USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 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 17 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.45! C(o=-3.5!,f=-3.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.76 K(o=-2.8,f=-6.5!) USER MOD Single : A 13 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.35) USER MOD Single : A 14 ASN : amide:sc= -0.702 K(o=-0.7,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -170:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.491 X(o=-0.49,f=-0.039) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc=-0.00397 USER MOD Single : A 53 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.557) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.073 8.224 -3.499 1.00 5.35 N ATOM 39 CA VAL A 4 1.512 9.579 -3.807 1.00 45.52 C ATOM 40 C VAL A 4 0.341 10.555 -3.782 1.00 52.14 C ATOM 41 O VAL A 4 -0.807 10.169 -4.002 1.00 72.32 O ATOM 42 CB VAL A 4 2.193 9.649 -5.186 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.581 9.026 -5.128 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.336 8.963 -6.239 1.00 74.25 C ATOM 0 HA VAL A 4 2.233 9.860 -3.039 1.00 45.52 H new ATOM 0 HB VAL A 4 2.302 10.697 -5.465 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.047 9.084 -6.111 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.192 9.565 -4.404 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.499 7.982 -4.827 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.833 9.022 -7.207 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.194 7.917 -5.967 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.366 9.458 -6.298 1.00 74.25 H new ATOM 54 N ARG A 5 0.639 11.822 -3.511 1.00 24.13 N ATOM 55 CA ARG A 5 -0.389 12.854 -3.456 1.00 15.21 C ATOM 56 C ARG A 5 0.099 14.143 -4.110 1.00 32.42 C ATOM 57 O ARG A 5 1.299 14.412 -4.157 1.00 12.31 O ATOM 58 CB ARG A 5 -0.791 13.127 -2.005 1.00 13.41 C ATOM 59 CG ARG A 5 0.154 14.070 -1.278 1.00 5.20 C ATOM 60 CD ARG A 5 1.559 13.494 -1.193 1.00 11.11 C ATOM 61 NE ARG A 5 2.306 14.040 -0.062 1.00 23.40 N ATOM 62 CZ ARG A 5 2.015 13.779 1.206 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.998 12.982 1.507 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.742 14.314 2.179 1.00 4.23 N ATOM 0 H ARG A 5 1.584 12.158 -3.326 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.259 12.494 -4.006 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.796 13.549 -1.989 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.834 12.181 -1.465 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.183 15.029 -1.796 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.223 14.262 -0.274 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.501 12.410 -1.100 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.095 13.707 -2.118 1.00 11.11 H new ATOM 0 HE ARG A 5 3.095 14.656 -0.258 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.437 12.568 0.763 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.777 12.783 2.483 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.525 14.927 1.952 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.517 14.113 3.153 1.00 4.23 H new ATOM 78 N ASP A 6 -0.840 14.936 -4.615 1.00 51.41 N ATOM 79 CA ASP A 6 -0.506 16.197 -5.267 1.00 61.20 C ATOM 80 C ASP A 6 -0.352 17.315 -4.241 1.00 34.20 C ATOM 81 O ASP A 6 -1.275 17.606 -3.482 1.00 22.31 O ATOM 82 CB ASP A 6 -1.584 16.569 -6.288 1.00 32.32 C ATOM 83 CG ASP A 6 -2.984 16.451 -5.719 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.458 17.427 -5.101 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.607 15.382 -5.892 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.838 14.728 -4.585 1.00 51.41 H new ATOM 0 HA ASP A 6 0.445 16.070 -5.784 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.419 17.590 -6.631 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.493 15.922 -7.160 1.00 32.32 H new ATOM 90 N ALA A 7 0.823 17.937 -4.223 1.00 44.54 N ATOM 91 CA ALA A 7 1.097 19.023 -3.291 1.00 31.34 C ATOM 92 C ALA A 7 2.216 19.921 -3.808 1.00 23.34 C ATOM 93 O ALA A 7 2.958 19.545 -4.716 1.00 10.40 O ATOM 94 CB ALA A 7 1.457 18.465 -1.921 1.00 73.55 C ATOM 0 H ALA A 7 1.599 17.707 -4.843 1.00 44.54 H new ATOM 0 HA ALA A 7 0.194 19.627 -3.200 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.659 19.287 -1.235 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.626 17.871 -1.540 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.344 17.837 -2.006 1.00 73.55 H new ATOM 100 N TYR A 8 2.331 21.109 -3.226 1.00 72.00 N ATOM 101 CA TYR A 8 3.358 22.063 -3.631 1.00 3.53 C ATOM 102 C TYR A 8 4.719 21.672 -3.062 1.00 63.13 C ATOM 103 O TYR A 8 4.940 21.736 -1.853 1.00 53.40 O ATOM 104 CB TYR A 8 2.985 23.473 -3.169 1.00 74.04 C ATOM 105 CG TYR A 8 2.223 24.267 -4.205 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.836 24.330 -4.181 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.892 24.956 -5.210 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.136 25.053 -5.126 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.200 25.685 -6.159 1.00 31.13 C ATOM 110 CZ TYR A 8 0.823 25.729 -6.113 1.00 21.21 C ATOM 111 OH TYR A 8 0.129 26.453 -7.056 1.00 41.15 O ATOM 0 H TYR A 8 1.726 21.435 -2.472 1.00 72.00 H new ATOM 0 HA TYR A 8 3.422 22.050 -4.719 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.383 23.402 -2.263 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.895 24.013 -2.906 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.295 23.804 -3.409 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.971 24.921 -5.250 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.943 25.089 -5.093 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.735 26.217 -6.932 1.00 31.13 H new ATOM 0 HH TYR A 8 0.761 26.870 -7.679 1.00 41.15 H new ATOM 121 N ILE A 9 5.628 21.268 -3.943 1.00 23.20 N ATOM 122 CA ILE A 9 6.967 20.869 -3.530 1.00 33.42 C ATOM 123 C ILE A 9 7.748 22.056 -2.979 1.00 11.44 C ATOM 124 O ILE A 9 7.543 23.197 -3.395 1.00 25.41 O ATOM 125 CB ILE A 9 7.755 20.249 -4.699 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.001 19.529 -4.178 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.139 21.321 -5.707 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.826 18.883 -5.268 1.00 31.21 C ATOM 0 H ILE A 9 5.461 21.208 -4.947 1.00 23.20 H new ATOM 0 HA ILE A 9 6.846 20.121 -2.747 1.00 33.42 H new ATOM 0 HB ILE A 9 7.119 19.519 -5.199 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.623 20.242 -3.637 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.697 18.765 -3.463 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.695 20.867 -6.527 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.237 21.793 -6.098 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.760 22.073 -5.220 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.693 18.392 -4.826 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.220 18.145 -5.794 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.161 19.646 -5.971 1.00 31.21 H new ATOM 140 N ALA A 10 8.648 21.781 -2.040 1.00 23.32 N ATOM 141 CA ALA A 10 9.465 22.827 -1.434 1.00 32.12 C ATOM 142 C ALA A 10 10.836 22.291 -1.038 1.00 53.24 C ATOM 143 O ALA A 10 10.947 21.207 -0.465 1.00 73.00 O ATOM 144 CB ALA A 10 8.755 23.414 -0.223 1.00 34.32 C ATOM 0 H ALA A 10 8.830 20.843 -1.682 1.00 23.32 H new ATOM 0 HA ALA A 10 9.612 23.615 -2.173 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.375 24.193 0.220 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.801 23.841 -0.532 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.579 22.628 0.512 1.00 34.32 H new ATOM 150 N GLN A 11 11.877 23.057 -1.348 1.00 45.11 N ATOM 151 CA GLN A 11 13.242 22.657 -1.025 1.00 42.22 C ATOM 152 C GLN A 11 13.354 22.236 0.436 1.00 4.13 C ATOM 153 O GLN A 11 12.542 22.612 1.281 1.00 10.31 O ATOM 154 CB GLN A 11 14.213 23.804 -1.313 1.00 62.51 C ATOM 155 CG GLN A 11 13.718 25.157 -0.828 1.00 14.52 C ATOM 156 CD GLN A 11 14.735 26.260 -1.039 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.683 26.404 -0.266 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.545 27.048 -2.092 1.00 51.20 N ATOM 0 H GLN A 11 11.802 23.957 -1.822 1.00 45.11 H new ATOM 0 HA GLN A 11 13.502 21.804 -1.651 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.170 23.586 -0.840 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.393 23.856 -2.387 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.797 25.412 -1.352 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.473 25.091 0.232 1.00 14.52 H new ATOM 0 HE21 GLN A 11 13.746 26.894 -2.707 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.198 27.807 -2.285 1.00 51.20 H new ATOM 167 N PRO A 12 14.384 21.433 0.743 1.00 25.12 N ATOM 168 CA PRO A 12 14.627 20.942 2.103 1.00 33.44 C ATOM 169 C PRO A 12 15.081 22.050 3.047 1.00 51.53 C ATOM 170 O PRO A 12 15.178 21.847 4.258 1.00 15.13 O ATOM 171 CB PRO A 12 15.742 19.910 1.914 1.00 64.03 C ATOM 172 CG PRO A 12 16.445 20.336 0.672 1.00 75.42 C ATOM 173 CD PRO A 12 15.391 20.944 -0.213 1.00 64.31 C ATOM 0 HA PRO A 12 13.723 20.535 2.557 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.419 19.898 2.768 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.337 18.903 1.814 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.230 21.058 0.896 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.923 19.487 0.183 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.795 21.754 -0.821 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.970 20.209 -0.900 1.00 64.31 H new ATOM 181 N HIS A 13 15.359 23.223 2.485 1.00 20.30 N ATOM 182 CA HIS A 13 15.802 24.364 3.279 1.00 41.11 C ATOM 183 C HIS A 13 14.622 25.260 3.649 1.00 63.24 C ATOM 184 O HIS A 13 14.764 26.477 3.753 1.00 43.00 O ATOM 185 CB HIS A 13 16.847 25.171 2.509 1.00 74.54 C ATOM 186 CG HIS A 13 18.233 24.609 2.612 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.730 24.040 3.766 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.226 24.529 1.697 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.969 23.637 3.556 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.295 23.921 2.307 1.00 72.22 N ATOM 0 H HIS A 13 15.285 23.408 1.485 1.00 20.30 H new ATOM 0 HA HIS A 13 16.250 23.985 4.198 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.559 25.215 1.459 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.850 26.195 2.882 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.185 24.879 0.676 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.608 23.157 4.282 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.194 23.721 1.868 1.00 72.22 H new ATOM 198 N ASN A 14 13.459 24.647 3.845 1.00 44.24 N ATOM 199 CA ASN A 14 12.256 25.388 4.201 1.00 10.33 C ATOM 200 C ASN A 14 12.047 26.572 3.261 1.00 72.31 C ATOM 201 O ASN A 14 12.280 27.723 3.633 1.00 70.12 O ATOM 202 CB ASN A 14 12.344 25.881 5.647 1.00 64.32 C ATOM 203 CG ASN A 14 11.000 25.864 6.348 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.889 25.423 7.492 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.970 26.347 5.662 1.00 73.01 N ATOM 0 H ASN A 14 13.325 23.639 3.763 1.00 44.24 H new ATOM 0 HA ASN A 14 11.404 24.715 4.104 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.046 25.256 6.199 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.743 26.895 5.658 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.040 26.363 6.081 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.109 26.702 4.716 1.00 73.01 H new ATOM 212 N CYS A 15 11.607 26.282 2.042 1.00 23.22 N ATOM 213 CA CYS A 15 11.366 27.321 1.047 1.00 52.52 C ATOM 214 C CYS A 15 10.688 26.741 -0.191 1.00 64.23 C ATOM 215 O CYS A 15 10.726 25.533 -0.425 1.00 41.43 O ATOM 216 CB CYS A 15 12.682 27.994 0.655 1.00 4.23 C ATOM 217 SG CYS A 15 12.687 29.803 0.877 1.00 14.13 S ATOM 0 H CYS A 15 11.410 25.335 1.718 1.00 23.22 H new ATOM 0 HA CYS A 15 10.702 28.065 1.487 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.489 27.564 1.248 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.897 27.766 -0.389 1.00 4.23 H new ATOM 0 HG CYS A 15 13.843 30.281 0.521 1.00 14.13 H new ATOM 222 N VAL A 16 10.071 27.612 -0.983 1.00 5.22 N ATOM 223 CA VAL A 16 9.387 27.188 -2.199 1.00 34.21 C ATOM 224 C VAL A 16 10.355 27.100 -3.372 1.00 23.20 C ATOM 225 O VAL A 16 11.130 28.024 -3.622 1.00 3.23 O ATOM 226 CB VAL A 16 8.241 28.152 -2.563 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.207 28.198 -1.449 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.788 29.542 -2.853 1.00 65.42 C ATOM 0 H VAL A 16 10.031 28.615 -0.804 1.00 5.22 H new ATOM 0 HA VAL A 16 8.972 26.200 -2.001 1.00 34.21 H new ATOM 0 HB VAL A 16 7.751 27.783 -3.464 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.406 28.884 -1.724 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.794 27.201 -1.294 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.679 28.542 -0.529 1.00 44.15 H new ATOM 0 HG21 VAL A 16 7.966 30.211 -3.108 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.304 29.921 -1.971 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.487 29.491 -3.688 1.00 65.42 H new ATOM 238 N TYR A 17 10.306 25.983 -4.090 1.00 10.42 N ATOM 239 CA TYR A 17 11.182 25.773 -5.237 1.00 71.41 C ATOM 240 C TYR A 17 10.982 26.867 -6.282 1.00 4.35 C ATOM 241 O TYR A 17 9.939 26.936 -6.933 1.00 21.23 O ATOM 242 CB TYR A 17 10.918 24.402 -5.861 1.00 51.22 C ATOM 243 CG TYR A 17 11.855 23.322 -5.368 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.187 23.297 -5.766 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.411 22.328 -4.507 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.048 22.313 -5.320 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.264 21.340 -4.054 1.00 33.02 C ATOM 248 CZ TYR A 17 13.581 21.337 -4.463 1.00 74.11 C ATOM 249 OH TYR A 17 14.434 20.354 -4.016 1.00 13.03 O ATOM 0 H TYR A 17 9.669 25.210 -3.898 1.00 10.42 H new ATOM 0 HA TYR A 17 12.214 25.814 -4.888 1.00 71.41 H new ATOM 0 HB2 TYR A 17 9.891 24.106 -5.647 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.007 24.482 -6.944 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.555 24.060 -6.436 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.380 22.327 -4.185 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.080 22.307 -5.640 1.00 22.34 H new ATOM 0 HE2 TYR A 17 11.902 20.575 -3.384 1.00 33.02 H new ATOM 0 HH TYR A 17 14.030 19.894 -3.251 1.00 13.03 H new ATOM 259 N HIS A 18 11.990 27.719 -6.437 1.00 2.15 N ATOM 260 CA HIS A 18 11.927 28.809 -7.404 1.00 25.13 C ATOM 261 C HIS A 18 12.359 28.334 -8.787 1.00 34.34 C ATOM 262 O HIS A 18 13.542 28.085 -9.029 1.00 5.11 O ATOM 263 CB HIS A 18 12.811 29.972 -6.952 1.00 63.44 C ATOM 264 CG HIS A 18 12.415 31.291 -7.539 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.057 31.857 -8.621 1.00 31.11 N ATOM 266 CD2 HIS A 18 11.434 32.155 -7.192 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.488 33.013 -8.912 1.00 22.43 C ATOM 268 NE2 HIS A 18 11.501 33.218 -8.059 1.00 54.14 N ATOM 0 H HIS A 18 12.860 27.676 -5.906 1.00 2.15 H new ATOM 0 HA HIS A 18 10.893 29.150 -7.463 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.776 30.043 -5.865 1.00 63.44 H new ATOM 0 HB3 HIS A 18 13.845 29.759 -7.224 1.00 63.44 H new ATOM 0 HD2 HIS A 18 10.729 32.032 -6.383 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.780 33.678 -9.712 1.00 22.43 H new ATOM 0 HE2 HIS A 18 10.888 34.033 -8.046 1.00 54.14 H new ATOM 276 N CYS A 19 11.395 28.209 -9.693 1.00 2.52 N ATOM 277 CA CYS A 19 11.675 27.763 -11.052 1.00 24.10 C ATOM 278 C CYS A 19 11.579 28.925 -12.038 1.00 23.20 C ATOM 279 O CYS A 19 10.653 29.732 -11.973 1.00 71.55 O ATOM 280 CB CYS A 19 10.702 26.654 -11.458 1.00 20.25 C ATOM 281 SG CYS A 19 8.957 27.176 -11.502 1.00 31.33 S ATOM 0 H CYS A 19 10.412 28.411 -9.510 1.00 2.52 H new ATOM 0 HA CYS A 19 12.692 27.372 -11.076 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.984 26.281 -12.443 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.804 25.822 -10.761 1.00 20.25 H new ATOM 286 N PHE A 20 12.543 29.001 -12.949 1.00 1.22 N ATOM 287 CA PHE A 20 12.567 30.063 -13.948 1.00 62.03 C ATOM 288 C PHE A 20 11.392 29.932 -14.912 1.00 32.04 C ATOM 289 O PHE A 20 10.800 30.928 -15.326 1.00 51.42 O ATOM 290 CB PHE A 20 13.885 30.031 -14.725 1.00 3.44 C ATOM 291 CG PHE A 20 15.056 30.555 -13.943 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.049 31.847 -13.442 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.162 29.754 -13.708 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.124 32.330 -12.721 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.240 30.233 -12.988 1.00 62.42 C ATOM 296 CZ PHE A 20 17.221 31.523 -12.495 1.00 23.52 C ATOM 0 H PHE A 20 13.317 28.341 -13.016 1.00 1.22 H new ATOM 0 HA PHE A 20 12.482 31.017 -13.428 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.092 29.005 -15.031 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.775 30.619 -15.636 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.194 32.483 -13.617 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.182 28.745 -14.092 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.106 33.338 -12.334 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.096 29.599 -12.811 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.063 31.900 -11.934 1.00 23.52 H new ATOM 306 N ARG A 21 11.060 28.694 -15.264 1.00 72.23 N ATOM 307 CA ARG A 21 9.956 28.432 -16.181 1.00 64.43 C ATOM 308 C ARG A 21 9.359 27.050 -15.930 1.00 41.34 C ATOM 309 O ARG A 21 9.945 26.228 -15.225 1.00 12.13 O ATOM 310 CB ARG A 21 10.433 28.537 -17.630 1.00 13.25 C ATOM 311 CG ARG A 21 11.660 27.692 -17.932 1.00 71.02 C ATOM 312 CD ARG A 21 12.238 28.016 -19.300 1.00 12.14 C ATOM 313 NE ARG A 21 11.533 27.318 -20.372 1.00 75.33 N ATOM 314 CZ ARG A 21 11.890 27.382 -21.650 1.00 53.01 C ATOM 315 NH1 ARG A 21 12.939 28.107 -22.014 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 11.199 26.717 -22.567 1.00 72.12 N ATOM 0 H ARG A 21 11.539 27.858 -14.929 1.00 72.23 H new ATOM 0 HA ARG A 21 9.184 29.181 -16.005 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.622 28.235 -18.293 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.657 29.580 -17.855 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.417 27.862 -17.167 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.395 26.636 -17.889 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.184 29.091 -19.471 1.00 12.14 H new ATOM 0 HD3 ARG A 21 13.293 27.742 -19.322 1.00 12.14 H new ATOM 0 HE ARG A 21 10.722 26.750 -20.126 1.00 75.33 H new ATOM 0 HH11 ARG A 21 13.474 28.618 -21.312 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.210 28.154 -22.996 1.00 53.34 H new ATOM 0 HH21 ARG A 21 10.393 26.156 -22.291 1.00 72.12 H new ATOM 0 HH22 ARG A 21 11.474 26.767 -23.548 1.00 72.12 H new ATOM 330 N ASP A 22 8.192 26.801 -16.513 1.00 32.34 N ATOM 331 CA ASP A 22 7.516 25.518 -16.354 1.00 53.30 C ATOM 332 C ASP A 22 8.440 24.366 -16.733 1.00 14.34 C ATOM 333 O ASP A 22 8.408 23.303 -16.115 1.00 45.40 O ATOM 334 CB ASP A 22 6.249 25.476 -17.210 1.00 24.22 C ATOM 335 CG ASP A 22 5.117 26.287 -16.610 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.314 27.498 -16.375 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.034 25.712 -16.376 1.00 53.43 O1- ATOM 0 H ASP A 22 7.694 27.470 -17.100 1.00 32.34 H new ATOM 0 HA ASP A 22 7.240 25.408 -15.305 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.475 25.855 -18.207 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.928 24.441 -17.328 1.00 24.22 H new ATOM 342 N SER A 23 9.262 24.584 -17.754 1.00 23.20 N ATOM 343 CA SER A 23 10.191 23.562 -18.220 1.00 72.40 C ATOM 344 C SER A 23 11.129 23.129 -17.097 1.00 44.53 C ATOM 345 O SER A 23 11.476 21.953 -16.982 1.00 32.24 O ATOM 346 CB SER A 23 11.005 24.084 -19.405 1.00 11.41 C ATOM 347 OG SER A 23 10.200 24.203 -20.565 1.00 23.33 O ATOM 0 H SER A 23 9.303 25.460 -18.275 1.00 23.20 H new ATOM 0 HA SER A 23 9.610 22.697 -18.540 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.434 25.054 -19.156 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.837 23.409 -19.604 1.00 11.41 H new ATOM 0 HG SER A 23 10.770 24.385 -21.341 1.00 23.33 H new ATOM 353 N TYR A 24 11.535 24.087 -16.271 1.00 12.22 N ATOM 354 CA TYR A 24 12.433 23.806 -15.158 1.00 20.13 C ATOM 355 C TYR A 24 11.763 22.897 -14.132 1.00 30.23 C ATOM 356 O TYR A 24 12.260 21.814 -13.826 1.00 61.42 O ATOM 357 CB TYR A 24 12.875 25.109 -14.489 1.00 13.24 C ATOM 358 CG TYR A 24 13.988 24.927 -13.483 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.730 24.428 -12.214 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.301 25.254 -13.804 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.745 24.262 -11.290 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.323 25.088 -12.888 1.00 2.14 C ATOM 363 CZ TYR A 24 16.039 24.593 -11.633 1.00 35.33 C ATOM 364 OH TYR A 24 17.052 24.426 -10.717 1.00 25.32 O ATOM 0 H TYR A 24 11.256 25.065 -16.352 1.00 12.22 H new ATOM 0 HA TYR A 24 13.309 23.293 -15.554 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.203 25.809 -15.258 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.017 25.561 -13.991 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.718 24.165 -11.943 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.526 25.644 -14.786 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.526 23.875 -10.306 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.338 25.345 -13.154 1.00 2.14 H new ATOM 0 HH TYR A 24 17.903 24.705 -11.116 1.00 25.32 H new ATOM 374 N CYS A 25 10.630 23.348 -13.604 1.00 2.20 N ATOM 375 CA CYS A 25 9.889 22.578 -12.612 1.00 1.24 C ATOM 376 C CYS A 25 9.457 21.229 -13.182 1.00 44.44 C ATOM 377 O CYS A 25 9.434 20.223 -12.473 1.00 64.14 O ATOM 378 CB CYS A 25 8.662 23.361 -12.141 1.00 55.10 C ATOM 379 SG CYS A 25 7.556 22.418 -11.041 1.00 3.34 S ATOM 0 H CYS A 25 10.205 24.243 -13.847 1.00 2.20 H new ATOM 0 HA CYS A 25 10.547 22.400 -11.761 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.995 24.259 -11.621 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.096 23.689 -13.013 1.00 55.10 H new ATOM 384 N ASN A 26 9.119 21.217 -14.467 1.00 22.11 N ATOM 385 CA ASN A 26 8.688 19.993 -15.131 1.00 51.12 C ATOM 386 C ASN A 26 9.733 18.892 -14.976 1.00 34.54 C ATOM 387 O ASN A 26 9.444 17.819 -14.448 1.00 70.34 O ATOM 388 CB ASN A 26 8.428 20.258 -16.616 1.00 71.33 C ATOM 389 CG ASN A 26 8.412 18.983 -17.437 1.00 10.33 C ATOM 390 OD1 ASN A 26 9.007 18.917 -18.513 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.728 17.964 -16.933 1.00 31.15 N ATOM 0 H ASN A 26 9.135 22.040 -15.069 1.00 22.11 H new ATOM 0 HA ASN A 26 7.763 19.661 -14.660 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.473 20.771 -16.729 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.197 20.926 -17.003 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.680 17.081 -17.441 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.250 18.064 -16.037 1.00 31.15 H new ATOM 398 N ASP A 27 10.948 19.167 -15.437 1.00 73.45 N ATOM 399 CA ASP A 27 12.036 18.203 -15.348 1.00 23.42 C ATOM 400 C ASP A 27 12.517 18.057 -13.907 1.00 71.33 C ATOM 401 O ASP A 27 12.895 16.968 -13.476 1.00 41.22 O ATOM 402 CB ASP A 27 13.200 18.629 -16.245 1.00 52.13 C ATOM 403 CG ASP A 27 13.869 17.451 -16.925 1.00 4.11 C ATOM 404 OD1 ASP A 27 14.017 17.486 -18.164 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.245 16.493 -16.217 1.00 31.31 O1- ATOM 0 H ASP A 27 11.204 20.051 -15.877 1.00 73.45 H new ATOM 0 HA ASP A 27 11.660 17.238 -15.687 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.836 19.323 -17.003 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.937 19.167 -15.648 1.00 52.13 H new ATOM 410 N LEU A 28 12.499 19.161 -13.169 1.00 23.52 N ATOM 411 CA LEU A 28 12.933 19.157 -11.776 1.00 55.10 C ATOM 412 C LEU A 28 12.101 18.180 -10.950 1.00 23.14 C ATOM 413 O LEU A 28 12.609 17.541 -10.028 1.00 42.44 O ATOM 414 CB LEU A 28 12.826 20.563 -11.184 1.00 32.10 C ATOM 415 CG LEU A 28 12.762 20.646 -9.658 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.971 19.966 -9.035 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.672 22.097 -9.207 1.00 72.21 C ATOM 0 H LEU A 28 12.189 20.070 -13.511 1.00 23.52 H new ATOM 0 HA LEU A 28 13.974 18.835 -11.746 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.683 21.145 -11.524 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.935 21.040 -11.592 1.00 32.10 H new ATOM 0 HG LEU A 28 11.865 20.125 -9.322 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.908 20.035 -7.949 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.991 18.917 -9.331 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.882 20.457 -9.378 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.627 22.138 -8.119 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.550 22.641 -9.555 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.774 22.553 -9.624 1.00 72.21 H new ATOM 429 N CYS A 29 10.820 18.070 -11.286 1.00 51.22 N ATOM 430 CA CYS A 29 9.918 17.171 -10.577 1.00 63.43 C ATOM 431 C CYS A 29 10.257 15.713 -10.875 1.00 20.21 C ATOM 432 O CYS A 29 10.140 14.848 -10.006 1.00 33.23 O ATOM 433 CB CYS A 29 8.467 17.458 -10.968 1.00 20.01 C ATOM 434 SG CYS A 29 7.675 18.767 -9.978 1.00 33.41 S ATOM 0 H CYS A 29 10.383 18.593 -12.045 1.00 51.22 H new ATOM 0 HA CYS A 29 10.041 17.343 -9.508 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.435 17.743 -12.020 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.887 16.541 -10.868 1.00 20.01 H new ATOM 439 N ILE A 30 10.677 15.449 -12.107 1.00 12.34 N ATOM 440 CA ILE A 30 11.035 14.097 -12.519 1.00 45.22 C ATOM 441 C ILE A 30 12.183 13.551 -11.675 1.00 64.52 C ATOM 442 O ILE A 30 12.146 12.405 -11.225 1.00 13.44 O ATOM 443 CB ILE A 30 11.437 14.049 -14.005 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.329 14.644 -14.875 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.739 12.619 -14.426 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.732 14.836 -16.321 1.00 15.13 C ATOM 0 H ILE A 30 10.778 16.153 -12.838 1.00 12.34 H new ATOM 0 HA ILE A 30 10.151 13.477 -12.370 1.00 45.22 H new ATOM 0 HB ILE A 30 12.339 14.645 -14.142 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.456 13.992 -14.833 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.029 15.606 -14.459 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.022 12.602 -15.479 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.559 12.228 -13.824 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.853 12.001 -14.278 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.897 15.261 -16.878 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.586 15.512 -16.374 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.004 13.873 -16.754 1.00 15.13 H new ATOM 458 N LYS A 31 13.199 14.379 -11.463 1.00 23.12 N ATOM 459 CA LYS A 31 14.357 13.981 -10.671 1.00 75.12 C ATOM 460 C LYS A 31 13.933 13.526 -9.278 1.00 3.30 C ATOM 461 O LYS A 31 14.519 12.604 -8.710 1.00 63.15 O ATOM 462 CB LYS A 31 15.347 15.143 -10.560 1.00 61.44 C ATOM 463 CG LYS A 31 16.574 14.817 -9.726 1.00 15.25 C ATOM 464 CD LYS A 31 16.365 15.172 -8.263 1.00 20.24 C ATOM 465 CE LYS A 31 17.688 15.399 -7.549 1.00 64.52 C ATOM 466 NZ LYS A 31 18.370 14.116 -7.223 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.245 15.330 -11.828 1.00 23.12 H new ATOM 0 HA LYS A 31 14.841 13.145 -11.175 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.665 15.436 -11.561 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.839 16.002 -10.123 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.803 13.755 -9.814 1.00 15.25 H new ATOM 0 HG3 LYS A 31 17.434 15.362 -10.114 1.00 15.25 H new ATOM 0 HD2 LYS A 31 15.752 16.070 -8.190 1.00 20.24 H new ATOM 0 HD3 LYS A 31 15.816 14.371 -7.768 1.00 20.24 H new ATOM 0 HE2 LYS A 31 18.339 16.007 -8.176 1.00 64.52 H new ATOM 0 HE3 LYS A 31 17.514 15.961 -6.631 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.268 14.314 -6.737 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 17.759 13.546 -6.604 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.560 13.591 -8.100 1.00 24.12 H new ATOM 480 N HIS A 32 12.910 14.177 -8.734 1.00 44.41 N ATOM 481 CA HIS A 32 12.406 13.837 -7.408 1.00 31.42 C ATOM 482 C HIS A 32 11.606 12.539 -7.448 1.00 3.24 C ATOM 483 O HIS A 32 11.559 11.797 -6.467 1.00 61.32 O ATOM 484 CB HIS A 32 11.535 14.970 -6.864 1.00 45.40 C ATOM 485 CG HIS A 32 12.319 16.154 -6.389 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.113 16.752 -5.165 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.317 16.850 -6.983 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.948 17.765 -5.025 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.690 17.846 -6.114 1.00 13.13 N ATOM 0 H HIS A 32 12.414 14.942 -9.190 1.00 44.41 H new ATOM 0 HA HIS A 32 13.261 13.697 -6.746 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.844 15.291 -7.643 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.932 14.590 -6.040 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.741 16.658 -7.958 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.013 18.416 -4.166 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.422 18.536 -6.283 1.00 13.13 H new ATOM 497 N GLY A 33 10.977 12.271 -8.588 1.00 33.31 N ATOM 498 CA GLY A 33 10.187 11.062 -8.733 1.00 61.22 C ATOM 499 C GLY A 33 8.727 11.355 -9.020 1.00 53.41 C ATOM 500 O GLY A 33 7.844 10.606 -8.603 1.00 65.43 O ATOM 0 H GLY A 33 11.000 12.869 -9.414 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.599 10.457 -9.541 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.263 10.470 -7.821 1.00 61.22 H new ATOM 504 N ALA A 34 8.473 12.448 -9.731 1.00 30.25 N ATOM 505 CA ALA A 34 7.111 12.838 -10.073 1.00 10.41 C ATOM 506 C ALA A 34 6.848 12.664 -11.565 1.00 5.44 C ATOM 507 O ALA A 34 7.781 12.552 -12.359 1.00 62.42 O ATOM 508 CB ALA A 34 6.853 14.276 -9.653 1.00 71.43 C ATOM 0 H ALA A 34 9.193 13.080 -10.082 1.00 30.25 H new ATOM 0 HA ALA A 34 6.426 12.185 -9.532 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.832 14.554 -9.915 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.990 14.371 -8.576 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.552 14.936 -10.167 1.00 71.43 H new ATOM 514 N GLU A 35 5.572 12.642 -11.938 1.00 44.45 N ATOM 515 CA GLU A 35 5.188 12.480 -13.336 1.00 40.10 C ATOM 516 C GLU A 35 5.554 13.720 -14.147 1.00 65.31 C ATOM 517 O GLU A 35 6.075 13.617 -15.256 1.00 72.03 O ATOM 518 CB GLU A 35 3.687 12.208 -13.446 1.00 4.44 C ATOM 519 CG GLU A 35 3.163 12.258 -14.872 1.00 71.32 C ATOM 520 CD GLU A 35 1.793 11.623 -15.013 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.565 10.926 -16.024 1.00 70.20 O ATOM 522 OE2 GLU A 35 0.951 11.823 -14.113 1.00 34.44 O1- ATOM 0 H GLU A 35 4.788 12.734 -11.293 1.00 44.45 H new ATOM 0 HA GLU A 35 5.734 11.628 -13.741 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.472 11.227 -13.023 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.148 12.940 -12.844 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.114 13.296 -15.201 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.865 11.748 -15.531 1.00 71.32 H new ATOM 529 N SER A 36 5.275 14.892 -13.584 1.00 34.42 N ATOM 530 CA SER A 36 5.570 16.151 -14.256 1.00 13.32 C ATOM 531 C SER A 36 5.553 17.313 -13.266 1.00 32.22 C ATOM 532 O SER A 36 5.319 17.122 -12.073 1.00 5.00 O ATOM 533 CB SER A 36 4.557 16.406 -15.375 1.00 42.31 C ATOM 534 OG SER A 36 3.233 16.177 -14.927 1.00 73.25 O ATOM 0 H SER A 36 4.845 14.995 -12.665 1.00 34.42 H new ATOM 0 HA SER A 36 6.568 16.078 -14.688 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.652 17.433 -15.729 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.775 15.756 -16.222 1.00 42.31 H new ATOM 0 HG SER A 36 2.605 16.348 -15.660 1.00 73.25 H new ATOM 540 N GLY A 37 5.803 18.516 -13.771 1.00 23.42 N ATOM 541 CA GLY A 37 5.812 19.691 -12.918 1.00 64.32 C ATOM 542 C GLY A 37 5.559 20.970 -13.691 1.00 62.21 C ATOM 543 O GLY A 37 5.986 21.104 -14.837 1.00 53.32 O ATOM 0 H GLY A 37 6.000 18.699 -14.755 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.052 19.581 -12.145 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.774 19.761 -12.411 1.00 64.32 H new ATOM 547 N GLU A 38 4.862 21.911 -13.063 1.00 4.13 N ATOM 548 CA GLU A 38 4.552 23.185 -13.702 1.00 53.53 C ATOM 549 C GLU A 38 4.666 24.336 -12.706 1.00 45.35 C ATOM 550 O GLU A 38 4.539 24.140 -11.496 1.00 50.04 O ATOM 551 CB GLU A 38 3.143 23.152 -14.298 1.00 5.33 C ATOM 552 CG GLU A 38 2.045 22.994 -13.260 1.00 62.52 C ATOM 553 CD GLU A 38 0.814 22.303 -13.812 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.170 23.005 -14.127 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.835 21.060 -13.931 1.00 42.11 O1- ATOM 0 H GLU A 38 4.501 21.816 -12.114 1.00 4.13 H new ATOM 0 HA GLU A 38 5.275 23.346 -14.502 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.973 24.072 -14.857 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.078 22.330 -15.010 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.429 22.423 -12.415 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.766 23.977 -12.880 1.00 62.52 H new ATOM 562 N CYS A 39 4.909 25.535 -13.222 1.00 32.53 N ATOM 563 CA CYS A 39 5.042 26.718 -12.380 1.00 61.25 C ATOM 564 C CYS A 39 3.674 27.307 -12.047 1.00 34.24 C ATOM 565 O CYS A 39 2.729 27.190 -12.827 1.00 51.12 O ATOM 566 CB CYS A 39 5.907 27.772 -13.076 1.00 4.32 C ATOM 567 SG CYS A 39 7.689 27.396 -13.065 1.00 13.33 S ATOM 0 H CYS A 39 5.018 25.714 -14.220 1.00 32.53 H new ATOM 0 HA CYS A 39 5.525 26.417 -11.450 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.575 27.875 -14.109 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.747 28.735 -12.592 1.00 4.32 H new ATOM 695 N ALA A 48 6.250 29.502 -7.991 1.00 25.22 N ATOM 696 CA ALA A 48 6.575 28.269 -7.285 1.00 20.31 C ATOM 697 C ALA A 48 6.522 27.068 -8.223 1.00 62.03 C ATOM 698 O ALA A 48 5.945 27.140 -9.309 1.00 5.43 O ATOM 699 CB ALA A 48 5.627 28.067 -6.112 1.00 11.11 C ATOM 0 HA ALA A 48 7.593 28.355 -6.905 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.881 27.142 -5.594 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.717 28.906 -5.422 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.602 28.007 -6.478 1.00 11.11 H new ATOM 705 N CYS A 49 7.128 25.964 -7.798 1.00 64.13 N ATOM 706 CA CYS A 49 7.150 24.747 -8.601 1.00 15.45 C ATOM 707 C CYS A 49 6.130 23.736 -8.085 1.00 75.41 C ATOM 708 O CYS A 49 6.189 23.313 -6.931 1.00 63.42 O ATOM 709 CB CYS A 49 8.550 24.128 -8.587 1.00 71.42 C ATOM 710 SG CYS A 49 8.646 22.490 -9.376 1.00 55.34 S ATOM 0 H CYS A 49 7.610 25.887 -6.902 1.00 64.13 H new ATOM 0 HA CYS A 49 6.887 25.012 -9.625 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.240 24.804 -9.093 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.887 24.042 -7.554 1.00 71.42 H new ATOM 715 N TRP A 50 5.196 23.354 -8.949 1.00 1.42 N ATOM 716 CA TRP A 50 4.163 22.393 -8.581 1.00 74.15 C ATOM 717 C TRP A 50 4.530 20.990 -9.055 1.00 11.11 C ATOM 718 O TRP A 50 5.061 20.814 -10.152 1.00 1.23 O ATOM 719 CB TRP A 50 2.816 22.808 -9.176 1.00 4.25 C ATOM 720 CG TRP A 50 1.784 21.724 -9.123 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.594 20.728 -10.038 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.798 21.528 -8.103 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.549 19.924 -9.647 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.044 20.393 -8.463 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.479 22.199 -6.919 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.006 19.919 -7.682 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.563 21.727 -6.145 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.296 20.595 -6.529 1.00 20.44 C ATOM 0 H TRP A 50 5.133 23.695 -9.908 1.00 1.42 H new ATOM 0 HA TRP A 50 4.085 22.381 -7.494 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.444 23.681 -8.640 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.963 23.110 -10.213 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.178 20.592 -10.936 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.205 19.110 -10.156 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.038 23.072 -6.615 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.572 19.048 -7.976 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.818 22.238 -5.228 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.105 20.250 -5.902 1.00 20.44 H new ATOM 739 N CYS A 51 4.245 19.995 -8.222 1.00 52.11 N ATOM 740 CA CYS A 51 4.546 18.609 -8.555 1.00 24.11 C ATOM 741 C CYS A 51 3.292 17.744 -8.464 1.00 3.13 C ATOM 742 O CYS A 51 2.506 17.867 -7.525 1.00 42.43 O ATOM 743 CB CYS A 51 5.625 18.061 -7.620 1.00 64.12 C ATOM 744 SG CYS A 51 7.315 18.601 -8.038 1.00 12.42 S ATOM 0 H CYS A 51 3.806 20.124 -7.311 1.00 52.11 H new ATOM 0 HA CYS A 51 4.914 18.579 -9.581 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.398 18.370 -6.600 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.588 16.972 -7.639 1.00 64.12 H new ATOM 749 N VAL A 52 3.111 16.868 -9.448 1.00 54.44 N ATOM 750 CA VAL A 52 1.954 15.980 -9.480 1.00 1.41 C ATOM 751 C VAL A 52 2.299 14.608 -8.911 1.00 35.23 C ATOM 752 O VAL A 52 3.424 14.129 -9.055 1.00 32.43 O ATOM 753 CB VAL A 52 1.416 15.811 -10.912 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.515 15.312 -11.840 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.226 14.863 -10.925 1.00 52.22 C ATOM 0 H VAL A 52 3.751 16.754 -10.234 1.00 54.44 H new ATOM 0 HA VAL A 52 1.183 16.442 -8.863 1.00 1.41 H new ATOM 0 HB VAL A 52 1.081 16.783 -11.273 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.116 15.198 -12.848 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.335 16.031 -11.853 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.882 14.349 -11.484 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.142 14.755 -11.945 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.533 13.889 -10.545 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.567 15.265 -10.294 1.00 52.22 H new ATOM 765 N LYS A 53 1.323 13.979 -8.265 1.00 51.52 N ATOM 766 CA LYS A 53 1.520 12.661 -7.677 1.00 13.22 C ATOM 767 C LYS A 53 2.901 12.551 -7.039 1.00 64.34 C ATOM 768 O LYS A 53 3.597 11.548 -7.210 1.00 33.52 O ATOM 769 CB LYS A 53 1.349 11.573 -8.740 1.00 33.14 C ATOM 770 CG LYS A 53 2.372 11.652 -9.860 1.00 4.22 C ATOM 771 CD LYS A 53 2.483 10.334 -10.608 1.00 55.13 C ATOM 772 CE LYS A 53 3.883 9.749 -10.502 1.00 4.23 C ATOM 773 NZ LYS A 53 4.236 8.937 -11.699 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.387 14.362 -8.136 1.00 51.52 H new ATOM 0 HA LYS A 53 0.768 12.522 -6.900 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.420 10.596 -8.263 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.349 11.647 -9.167 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.091 12.443 -10.555 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.345 11.920 -9.447 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.760 9.624 -10.206 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.230 10.487 -11.657 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.606 10.556 -10.384 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.951 9.128 -9.609 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.896 8.182 -11.424 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.374 8.515 -12.099 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.685 9.547 -12.412 1.00 64.11 H new ATOM 787 N LEU A 54 3.292 13.585 -6.303 1.00 73.42 N ATOM 788 CA LEU A 54 4.590 13.603 -5.638 1.00 32.35 C ATOM 789 C LEU A 54 4.604 12.655 -4.443 1.00 41.42 C ATOM 790 O LEU A 54 3.682 12.634 -3.627 1.00 13.33 O ATOM 791 CB LEU A 54 4.932 15.023 -5.182 1.00 4.33 C ATOM 792 CG LEU A 54 6.421 15.364 -5.105 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.077 15.197 -6.467 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.617 16.780 -4.585 1.00 71.44 C ATOM 0 H LEU A 54 2.729 14.422 -6.152 1.00 73.42 H new ATOM 0 HA LEU A 54 5.341 13.267 -6.353 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.454 15.727 -5.863 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.492 15.183 -4.198 1.00 4.33 H new ATOM 0 HG LEU A 54 6.898 14.674 -4.408 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.136 15.444 -6.393 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.967 14.165 -6.800 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.598 15.863 -7.185 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.682 17.006 -4.537 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.127 17.485 -5.256 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.183 16.865 -3.589 1.00 71.44 H new ATOM 806 N PRO A 55 5.674 11.854 -4.335 1.00 2.22 N ATOM 807 CA PRO A 55 5.835 10.891 -3.241 1.00 52.23 C ATOM 808 C PRO A 55 6.088 11.574 -1.901 1.00 61.32 C ATOM 809 O PRO A 55 6.716 12.631 -1.839 1.00 73.55 O ATOM 810 CB PRO A 55 7.058 10.075 -3.664 1.00 12.32 C ATOM 811 CG PRO A 55 7.830 10.983 -4.558 1.00 4.22 C ATOM 812 CD PRO A 55 6.810 11.827 -5.271 1.00 52.32 C ATOM 0 HA PRO A 55 4.937 10.292 -3.090 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.650 9.773 -2.800 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.765 9.163 -4.184 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.518 11.604 -3.984 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.431 10.414 -5.268 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.188 12.829 -5.473 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.530 11.393 -6.231 1.00 52.32 H new ATOM 820 N LYS A 56 5.596 10.962 -0.829 1.00 71.02 N ATOM 821 CA LYS A 56 5.770 11.508 0.512 1.00 11.21 C ATOM 822 C LYS A 56 7.250 11.645 0.856 1.00 14.11 C ATOM 823 O LYS A 56 7.643 12.539 1.605 1.00 22.21 O ATOM 824 CB LYS A 56 5.076 10.615 1.543 1.00 30.52 C ATOM 825 CG LYS A 56 3.574 10.511 1.343 1.00 75.11 C ATOM 826 CD LYS A 56 2.870 10.090 2.622 1.00 40.13 C ATOM 827 CE LYS A 56 2.697 8.581 2.694 1.00 75.31 C ATOM 828 NZ LYS A 56 1.395 8.144 2.118 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.073 10.087 -0.863 1.00 71.02 H new ATOM 0 HA LYS A 56 5.317 12.499 0.535 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.510 9.616 1.498 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.275 11.004 2.541 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.183 11.472 1.011 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.360 9.790 0.554 1.00 75.11 H new ATOM 0 HD2 LYS A 56 3.443 10.433 3.483 1.00 40.13 H new ATOM 0 HD3 LYS A 56 1.894 10.572 2.676 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.513 8.096 2.158 1.00 75.31 H new ATOM 0 HE3 LYS A 56 2.762 8.257 3.733 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.315 7.109 2.186 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.616 8.587 2.646 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.343 8.430 1.120 1.00 44.22 H new ATOM 842 N SER A 57 8.066 10.753 0.303 1.00 2.13 N ATOM 843 CA SER A 57 9.503 10.773 0.554 1.00 33.33 C ATOM 844 C SER A 57 10.082 12.158 0.285 1.00 62.13 C ATOM 845 O SER A 57 10.993 12.607 0.980 1.00 23.33 O ATOM 846 CB SER A 57 10.209 9.734 -0.321 1.00 1.10 C ATOM 847 OG SER A 57 11.546 10.119 -0.590 1.00 53.21 O ATOM 0 H SER A 57 7.757 10.008 -0.321 1.00 2.13 H new ATOM 0 HA SER A 57 9.667 10.527 1.603 1.00 33.33 H new ATOM 0 HB2 SER A 57 10.200 8.766 0.179 1.00 1.10 H new ATOM 0 HB3 SER A 57 9.666 9.614 -1.258 1.00 1.10 H new ATOM 0 HG SER A 57 11.976 9.439 -1.149 1.00 53.21 H new ATOM 853 N GLU A 58 9.546 12.831 -0.729 1.00 1.11 N ATOM 854 CA GLU A 58 10.011 14.165 -1.090 1.00 12.11 C ATOM 855 C GLU A 58 9.438 15.216 -0.143 1.00 61.31 C ATOM 856 O GLU A 58 8.380 15.033 0.461 1.00 74.24 O ATOM 857 CB GLU A 58 9.616 14.493 -2.532 1.00 23.11 C ATOM 858 CG GLU A 58 10.295 13.609 -3.565 1.00 44.10 C ATOM 859 CD GLU A 58 11.793 13.829 -3.628 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.295 14.706 -2.893 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.465 13.127 -4.411 1.00 73.13 O1- ATOM 0 H GLU A 58 8.790 12.475 -1.314 1.00 1.11 H new ATOM 0 HA GLU A 58 11.098 14.179 -1.006 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.535 14.394 -2.635 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.862 15.534 -2.739 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.095 12.563 -3.331 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.862 13.804 -4.546 1.00 44.10 H new ATOM 868 N PRO A 59 10.151 16.343 -0.010 1.00 2.13 N ATOM 869 CA PRO A 59 9.734 17.445 0.862 1.00 51.42 C ATOM 870 C PRO A 59 8.503 18.172 0.330 1.00 2.41 C ATOM 871 O PRO A 59 8.165 18.054 -0.848 1.00 14.50 O ATOM 872 CB PRO A 59 10.948 18.377 0.861 1.00 51.43 C ATOM 873 CG PRO A 59 11.645 18.090 -0.424 1.00 64.20 C ATOM 874 CD PRO A 59 11.421 16.629 -0.698 1.00 62.41 C ATOM 0 HA PRO A 59 9.450 17.094 1.854 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.645 19.422 0.922 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.597 18.183 1.715 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.245 18.704 -1.231 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.709 18.315 -0.350 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.353 16.427 -1.767 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.235 16.018 -0.309 1.00 62.41 H new ATOM 882 N ILE A 60 7.840 18.922 1.203 1.00 53.33 N ATOM 883 CA ILE A 60 6.649 19.668 0.819 1.00 20.21 C ATOM 884 C ILE A 60 6.510 20.944 1.642 1.00 2.51 C ATOM 885 O ILE A 60 6.901 20.989 2.809 1.00 30.11 O ATOM 886 CB ILE A 60 5.374 18.821 0.989 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.329 18.203 2.388 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.314 17.736 -0.077 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.070 17.409 2.658 1.00 71.21 C ATOM 0 H ILE A 60 8.108 19.029 2.181 1.00 53.33 H new ATOM 0 HA ILE A 60 6.766 19.927 -0.233 1.00 20.21 H new ATOM 0 HB ILE A 60 4.506 19.469 0.870 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.194 17.552 2.517 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.414 18.997 3.130 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.408 17.145 0.056 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.306 18.197 -1.065 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.186 17.088 0.014 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.107 17.000 3.668 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.201 18.060 2.562 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.993 16.593 1.939 1.00 71.21 H new ATOM 901 N LYS A 61 5.951 21.981 1.027 1.00 32.50 N ATOM 902 CA LYS A 61 5.756 23.258 1.703 1.00 54.02 C ATOM 903 C LYS A 61 5.037 23.066 3.034 1.00 22.45 C ATOM 904 O LYS A 61 3.949 22.493 3.085 1.00 4.10 O ATOM 905 CB LYS A 61 4.958 24.213 0.812 1.00 71.21 C ATOM 906 CG LYS A 61 4.640 25.541 1.477 1.00 71.34 C ATOM 907 CD LYS A 61 5.901 26.247 1.945 1.00 5.13 C ATOM 908 CE LYS A 61 5.687 27.748 2.067 1.00 15.45 C ATOM 909 NZ LYS A 61 4.831 28.093 3.235 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.625 21.962 0.061 1.00 32.50 H new ATOM 0 HA LYS A 61 6.737 23.690 1.901 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.521 24.400 -0.102 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.026 23.730 0.519 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.103 26.180 0.776 1.00 71.34 H new ATOM 0 HG3 LYS A 61 3.979 25.374 2.327 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.209 25.843 2.909 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.711 26.050 1.243 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.652 28.246 2.164 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.225 28.124 1.154 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.709 29.125 3.283 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.901 27.639 3.130 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.284 27.757 4.109 1.00 73.54 H new