA LYS A 18 30.384 23.384 26.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.539 25.716 25.947 1.00 0.00 H new ATOM 0 HB3 LYS A 18 30.691 26.080 27.654 1.00 0.00 H new ATOM 0 HG2 LYS A 18 32.802 26.488 26.555 1.00 0.00 H new ATOM 0 HG3 LYS A 18 32.977 25.149 27.672 1.00 0.00 H new ATOM 0 HD2 LYS A 18 34.226 24.588 25.724 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.804 23.565 25.719 1.00 0.00 H new ATOM 0 HE2 LYS A 18 33.134 24.320 23.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.722 25.155 24.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 33.173 26.636 22.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 33.079 27.109 24.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 34.459 26.302 23.921 1.00 0.00 H new ATOM 264 N ARG A 19 31.134 23.589 29.561 1.00 0.00 N ATOM 265 CA ARG A 19 31.892 22.969 30.658 1.00 0.00 C ATOM 266 C ARG A 19 31.576 21.489 30.911 1.00 0.00 C ATOM 267 O ARG A 19 32.437 20.746 31.373 1.00 0.00 O ATOM 268 CB ARG A 19 31.611 23.830 31.892 1.00 0.00 C ATOM 269 CG ARG A 19 32.714 23.754 32.947 1.00 0.00 C ATOM 270 CD ARG A 19 32.401 24.679 34.126 1.00 0.00 C ATOM 271 NE ARG A 19 32.255 26.095 33.737 1.00 0.00 N ATOM 272 CZ ARG A 19 32.678 27.157 34.392 1.00 0.00 C ATOM 273 NH1 ARG A 19 32.394 28.324 33.906 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 33.352 27.107 35.504 1.00 0.00 N ATOM 0 H ARG A 19 30.516 24.334 29.883 1.00 0.00 H new ATOM 0 HA ARG A 19 32.950 22.946 30.395 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.486 24.867 31.582 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.668 23.515 32.339 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.816 22.728 33.301 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.669 24.034 32.502 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.481 24.345 34.606 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.196 24.593 34.867 1.00 0.00 H new ATOM 0 HE ARG A 19 31.770 26.272 32.858 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.858 28.400 33.041 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.706 29.167 34.388 1.00 0.00 H new ATOM 0 HH21 ARG A 19 33.583 26.205 35.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.649 27.970 35.959 1.00 0.00 H new ATOM 288 N HIS A 20 30.378 21.011 30.571 1.00 0.00 N ATOM 289 CA HIS A 20 30.051 19.577 30.618 1.00 0.00 C ATOM 290 C HIS A 20 30.652 18.826 29.424 1.00 0.00 C ATOM 291 O HIS A 20 31.254 17.767 29.599 1.00 0.00 O ATOM 292 CB HIS A 20 28.534 19.401 30.721 1.00 0.00 C ATOM 293 CG HIS A 20 28.082 17.981 30.495 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.278 16.900 31.363 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.421 17.552 29.386 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.694 15.849 30.758 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.185 16.211 29.571 1.00 0.00 N ATOM 0 H HIS A 20 29.607 21.600 30.256 1.00 0.00 H new ATOM 0 HA HIS A 20 30.502 19.135 31.507 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.203 19.728 31.707 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.050 20.050 29.991 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.138 18.147 28.530 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.642 14.852 31.171 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.704 15.595 28.916 1.00 0.00 H new ATOM 305 N CYS A 21 30.571 19.398 28.223 1.00 0.00 N ATOM 306 CA CYS A 21 31.185 18.817 27.024 1.00 0.00 C ATOM 307 C CYS A 21 32.727 18.916 27.060 1.00 0.00 C ATOM 308 O CYS A 21 33.419 18.016 26.589 1.00 0.00 O ATOM 309 CB CYS A 21 30.530 19.473 25.800 1.00 0.00 C ATOM 310 SG CYS A 21 28.786 19.000 25.589 1.00 0.00 S ATOM 0 H CYS A 21 30.080 20.275 28.051 1.00 0.00 H new ATOM 0 HA CYS A 21 31.001 17.744 26.971 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.598 20.557 25.895 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.087 19.196 24.905 1.00 0.00 H new ATOM 315 N LYS A 22 33.290 19.933 27.723 1.00 0.00 N ATOM 316 CA LYS A 22 34.722 20.168 27.913 1.00 0.00 C ATOM 317 C LYS A 22 35.410 19.146 28.826 1.00 0.00 C ATOM 318 O LYS A 22 36.582 18.835 28.614 1.00 0.00 O ATOM 319 CB LYS A 22 34.860 21.594 28.468 1.00 0.00 C ATOM 320 CG LYS A 22 36.297 22.078 28.600 1.00 0.00 C ATOM 321 CD LYS A 22 37.026 21.983 27.262 1.00 0.00 C ATOM 322 CE LYS A 22 38.362 22.663 27.447 1.00 0.00 C ATOM 323 NZ LYS A 22 39.211 22.427 26.269 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.723 20.655 28.167 1.00 0.00 H new ATOM 0 HA LYS A 22 35.231 20.051 26.956 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.317 22.279 27.817 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.383 21.638 29.447 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.307 23.109 28.952 1.00 0.00 H new ATOM 0 HG3 LYS A 22 36.820 21.481 29.347 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.159 20.942 26.967 1.00 0.00 H new ATOM 0 HD3 LYS A 22 36.451 22.467 26.473 1.00 0.00 H new ATOM 0 HE2 LYS A 22 38.218 23.733 27.594 1.00 0.00 H new ATOM 0 HE3 LYS A 22 38.853 22.282 28.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 40.203 22.621 26.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 39.116 21.437 25.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 38.915 23.056 25.496 1.00 0.00 H new ATOM 337 N ALA A 23 34.669 18.540 29.755 1.00 0.00 N ATOM 338 CA ALA A 23 35.132 17.391 30.541 1.00 0.00 C ATOM 339 C ALA A 23 35.401 16.137 29.670 1.00 0.00 C ATOM 340 O ALA A 23 36.111 15.216 30.081 1.00 0.00 O ATOM 341 CB ALA A 23 34.078 17.132 31.619 1.00 0.00 C ATOM 0 H ALA A 23 33.720 18.835 29.987 1.00 0.00 H new ATOM 0 HA ALA A 23 36.096 17.617 30.997 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.383 16.282 32.229 1.00 0.00 H new ATOM 0 HB2 ALA A 23 33.979 18.015 32.250 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.120 16.914 31.146 1.00 0.00 H new ATOM 347 N GLU A 24 34.883 16.134 28.437 1.00 0.00 N ATOM 348 CA GLU A 24 35.150 15.171 27.363 1.00 0.00 C ATOM 349 C GLU A 24 35.959 15.808 26.196 1.00 0.00 C ATOM 350 O GLU A 24 36.215 15.154 25.187 1.00 0.00 O ATOM 351 CB GLU A 24 33.804 14.598 26.868 1.00 0.00 C ATOM 352 CG GLU A 24 32.812 14.150 27.963 1.00 0.00 C ATOM 353 CD GLU A 24 33.280 12.936 28.777 1.00 0.00 C ATOM 354 OE1 GLU A 24 33.470 13.042 30.015 1.00 0.00 O ATOM 355 OE2 GLU A 24 33.405 11.823 28.213 1.00 0.00 O1- ATOM 0 H GLU A 24 34.222 16.853 28.143 1.00 0.00 H new ATOM 0 HA GLU A 24 35.770 14.365 27.756 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.316 15.353 26.251 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.011 13.744 26.223 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.638 14.984 28.643 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.856 13.914 27.497 1.00 0.00 H new ATOM 362 N ASP A 25 36.380 17.074 26.334 1.00 0.00 N ATOM 363 CA ASP A 25 37.048 17.950 25.349 1.00 0.00 C ATOM 364 C ASP A 25 36.242 18.220 24.051 1.00 0.00 C ATOM 365 O ASP A 25 36.804 18.289 22.955 1.00 0.00 O ATOM 366 CB ASP A 25 38.526 17.539 25.159 1.00 0.00 C ATOM 367 CG ASP A 25 39.471 18.716 24.855 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.291 18.607 23.902 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.456 19.716 25.609 1.00 0.00 O1- ATOM 0 H ASP A 25 36.251 17.560 27.221 1.00 0.00 H new ATOM 0 HA ASP A 25 37.070 18.952 25.778 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.871 17.034 26.061 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.589 16.816 24.345 1.00 0.00 H new ATOM 374 N LYS A 26 34.912 18.369 24.165 1.00 0.00 N ATOM 375 CA LYS A 26 33.952 18.625 23.072 1.00 0.00 C ATOM 376 C LYS A 26 33.220 19.972 23.149 1.00 0.00 C ATOM 377 O LYS A 26 33.113 20.596 24.203 1.00 0.00 O ATOM 378 CB LYS A 26 32.920 17.482 23.012 1.00 0.00 C ATOM 379 CG LYS A 26 33.539 16.135 22.605 1.00 0.00 C ATOM 380 CD LYS A 26 32.683 15.430 21.549 1.00 0.00 C ATOM 381 CE LYS A 26 33.421 14.266 20.875 1.00 0.00 C ATOM 382 NZ LYS A 26 33.689 13.108 21.762 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.449 18.311 25.072 1.00 0.00 H new ATOM 0 HA LYS A 26 34.553 18.670 22.164 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.445 17.377 23.987 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.136 17.745 22.302 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.544 16.297 22.214 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.637 15.497 23.483 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.771 15.056 22.015 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.380 16.152 20.790 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.833 13.925 20.023 1.00 0.00 H new ATOM 0 HE3 LYS A 26 34.369 14.633 20.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.189 12.370 21.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 34.277 13.413 22.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 32.789 12.728 22.118 1.00 0.00 H new ATOM 396 N GLU A 27 32.682 20.398 22.007 1.00 0.00 N ATOM 397 CA GLU A 27 31.732 21.510 21.882 1.00 0.00 C ATOM 398 C GLU A 27 30.415 21.122 22.569 1.00 0.00 C ATOM 399 O GLU A 27 30.012 19.964 22.495 1.00 0.00 O ATOM 400 CB GLU A 27 31.442 21.808 20.401 1.00 0.00 C ATOM 401 CG GLU A 27 32.621 22.410 19.623 1.00 0.00 C ATOM 402 CD GLU A 27 32.872 23.900 19.870 1.00 0.00 C ATOM 403 OE1 GLU A 27 31.948 24.649 20.272 1.00 0.00 O ATOM 404 OE2 GLU A 27 34.003 24.368 19.620 1.00 0.00 O1- ATOM 0 H GLU A 27 32.901 19.965 21.110 1.00 0.00 H new ATOM 0 HA GLU A 27 32.165 22.395 22.348 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.136 20.883 19.912 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.597 22.494 20.342 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.525 21.858 19.880 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.448 22.259 18.558 1.00 0.00 H new ATOM 411 N GLY A 28 29.735 22.075 23.205 1.00 0.00 N ATOM 412 CA GLY A 28 28.446 21.880 23.891 1.00 0.00 C ATOM 413 C GLY A 28 27.358 22.904 23.545 1.00 0.00 C ATOM 414 O GLY A 28 27.604 24.114 23.520 1.00 0.00 O ATOM 0 H GLY A 28 30.071 23.036 23.262 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.073 20.884 23.653 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.618 21.907 24.967 1.00 0.00 H new ATOM 418 N ILE A 29 26.127 22.430 23.322 1.00 0.00 N ATOM 419 CA ILE A 29 24.973 23.266 22.967 1.00 0.00 C ATOM 420 C ILE A 29 23.699 22.830 23.700 1.00 0.00 C ATOM 421 O ILE A 29 23.426 21.638 23.856 1.00 0.00 O ATOM 422 CB ILE A 29 24.831 23.360 21.426 1.00 0.00 C ATOM 423 CG1 ILE A 29 23.751 24.363 20.970 1.00 0.00 C ATOM 424 CG2 ILE A 29 24.709 22.000 20.724 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.340 23.804 20.758 1.00 0.00 C ATOM 0 H ILE A 29 25.900 21.437 23.384 1.00 0.00 H new ATOM 0 HA ILE A 29 25.148 24.283 23.318 1.00 0.00 H new ATOM 0 HB ILE A 29 25.784 23.770 21.092 1.00 0.00 H new ATOM 0 HG12 ILE A 29 23.693 25.161 21.710 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.081 24.818 20.036 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.613 22.153 19.649 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.598 21.404 20.928 1.00 0.00 H new ATOM 0 HG23 ILE A 29 23.828 21.476 21.096 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.675 24.607 20.439 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.367 23.029 19.992 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.973 23.378 21.692 1.00 0.00 H new ATOM 437 N CYS A 30 22.925 23.808 24.176 1.00 0.00 N ATOM 438 CA CYS A 30 21.695 23.579 24.929 1.00 0.00 C ATOM 439 C CYS A 30 20.507 23.179 24.038 1.00 0.00 C ATOM 440 O CYS A 30 19.903 24.023 23.370 1.00 0.00 O ATOM 441 CB CYS A 30 21.361 24.831 25.751 1.00 0.00 C ATOM 442 SG CYS A 30 22.556 25.238 27.046 1.00 0.00 S ATOM 0 H CYS A 30 23.141 24.796 24.046 1.00 0.00 H new ATOM 0 HA CYS A 30 21.871 22.733 25.593 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.279 25.681 25.073 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.382 24.695 26.211 1.00 0.00 H new ATOM 447 N HIS A 31 20.140 21.896 24.050 1.00 0.00 N ATOM 448 CA HIS A 31 18.889 21.405 23.472 1.00 0.00 C ATOM 449 C HIS A 31 17.801 21.422 24.550 1.00 0.00 C ATOM 450 O HIS A 31 17.663 20.487 25.345 1.00 0.00 O ATOM 451 CB HIS A 31 19.104 20.035 22.816 1.00 0.00 C ATOM 452 CG HIS A 31 19.698 20.162 21.436 1.00 0.00 C ATOM 453 ND1 HIS A 31 18.987 20.056 20.241 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.989 20.487 21.148 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.870 20.286 19.261 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.079 20.551 19.776 1.00 0.00 N ATOM 0 H HIS A 31 20.711 21.160 24.467 1.00 0.00 H new ATOM 0 HA HIS A 31 18.548 22.059 22.669 1.00 0.00 H new ATOM 0 HB2 HIS A 31 19.763 19.432 23.441 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.152 19.508 22.755 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.785 20.660 21.857 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.641 20.262 18.206 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.922 20.764 19.242 1.00 0.00 H new ATOM 464 N GLY A 32 17.064 22.534 24.602 1.00 0.00 N ATOM 465 CA GLY A 32 16.077 22.828 25.638 1.00 0.00 C ATOM 466 C GLY A 32 16.722 23.110 26.994 1.00 0.00 C ATOM 467 O GLY A 32 17.490 24.064 27.147 1.00 0.00 O ATOM 0 H GLY A 32 17.141 23.274 23.904 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.482 23.690 25.335 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.392 21.986 25.733 1.00 0.00 H new ATOM 471 N THR A 33 16.426 22.249 27.969 1.00 0.00 N ATOM 472 CA THR A 33 16.963 22.278 29.344 1.00 0.00 C ATOM 473 C THR A 33 18.109 21.288 29.587 1.00 0.00 C ATOM 474 O THR A 33 18.508 21.064 30.728 1.00 0.00 O ATOM 475 CB THR A 33 15.857 22.113 30.399 1.00 0.00 C ATOM 476 OG1 THR A 33 15.227 20.859 30.278 1.00 0.00 O ATOM 477 CG2 THR A 33 14.760 23.164 30.260 1.00 0.00 C ATOM 0 H THR A 33 15.777 21.476 27.822 1.00 0.00 H new ATOM 0 HA THR A 33 17.395 23.272 29.456 1.00 0.00 H new ATOM 0 HB THR A 33 16.356 22.218 31.362 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.529 20.777 30.961 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.003 23.004 31.028 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.191 24.158 30.377 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.300 23.082 29.275 1.00 0.00 H new ATOM 485 N LYS A 34 18.665 20.692 28.524 1.00 0.00 N ATOM 486 CA LYS A 34 19.788 19.739 28.575 1.00 0.00 C ATOM 487 C LYS A 34 20.899 20.123 27.586 1.00 0.00 C ATOM 488 O LYS A 34 20.675 20.871 26.639 1.00 0.00 O ATOM 489 CB LYS A 34 19.272 18.310 28.319 1.00 0.00 C ATOM 490 CG LYS A 34 18.249 17.794 29.354 1.00 0.00 C ATOM 491 CD LYS A 34 18.861 17.475 30.727 1.00 0.00 C ATOM 492 CE LYS A 34 17.857 16.691 31.580 1.00 0.00 C ATOM 493 NZ LYS A 34 18.403 16.289 32.899 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.337 20.863 27.573 1.00 0.00 H new ATOM 0 HA LYS A 34 20.229 19.775 29.571 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.815 18.276 27.330 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.123 17.630 28.301 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.466 18.542 29.481 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.772 16.896 28.962 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.775 16.894 30.601 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.138 18.399 31.234 1.00 0.00 H new ATOM 0 HE2 LYS A 34 16.966 17.300 31.733 1.00 0.00 H new ATOM 0 HE3 LYS A 34 17.545 15.800 31.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 17.630 15.947 33.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 19.102 15.530 32.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 18.860 17.107 33.350 1.00 0.00 H new ATOM 507 N CYS A 35 22.108 19.612 27.805 1.00 0.00 N ATOM 508 CA CYS A 35 23.291 19.857 26.967 1.00 0.00 C ATOM 509 C CYS A 35 23.508 18.697 25.984 1.00 0.00 C ATOM 510 O CYS A 35 23.214 17.542 26.312 1.00 0.00 O ATOM 511 CB CYS A 35 24.502 20.033 27.890 1.00 0.00 C ATOM 512 SG CYS A 35 26.056 20.595 27.157 1.00 0.00 S ATOM 0 H CYS A 35 22.303 18.996 28.594 1.00 0.00 H new ATOM 0 HA CYS A 35 23.149 20.759 26.372 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.226 20.742 28.671 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.690 19.077 28.379 1.00 0.00 H new ATOM 517 N LYS A 36 24.035 18.979 24.791 1.00 0.00 N ATOM 518 CA LYS A 36 24.272 18.005 23.725 1.00 0.00 C ATOM 519 C LYS A 36 25.597 18.355 23.044 1.00 0.00 C ATOM 520 O LYS A 36 25.791 19.506 22.648 1.00 0.00 O ATOM 521 CB LYS A 36 23.043 18.052 22.796 1.00 0.00 C ATOM 522 CG LYS A 36 23.042 16.956 21.728 1.00 0.00 C ATOM 523 CD LYS A 36 21.665 16.695 21.092 1.00 0.00 C ATOM 524 CE LYS A 36 20.707 15.971 22.051 1.00 0.00 C ATOM 525 NZ LYS A 36 19.463 15.533 21.371 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.318 19.924 24.532 1.00 0.00 H new ATOM 0 HA LYS A 36 24.376 16.979 24.079 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.139 17.962 23.398 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.005 19.025 22.306 1.00 0.00 H new ATOM 0 HG2 LYS A 36 23.746 17.229 20.942 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.405 16.030 22.174 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.222 17.643 20.787 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.792 16.098 20.189 1.00 0.00 H new ATOM 0 HE2 LYS A 36 21.210 15.104 22.479 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.453 16.634 22.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.846 15.049 22.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.969 16.362 20.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.702 14.880 20.598 1.00 0.00 H new ATOM 539 N CYS A 37 26.525 17.403 22.979 1.00 0.00 N ATOM 540 CA CYS A 37 27.893 17.654 22.513 1.00 0.00 C ATOM 541 C CYS A 37 28.064 17.483 20.992 1.00 0.00 C ATOM 542 O CYS A 37 27.431 16.628 20.361 1.00 0.00 O ATOM 543 CB CYS A 37 28.944 16.893 23.340 1.00 0.00 C ATOM 544 SG CYS A 37 28.785 17.002 25.152 1.00 0.00 S ATOM 0 H CYS A 37 26.353 16.434 23.247 1.00 0.00 H new ATOM 0 HA CYS A 37 28.082 18.712 22.693 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.905 15.841 23.057 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.931 17.262 23.061 1.00 0.00 H new ATOM 549 N GLY A 38 28.924 18.323 20.413 1.00 0.00 N ATOM 550 CA GLY A 38 29.207 18.432 18.979 1.00 0.00 C ATOM 551 C GLY A 38 30.572 17.863 18.589 1.00 0.00 C ATOM 552 O GLY A 38 30.929 16.745 18.962 1.00 0.00 O ATOM 0 H GLY A 38 29.473 18.983 20.963 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.430 17.909 18.421 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.160 19.480 18.685 1.00 0.00 H new ATOM 556 N VAL A 39 31.351 18.627 17.826 1.00 0.00 N ATOM 557 CA VAL A 39 32.750 18.310 17.492 1.00 0.00 C ATOM 558 C VAL A 39 33.723 18.511 18.661 1.00 0.00 C ATOM 559 O VAL A 39 33.402 19.221 19.612 1.00 0.00 O ATOM 560 CB VAL A 39 33.219 19.072 16.234 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.554 18.482 14.991 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.999 20.584 16.293 1.00 0.00 C ATOM 0 H VAL A 39 31.028 19.501 17.412 1.00 0.00 H new ATOM 0 HA VAL A 39 32.765 17.243 17.271 1.00 0.00 H new ATOM 0 HB VAL A 39 34.300 18.938 16.185 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.889 19.024 14.107 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.826 17.431 14.897 1.00 0.00 H new ATOM 0 HG13 VAL A 39 31.471 18.570 15.081 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.356 21.040 15.370 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.936 20.793 16.413 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.548 20.999 17.139 1.00 0.00 H new ATOM 572 N PRO A 40 34.907 17.878 18.643 1.00 0.00 N ATOM 573 CA PRO A 40 35.973 18.133 19.610 1.00 0.00 C ATOM 574 C PRO A 40 36.505 19.567 19.486 1.00 0.00 C ATOM 575 O PRO A 40 36.487 20.164 18.405 1.00 0.00 O ATOM 576 CB PRO A 40 37.045 17.081 19.331 1.00 0.00 C ATOM 577 CG PRO A 40 36.842 16.755 17.855 1.00 0.00 C ATOM 578 CD PRO A 40 35.330 16.872 17.686 1.00 0.00 C ATOM 0 HA PRO A 40 35.618 18.054 20.638 1.00 0.00 H new ATOM 0 HB2 PRO A 40 38.046 17.466 19.524 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.916 16.199 19.959 1.00 0.00 H new ATOM 0 HG2 PRO A 40 37.376 17.453 17.210 1.00 0.00 H new ATOM 0 HG3 PRO A 40 37.200 15.755 17.609 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.071 17.165 16.669 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.839 15.918 17.878 1.00 0.00 H new ATOM 586 N ILE A 41 36.976 20.144 20.595 1.00 0.00 N ATOM 587 CA ILE A 41 37.405 21.552 20.622 1.00 0.00 C ATOM 588 C ILE A 41 38.789 21.763 19.984 1.00 0.00 C ATOM 589 O ILE A 41 39.042 22.821 19.408 1.00 0.00 O ATOM 590 CB ILE A 41 37.297 22.148 22.043 1.00 0.00 C ATOM 591 CG1 ILE A 41 38.301 21.572 23.058 1.00 0.00 C ATOM 592 CG2 ILE A 41 35.877 21.984 22.605 1.00 0.00 C ATOM 593 CD1 ILE A 41 39.575 22.415 23.124 1.00 0.00 C ATOM 0 H ILE A 41 37.071 19.661 21.488 1.00 0.00 H new ATOM 0 HA ILE A 41 36.711 22.111 19.994 1.00 0.00 H new ATOM 0 HB ILE A 41 37.543 23.202 21.915 1.00 0.00 H new ATOM 0 HG12 ILE A 41 37.839 21.530 24.045 1.00 0.00 H new ATOM 0 HG13 ILE A 41 38.554 20.549 22.781 1.00 0.00 H new ATOM 0 HG21 ILE A 41 35.830 22.412 23.606 1.00 0.00 H new ATOM 0 HG22 ILE A 41 35.167 22.498 21.957 1.00 0.00 H new ATOM 0 HG23 ILE A 41 35.624 20.925 22.651 1.00 0.00 H new ATOM 0 HD11 ILE A 41 40.262 21.980 23.850 1.00 0.00 H new ATOM 0 HD12 ILE A 41 40.049 22.435 22.143 1.00 0.00 H new ATOM 0 HD13 ILE A 41 39.323 23.432 23.426 1.00 0.00 H new ATOM 605 N SER A 42 39.661 20.753 20.045 1.00 0.00 N ATOM 606 CA SER A 42 40.947 20.607 19.357 1.00 0.00 C ATOM 607 C SER A 42 41.906 21.812 19.336 1.00 0.00 C ATOM 608 O SER A 42 42.631 22.009 18.353 1.00 0.00 O ATOM 609 CB SER A 42 40.696 20.048 17.961 1.00 0.00 C ATOM 610 OG SER A 42 39.783 18.968 17.961 1.00 0.00 O ATOM 0 H SER A 42 39.467 19.942 20.632 1.00 0.00 H new ATOM 0 HA SER A 42 41.513 19.912 19.977 1.00 0.00 H new ATOM 0 HB2 SER A 42 40.313 20.842 17.320 1.00 0.00 H new ATOM 0 HB3 SER A 42 41.642 19.719 17.531 1.00 0.00 H new ATOM 0 HG SER A 42 39.655 18.648 17.044 1.00 0.00 H new ATOM 616 N TYR A 43 41.927 22.624 20.395 1.00 0.00 N ATOM 617 CA TYR A 43 42.877 23.737 20.571 1.00 0.00 C ATOM 618 C TYR A 43 43.274 24.015 22.038 1.00 0.00 C ATOM 619 O TYR A 43 44.448 23.830 22.369 1.00 0.00 O ATOM 620 CB TYR A 43 42.451 24.981 19.769 1.00 0.00 C ATOM 621 CG TYR A 43 41.653 26.023 20.518 1.00 0.00 C ATOM 622 CD1 TYR A 43 40.264 25.881 20.669 1.00 0.00 C ATOM 623 CD2 TYR A 43 42.319 27.115 21.100 1.00 0.00 C ATOM 624 CE1 TYR A 43 39.536 26.847 21.384 1.00 0.00 C ATOM 625 CE2 TYR A 43 41.594 28.080 21.816 1.00 0.00 C ATOM 626 CZ TYR A 43 40.195 27.963 21.950 1.00 0.00 C ATOM 627 OH TYR A 43 39.495 28.933 22.599 1.00 0.00 O ATOM 0 H TYR A 43 41.273 22.529 21.172 1.00 0.00 H new ATOM 0 HA TYR A 43 43.819 23.407 20.132 1.00 0.00 H new ATOM 0 HB2 TYR A 43 43.349 25.457 19.374 1.00 0.00 H new ATOM 0 HB3 TYR A 43 41.863 24.651 18.913 1.00 0.00 H new ATOM 0 HD1 TYR A 43 39.757 25.031 20.237 1.00 0.00 H new ATOM 0 HD2 TYR A 43 43.390 27.212 20.996 1.00 0.00 H new ATOM 0 HE1 TYR A 43 38.468 26.737 21.502 1.00 0.00 H new ATOM 0 HE2 TYR A 43 42.109 28.916 22.266 1.00 0.00 H new ATOM 0 HH TYR A 43 40.113 29.621 22.923 1.00 0.00 H new ATOM 637 N LEU A 44 42.355 24.426 22.929 1.00 0.00 N ATOM 638 CA LEU A 44 42.650 24.739 24.343 1.00 0.00 C ATOM 639 C LEU A 44 41.463 24.489 25.273 1.00 0.00 C ATOM 640 O LEU A 44 40.371 25.074 25.095 1.00 0.00 O ATOM 641 CB LEU A 44 43.193 26.189 24.447 1.00 0.00 C ATOM 642 CG LEU A 44 44.166 26.491 25.603 1.00 0.00 C ATOM 643 CD1 LEU A 44 43.594 26.218 26.991 1.00 0.00 C ATOM 644 CD2 LEU A 44 45.465 25.699 25.464 1.00 0.00 C ATOM 645 OXT LEU A 44 41.617 23.675 26.206 1.00 0.00 O1- ATOM 0 H LEU A 44 41.372 24.553 22.686 1.00 0.00 H new ATOM 0 HA LEU A 44 43.421 24.051 24.689 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.695 26.431 23.510 1.00 0.00 H new ATOM 0 HB3 LEU A 44 42.342 26.864 24.536 1.00 0.00 H new ATOM 0 HG LEU A 44 44.353 27.562 25.521 1.00 0.00 H new ATOM 0 HD11 LEU A 44 44.343 26.457 27.746 1.00 0.00 H new ATOM 0 HD12 LEU A 44 42.710 26.836 27.148 1.00 0.00 H new ATOM 0 HD13 LEU A 44 43.320 25.166 27.071 1.00 0.00 H new ATOM 0 HD21 LEU A 44 46.127 25.937 26.296 1.00 0.00 H new ATOM 0 HD22 LEU A 44 45.243 24.632 25.471 1.00 0.00 H new ATOM 0 HD23 LEU A 44 45.953 25.962 24.526 1.00 0.00 H new TER 657 LEU A 44