USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 33 HIS : no HE2:sc= -0.0438 X(o=0.35,f=-0.06) USER MOD Set 1.2: A 44 THR OG1 : rot 24:sc= 0.396 USER MOD Set 2.1: A 16 ASN : amide:sc= 1.12 K(o=2.2,f=-7.1!) USER MOD Set 2.2: A 18 LYS NZ :NH3+ -161:sc= 1.1 (180deg=-0.229) USER MOD Set 3.1: A 9 THR OG1 : rot -130:sc= 1.08 USER MOD Set 3.2: A 26 LYS NZ :NH3+ 158:sc= -1.15 (180deg=-2.37) USER MOD Single : A 1 ALA N :NH3+ 171:sc= 2.28 (180deg=2.19) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -132:sc= 0.501 (180deg=0.156) USER MOD Single : A 12 SER OG : rot 0:sc= 0.126 USER MOD Single : A 17 LYS NZ :NH3+ -149:sc= 0.879! (180deg=0.477) USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= 2.22 (180deg=0.0346) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.123 USER MOD Single : A 35 SER OG : rot 170:sc= -0.0851 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 127:sc= 1.25 (180deg=0.0775) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.071 11.003 -11.812 1.00 0.00 N ATOM 2 CA ALA A 1 -8.202 10.700 -10.901 1.00 0.00 C ATOM 3 C ALA A 1 -7.708 9.932 -9.683 1.00 0.00 C ATOM 4 O ALA A 1 -6.529 9.958 -9.377 1.00 0.00 O ATOM 5 CB ALA A 1 -9.273 9.907 -11.638 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.438 11.389 -12.705 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.443 11.701 -11.365 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.538 10.131 -12.005 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.640 11.638 -10.561 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.098 9.691 -10.959 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.641 10.490 -12.482 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.848 8.972 -12.002 1.00 0.00 H new ATOM 13 N THR A 2 -8.601 9.243 -8.992 1.00 0.00 N ATOM 14 CA THR A 2 -8.208 8.479 -7.817 1.00 0.00 C ATOM 15 C THR A 2 -7.782 7.073 -8.225 1.00 0.00 C ATOM 16 O THR A 2 -8.545 6.348 -8.862 1.00 0.00 O ATOM 17 CB THR A 2 -9.362 8.395 -6.802 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.961 9.689 -6.646 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.862 7.898 -5.451 1.00 0.00 C ATOM 0 H THR A 2 -9.594 9.196 -9.220 1.00 0.00 H new ATOM 0 HA THR A 2 -7.369 8.991 -7.346 1.00 0.00 H new ATOM 0 HB THR A 2 -10.102 7.689 -7.178 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.697 9.633 -6.001 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.696 7.847 -4.751 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.425 6.906 -5.567 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.107 8.585 -5.067 1.00 0.00 H new ATOM 27 N CYS A 3 -6.557 6.701 -7.879 1.00 0.00 N ATOM 28 CA CYS A 3 -6.035 5.393 -8.239 1.00 0.00 C ATOM 29 C CYS A 3 -5.454 4.667 -7.028 1.00 0.00 C ATOM 30 O CYS A 3 -4.721 5.252 -6.228 1.00 0.00 O ATOM 31 CB CYS A 3 -4.971 5.548 -9.329 1.00 0.00 C ATOM 32 SG CYS A 3 -5.589 6.355 -10.839 1.00 0.00 S ATOM 0 H CYS A 3 -5.909 7.286 -7.351 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.859 4.788 -8.617 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.138 6.128 -8.932 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.580 4.564 -9.587 1.00 0.00 H new ATOM 37 N LYS A 4 -5.784 3.385 -6.908 1.00 0.00 N ATOM 38 CA LYS A 4 -5.304 2.554 -5.812 1.00 0.00 C ATOM 39 C LYS A 4 -4.940 1.173 -6.321 1.00 0.00 C ATOM 40 O LYS A 4 -5.664 0.586 -7.122 1.00 0.00 O ATOM 41 CB LYS A 4 -6.364 2.399 -4.721 1.00 0.00 C ATOM 42 CG LYS A 4 -5.876 1.571 -3.539 1.00 0.00 C ATOM 43 CD LYS A 4 -6.984 0.726 -2.933 1.00 0.00 C ATOM 44 CE LYS A 4 -7.442 -0.386 -3.876 1.00 0.00 C ATOM 45 NZ LYS A 4 -6.353 -1.359 -4.185 1.00 0.00 N ATOM 0 H LYS A 4 -6.390 2.895 -7.566 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.428 3.049 -5.393 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.664 3.386 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.251 1.930 -5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.063 0.922 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.469 2.235 -2.776 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.634 0.287 -1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.833 1.364 -2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.282 -0.916 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.804 0.056 -4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.313 -1.520 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.443 -0.976 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.544 -2.259 -3.700 1.00 0.00 H new ATOM 59 N ALA A 5 -3.835 0.659 -5.826 1.00 0.00 N ATOM 60 CA ALA A 5 -3.359 -0.658 -6.192 1.00 0.00 C ATOM 61 C ALA A 5 -2.353 -1.116 -5.162 1.00 0.00 C ATOM 62 O ALA A 5 -1.461 -0.355 -4.790 1.00 0.00 O ATOM 63 CB ALA A 5 -2.733 -0.644 -7.580 1.00 0.00 C ATOM 0 H ALA A 5 -3.239 1.144 -5.156 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.200 -1.351 -6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.383 -1.645 -7.831 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.476 -0.325 -8.311 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.891 0.048 -7.592 1.00 0.00 H new ATOM 69 N GLU A 6 -2.503 -2.338 -4.690 1.00 0.00 N ATOM 70 CA GLU A 6 -1.602 -2.876 -3.700 1.00 0.00 C ATOM 71 C GLU A 6 -0.222 -2.981 -4.314 1.00 0.00 C ATOM 72 O GLU A 6 -0.089 -3.347 -5.483 1.00 0.00 O ATOM 73 CB GLU A 6 -2.076 -4.245 -3.177 1.00 0.00 C ATOM 74 CG GLU A 6 -3.419 -4.212 -2.439 1.00 0.00 C ATOM 75 CD GLU A 6 -4.616 -3.807 -3.298 1.00 0.00 C ATOM 76 OE1 GLU A 6 -4.532 -3.868 -4.540 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.654 -3.415 -2.724 1.00 0.00 O ATOM 0 H GLU A 6 -3.244 -2.976 -4.980 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.578 -2.207 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.155 -4.934 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.317 -4.646 -2.506 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.610 -5.199 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.340 -3.518 -1.602 1.00 0.00 H new ATOM 84 N CYS A 7 0.784 -2.618 -3.537 1.00 0.00 N ATOM 85 CA CYS A 7 2.165 -2.636 -4.009 1.00 0.00 C ATOM 86 C CYS A 7 2.479 -3.968 -4.687 1.00 0.00 C ATOM 87 O CYS A 7 2.325 -5.029 -4.085 1.00 0.00 O ATOM 88 CB CYS A 7 3.131 -2.387 -2.845 1.00 0.00 C ATOM 89 SG CYS A 7 4.864 -2.108 -3.352 1.00 0.00 S ATOM 0 H CYS A 7 0.673 -2.306 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 7 2.291 -1.838 -4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.786 -1.521 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.096 -3.242 -2.170 1.00 0.00 H new ATOM 94 N PRO A 8 2.900 -3.920 -5.967 1.00 0.00 N ATOM 95 CA PRO A 8 3.216 -5.118 -6.759 1.00 0.00 C ATOM 96 C PRO A 8 4.230 -6.017 -6.065 1.00 0.00 C ATOM 97 O PRO A 8 4.159 -7.240 -6.151 1.00 0.00 O ATOM 98 CB PRO A 8 3.800 -4.556 -8.065 1.00 0.00 C ATOM 99 CG PRO A 8 4.066 -3.111 -7.799 1.00 0.00 C ATOM 100 CD PRO A 8 3.075 -2.693 -6.754 1.00 0.00 C ATOM 0 HA PRO A 8 2.336 -5.743 -6.912 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.716 -5.078 -8.341 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.101 -4.680 -8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.088 -2.960 -7.450 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.949 -2.519 -8.707 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.451 -1.871 -6.145 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.137 -2.358 -7.196 1.00 0.00 H new ATOM 108 N THR A 9 5.157 -5.397 -5.361 1.00 0.00 N ATOM 109 CA THR A 9 6.173 -6.121 -4.627 1.00 0.00 C ATOM 110 C THR A 9 5.781 -6.236 -3.159 1.00 0.00 C ATOM 111 O THR A 9 6.584 -5.970 -2.263 1.00 0.00 O ATOM 112 CB THR A 9 7.541 -5.434 -4.769 1.00 0.00 C ATOM 113 OG1 THR A 9 7.359 -4.020 -4.959 1.00 0.00 O ATOM 114 CG2 THR A 9 8.314 -6.009 -5.946 1.00 0.00 C ATOM 0 H THR A 9 5.226 -4.382 -5.283 1.00 0.00 H new ATOM 0 HA THR A 9 6.253 -7.124 -5.046 1.00 0.00 H new ATOM 0 HB THR A 9 8.111 -5.611 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.884 -3.724 -5.732 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.279 -5.508 -6.027 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.471 -7.076 -5.791 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.747 -5.855 -6.864 1.00 0.00 H new ATOM 122 N TRP A 10 4.532 -6.625 -2.931 1.00 0.00 N ATOM 123 CA TRP A 10 3.998 -6.776 -1.589 1.00 0.00 C ATOM 124 C TRP A 10 2.813 -7.735 -1.605 1.00 0.00 C ATOM 125 O TRP A 10 1.917 -7.622 -2.441 1.00 0.00 O ATOM 126 CB TRP A 10 3.548 -5.419 -1.038 1.00 0.00 C ATOM 127 CG TRP A 10 3.216 -5.445 0.422 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.118 -6.009 1.007 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.979 -4.857 1.479 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.166 -5.826 2.370 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.299 -5.117 2.684 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.178 -4.143 1.521 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.785 -4.681 3.918 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.654 -3.712 2.742 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.958 -3.983 3.925 1.00 0.00 C ATOM 0 H TRP A 10 3.865 -6.843 -3.671 1.00 0.00 H new ATOM 0 HA TRP A 10 4.782 -7.178 -0.948 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.337 -4.687 -1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.674 -5.082 -1.595 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.329 -6.523 0.478 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.473 -6.162 3.038 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.724 -3.932 0.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.252 -4.889 4.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.579 -3.156 2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.358 -3.632 4.865 1.00 0.00 H new ATOM 146 N ASP A 11 2.816 -8.674 -0.678 1.00 0.00 N ATOM 147 CA ASP A 11 1.749 -9.661 -0.579 1.00 0.00 C ATOM 148 C ASP A 11 1.519 -10.067 0.869 1.00 0.00 C ATOM 149 O ASP A 11 0.465 -10.606 1.214 1.00 0.00 O ATOM 150 CB ASP A 11 2.091 -10.905 -1.410 1.00 0.00 C ATOM 151 CG ASP A 11 3.404 -11.554 -0.994 1.00 0.00 C ATOM 152 OD1 ASP A 11 3.518 -11.991 0.174 1.00 0.00 O ATOM 153 OD2 ASP A 11 4.323 -11.616 -1.832 1.00 0.00 O ATOM 0 H ASP A 11 3.549 -8.777 0.023 1.00 0.00 H new ATOM 0 HA ASP A 11 0.837 -9.207 -0.967 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.285 -11.633 -1.313 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.146 -10.628 -2.463 1.00 0.00 H new ATOM 158 N SER A 12 2.526 -9.835 1.692 1.00 0.00 N ATOM 159 CA SER A 12 2.486 -10.203 3.095 1.00 0.00 C ATOM 160 C SER A 12 1.653 -9.235 3.937 1.00 0.00 C ATOM 161 O SER A 12 1.094 -8.256 3.432 1.00 0.00 O ATOM 162 CB SER A 12 3.914 -10.280 3.627 1.00 0.00 C ATOM 163 OG SER A 12 4.719 -11.099 2.793 1.00 0.00 O ATOM 0 H SER A 12 3.396 -9.385 1.405 1.00 0.00 H new ATOM 0 HA SER A 12 1.999 -11.175 3.174 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.341 -9.279 3.682 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.908 -10.680 4.641 1.00 0.00 H new ATOM 0 HG SER A 12 4.179 -11.441 2.050 1.00 0.00 H new ATOM 169 N VAL A 13 1.581 -9.532 5.228 1.00 0.00 N ATOM 170 CA VAL A 13 0.830 -8.726 6.177 1.00 0.00 C ATOM 171 C VAL A 13 1.614 -7.480 6.583 1.00 0.00 C ATOM 172 O VAL A 13 2.797 -7.558 6.915 1.00 0.00 O ATOM 173 CB VAL A 13 0.486 -9.555 7.438 1.00 0.00 C ATOM 174 CG1 VAL A 13 -0.270 -8.722 8.462 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.315 -10.791 7.060 1.00 0.00 C ATOM 0 H VAL A 13 2.043 -10.340 5.646 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.093 -8.413 5.688 1.00 0.00 H new ATOM 0 HB VAL A 13 1.424 -9.871 7.895 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.496 -9.335 9.335 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.343 -7.873 8.764 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.200 -8.361 8.022 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.548 -11.362 7.959 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.241 -10.489 6.571 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.270 -11.409 6.379 1.00 0.00 H new ATOM 185 N CYS A 14 0.942 -6.338 6.548 1.00 0.00 N ATOM 186 CA CYS A 14 1.547 -5.063 6.911 1.00 0.00 C ATOM 187 C CYS A 14 1.912 -5.033 8.389 1.00 0.00 C ATOM 188 O CYS A 14 1.097 -5.376 9.247 1.00 0.00 O ATOM 189 CB CYS A 14 0.575 -3.921 6.620 1.00 0.00 C ATOM 190 SG CYS A 14 1.202 -2.652 5.475 1.00 0.00 S ATOM 0 H CYS A 14 -0.036 -6.268 6.268 1.00 0.00 H new ATOM 0 HA CYS A 14 2.454 -4.943 6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.342 -4.341 6.207 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.310 -3.440 7.562 1.00 0.00 H new ATOM 195 N ILE A 15 3.131 -4.606 8.677 1.00 0.00 N ATOM 196 CA ILE A 15 3.607 -4.512 10.050 1.00 0.00 C ATOM 197 C ILE A 15 3.477 -3.071 10.541 1.00 0.00 C ATOM 198 O ILE A 15 3.321 -2.809 11.733 1.00 0.00 O ATOM 199 CB ILE A 15 5.079 -4.971 10.163 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.249 -6.362 9.541 1.00 0.00 C ATOM 201 CG2 ILE A 15 5.531 -4.981 11.619 1.00 0.00 C ATOM 202 CD1 ILE A 15 6.684 -6.847 9.511 1.00 0.00 C ATOM 0 H ILE A 15 3.813 -4.317 7.975 1.00 0.00 H new ATOM 0 HA ILE A 15 2.997 -5.169 10.670 1.00 0.00 H new ATOM 0 HB ILE A 15 5.703 -4.264 9.617 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.645 -7.076 10.101 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.860 -6.345 8.523 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.570 -5.307 11.675 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.443 -3.977 12.034 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.904 -5.666 12.190 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.724 -7.837 9.057 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.290 -6.155 8.926 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.072 -6.898 10.528 1.00 0.00 H new ATOM 214 N ASN A 16 3.540 -2.139 9.598 1.00 0.00 N ATOM 215 CA ASN A 16 3.432 -0.719 9.899 1.00 0.00 C ATOM 216 C ASN A 16 3.218 0.048 8.599 1.00 0.00 C ATOM 217 O ASN A 16 3.475 -0.488 7.521 1.00 0.00 O ATOM 218 CB ASN A 16 4.698 -0.238 10.627 1.00 0.00 C ATOM 219 CG ASN A 16 4.563 1.158 11.207 1.00 0.00 C ATOM 220 OD1 ASN A 16 4.841 2.158 10.540 1.00 0.00 O ATOM 221 ND2 ASN A 16 4.130 1.236 12.456 1.00 0.00 N ATOM 0 H ASN A 16 3.667 -2.346 8.607 1.00 0.00 H new ATOM 0 HA ASN A 16 2.582 -0.540 10.557 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.934 -0.936 11.430 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.537 -0.256 9.932 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.016 2.147 12.900 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.911 0.385 12.974 1.00 0.00 H new ATOM 228 N LYS A 17 2.728 1.279 8.691 1.00 0.00 N ATOM 229 CA LYS A 17 2.466 2.087 7.503 1.00 0.00 C ATOM 230 C LYS A 17 3.754 2.394 6.737 1.00 0.00 C ATOM 231 O LYS A 17 3.747 2.422 5.509 1.00 0.00 O ATOM 232 CB LYS A 17 1.762 3.396 7.878 1.00 0.00 C ATOM 233 CG LYS A 17 1.157 4.124 6.682 1.00 0.00 C ATOM 234 CD LYS A 17 0.585 5.478 7.073 1.00 0.00 C ATOM 235 CE LYS A 17 -0.204 6.112 5.933 1.00 0.00 C ATOM 236 NZ LYS A 17 0.616 6.290 4.704 1.00 0.00 N ATOM 0 H LYS A 17 2.504 1.740 9.573 1.00 0.00 H new ATOM 0 HA LYS A 17 1.812 1.504 6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.974 3.182 8.600 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.476 4.055 8.372 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.920 4.260 5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.370 3.510 6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.063 5.361 7.942 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.396 6.144 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.068 5.489 5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.586 7.081 6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.284 7.127 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.614 6.420 4.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.524 5.448 4.101 1.00 0.00 H new ATOM 250 N LYS A 18 4.851 2.630 7.466 1.00 0.00 N ATOM 251 CA LYS A 18 6.143 2.947 6.839 1.00 0.00 C ATOM 252 C LYS A 18 6.525 1.924 5.756 1.00 0.00 C ATOM 253 O LYS A 18 6.730 2.313 4.607 1.00 0.00 O ATOM 254 CB LYS A 18 7.253 3.072 7.890 1.00 0.00 C ATOM 255 CG LYS A 18 7.099 4.286 8.794 1.00 0.00 C ATOM 256 CD LYS A 18 8.282 4.437 9.740 1.00 0.00 C ATOM 257 CE LYS A 18 8.331 3.316 10.766 1.00 0.00 C ATOM 258 NZ LYS A 18 7.156 3.348 11.680 1.00 0.00 N ATOM 0 H LYS A 18 4.872 2.608 8.486 1.00 0.00 H new ATOM 0 HA LYS A 18 6.030 3.913 6.347 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.265 2.171 8.504 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.217 3.126 7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.004 5.184 8.184 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.180 4.195 9.373 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.208 4.445 9.165 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.217 5.397 10.253 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.365 2.355 10.252 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.248 3.398 11.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.369 2.801 12.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.945 4.333 11.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.332 2.933 11.201 1.00 0.00 H new ATOM 272 N PRO A 19 6.618 0.609 6.086 1.00 0.00 N ATOM 273 CA PRO A 19 6.955 -0.432 5.099 1.00 0.00 C ATOM 274 C PRO A 19 6.116 -0.310 3.829 1.00 0.00 C ATOM 275 O PRO A 19 6.628 -0.415 2.710 1.00 0.00 O ATOM 276 CB PRO A 19 6.593 -1.724 5.834 1.00 0.00 C ATOM 277 CG PRO A 19 6.840 -1.406 7.261 1.00 0.00 C ATOM 278 CD PRO A 19 6.407 0.024 7.427 1.00 0.00 C ATOM 0 HA PRO A 19 7.993 -0.372 4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.554 -2.004 5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.208 -2.559 5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.273 -2.068 7.916 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.892 -1.531 7.516 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.364 0.094 7.735 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.999 0.537 8.186 1.00 0.00 H new ATOM 286 N CYS A 20 4.823 -0.079 4.023 1.00 0.00 N ATOM 287 CA CYS A 20 3.892 0.067 2.917 1.00 0.00 C ATOM 288 C CYS A 20 4.230 1.301 2.083 1.00 0.00 C ATOM 289 O CYS A 20 4.365 1.216 0.862 1.00 0.00 O ATOM 290 CB CYS A 20 2.459 0.165 3.447 1.00 0.00 C ATOM 291 SG CYS A 20 1.192 0.281 2.147 1.00 0.00 S ATOM 0 H CYS A 20 4.396 0.011 4.945 1.00 0.00 H new ATOM 0 HA CYS A 20 3.976 -0.812 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.251 -0.709 4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.381 1.039 4.094 1.00 0.00 H new ATOM 296 N VAL A 21 4.387 2.442 2.751 1.00 0.00 N ATOM 297 CA VAL A 21 4.721 3.688 2.071 1.00 0.00 C ATOM 298 C VAL A 21 5.994 3.526 1.251 1.00 0.00 C ATOM 299 O VAL A 21 6.042 3.942 0.100 1.00 0.00 O ATOM 300 CB VAL A 21 4.899 4.858 3.065 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.261 6.144 2.335 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.639 5.056 3.890 1.00 0.00 C ATOM 0 H VAL A 21 4.288 2.528 3.763 1.00 0.00 H new ATOM 0 HA VAL A 21 3.886 3.924 1.411 1.00 0.00 H new ATOM 0 HB VAL A 21 5.719 4.605 3.737 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.380 6.951 3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.195 6.003 1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.467 6.400 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.785 5.884 4.584 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.802 5.280 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.425 4.146 4.451 1.00 0.00 H new ATOM 312 N ALA A 22 7.009 2.901 1.841 1.00 0.00 N ATOM 313 CA ALA A 22 8.275 2.670 1.150 1.00 0.00 C ATOM 314 C ALA A 22 8.045 1.848 -0.116 1.00 0.00 C ATOM 315 O ALA A 22 8.578 2.162 -1.191 1.00 0.00 O ATOM 316 CB ALA A 22 9.262 1.968 2.071 1.00 0.00 C ATOM 0 H ALA A 22 6.980 2.545 2.796 1.00 0.00 H new ATOM 0 HA ALA A 22 8.697 3.634 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.200 1.803 1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.445 2.588 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.849 1.009 2.384 1.00 0.00 H new ATOM 322 N CYS A 23 7.224 0.811 0.015 1.00 0.00 N ATOM 323 CA CYS A 23 6.886 -0.049 -1.108 1.00 0.00 C ATOM 324 C CYS A 23 6.219 0.786 -2.194 1.00 0.00 C ATOM 325 O CYS A 23 6.574 0.701 -3.373 1.00 0.00 O ATOM 326 CB CYS A 23 5.945 -1.172 -0.650 1.00 0.00 C ATOM 327 SG CYS A 23 5.950 -2.649 -1.723 1.00 0.00 S ATOM 0 H CYS A 23 6.779 0.547 0.894 1.00 0.00 H new ATOM 0 HA CYS A 23 7.794 -0.502 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.223 -1.472 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.929 -0.779 -0.598 1.00 0.00 H new ATOM 332 N CYS A 24 5.265 1.603 -1.769 1.00 0.00 N ATOM 333 CA CYS A 24 4.525 2.483 -2.660 1.00 0.00 C ATOM 334 C CYS A 24 5.427 3.560 -3.260 1.00 0.00 C ATOM 335 O CYS A 24 5.211 3.996 -4.388 1.00 0.00 O ATOM 336 CB CYS A 24 3.365 3.123 -1.900 1.00 0.00 C ATOM 337 SG CYS A 24 2.169 1.918 -1.244 1.00 0.00 S ATOM 0 H CYS A 24 4.982 1.674 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 24 4.135 1.886 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.764 3.712 -1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.845 3.814 -2.563 1.00 0.00 H new ATOM 342 N LYS A 25 6.436 3.990 -2.505 1.00 0.00 N ATOM 343 CA LYS A 25 7.361 5.012 -2.981 1.00 0.00 C ATOM 344 C LYS A 25 8.097 4.519 -4.214 1.00 0.00 C ATOM 345 O LYS A 25 8.115 5.192 -5.243 1.00 0.00 O ATOM 346 CB LYS A 25 8.380 5.401 -1.900 1.00 0.00 C ATOM 347 CG LYS A 25 7.810 6.201 -0.732 1.00 0.00 C ATOM 348 CD LYS A 25 7.235 7.541 -1.173 1.00 0.00 C ATOM 349 CE LYS A 25 5.777 7.419 -1.586 1.00 0.00 C ATOM 350 NZ LYS A 25 5.248 8.692 -2.138 1.00 0.00 N ATOM 0 H LYS A 25 6.632 3.647 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 25 6.773 5.895 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.837 4.492 -1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.176 5.983 -2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.031 5.618 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.594 6.370 0.006 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.324 8.261 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.818 7.930 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.676 6.631 -2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.180 7.121 -0.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.458 9.024 -1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.002 9.408 -2.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.913 8.536 -3.110 1.00 0.00 H new ATOM 364 N LYS A 26 8.694 3.335 -4.109 1.00 0.00 N ATOM 365 CA LYS A 26 9.425 2.763 -5.235 1.00 0.00 C ATOM 366 C LYS A 26 8.460 2.365 -6.353 1.00 0.00 C ATOM 367 O LYS A 26 8.831 2.333 -7.525 1.00 0.00 O ATOM 368 CB LYS A 26 10.285 1.571 -4.790 1.00 0.00 C ATOM 369 CG LYS A 26 9.509 0.295 -4.506 1.00 0.00 C ATOM 370 CD LYS A 26 10.422 -0.790 -3.956 1.00 0.00 C ATOM 371 CE LYS A 26 9.766 -2.160 -4.010 1.00 0.00 C ATOM 372 NZ LYS A 26 8.461 -2.187 -3.300 1.00 0.00 N ATOM 0 H LYS A 26 8.687 2.759 -3.267 1.00 0.00 H new ATOM 0 HA LYS A 26 10.100 3.524 -5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 26 11.024 1.365 -5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.834 1.853 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.713 0.501 -3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.032 -0.056 -5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.350 -0.808 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.687 -0.554 -2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.617 -2.449 -5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.434 -2.898 -3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.888 -2.978 -3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.623 -2.310 -2.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.958 -1.292 -3.465 1.00 0.00 H new ATOM 386 N ALA A 27 7.213 2.081 -5.980 1.00 0.00 N ATOM 387 CA ALA A 27 6.184 1.708 -6.946 1.00 0.00 C ATOM 388 C ALA A 27 5.641 2.942 -7.670 1.00 0.00 C ATOM 389 O ALA A 27 4.808 2.830 -8.575 1.00 0.00 O ATOM 390 CB ALA A 27 5.058 0.953 -6.256 1.00 0.00 C ATOM 0 H ALA A 27 6.891 2.103 -5.012 1.00 0.00 H new ATOM 0 HA ALA A 27 6.636 1.053 -7.690 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.299 0.682 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.455 0.049 -5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.612 1.586 -5.489 1.00 0.00 H new ATOM 396 N LYS A 28 6.131 4.114 -7.262 1.00 0.00 N ATOM 397 CA LYS A 28 5.736 5.393 -7.848 1.00 0.00 C ATOM 398 C LYS A 28 4.279 5.741 -7.517 1.00 0.00 C ATOM 399 O LYS A 28 3.458 5.991 -8.406 1.00 0.00 O ATOM 400 CB LYS A 28 5.977 5.384 -9.365 1.00 0.00 C ATOM 401 CG LYS A 28 6.010 6.767 -9.998 1.00 0.00 C ATOM 402 CD LYS A 28 6.501 6.705 -11.436 1.00 0.00 C ATOM 403 CE LYS A 28 7.925 6.173 -11.514 1.00 0.00 C ATOM 404 NZ LYS A 28 8.406 6.066 -12.919 1.00 0.00 N ATOM 0 H LYS A 28 6.816 4.201 -6.512 1.00 0.00 H new ATOM 0 HA LYS A 28 6.358 6.172 -7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.922 4.881 -9.569 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.193 4.796 -9.843 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.013 7.206 -9.971 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.661 7.420 -9.417 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.840 6.066 -12.021 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.458 7.699 -11.880 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.589 6.831 -10.953 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.972 5.193 -11.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.379 5.700 -12.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.789 5.418 -13.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.386 7.005 -13.365 1.00 0.00 H new ATOM 418 N PHE A 29 3.978 5.770 -6.223 1.00 0.00 N ATOM 419 CA PHE A 29 2.645 6.108 -5.730 1.00 0.00 C ATOM 420 C PHE A 29 2.748 7.262 -4.735 1.00 0.00 C ATOM 421 O PHE A 29 3.799 7.460 -4.120 1.00 0.00 O ATOM 422 CB PHE A 29 1.967 4.903 -5.064 1.00 0.00 C ATOM 423 CG PHE A 29 1.396 3.903 -6.035 1.00 0.00 C ATOM 424 CD1 PHE A 29 2.221 3.052 -6.749 1.00 0.00 C ATOM 425 CD2 PHE A 29 0.025 3.815 -6.228 1.00 0.00 C ATOM 426 CE1 PHE A 29 1.694 2.132 -7.635 1.00 0.00 C ATOM 427 CE2 PHE A 29 -0.508 2.898 -7.114 1.00 0.00 C ATOM 428 CZ PHE A 29 0.328 2.055 -7.818 1.00 0.00 C ATOM 0 H PHE A 29 4.650 5.560 -5.485 1.00 0.00 H new ATOM 0 HA PHE A 29 2.033 6.405 -6.581 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.692 4.399 -4.425 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.167 5.262 -4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.291 3.108 -6.612 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.634 4.471 -5.679 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.351 1.473 -8.184 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.577 2.841 -7.255 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.086 1.337 -8.510 1.00 0.00 H new ATOM 438 N SER A 30 1.673 8.029 -4.591 1.00 0.00 N ATOM 439 CA SER A 30 1.659 9.171 -3.682 1.00 0.00 C ATOM 440 C SER A 30 1.859 8.731 -2.233 1.00 0.00 C ATOM 441 O SER A 30 2.724 9.260 -1.533 1.00 0.00 O ATOM 442 CB SER A 30 0.345 9.940 -3.828 1.00 0.00 C ATOM 443 OG SER A 30 0.122 10.299 -5.182 1.00 0.00 O ATOM 0 H SER A 30 0.798 7.881 -5.093 1.00 0.00 H new ATOM 0 HA SER A 30 2.488 9.826 -3.948 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.482 9.328 -3.468 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.372 10.836 -3.209 1.00 0.00 H new ATOM 0 HG SER A 30 -0.724 10.788 -5.256 1.00 0.00 H new ATOM 449 N ASP A 31 1.075 7.757 -1.797 1.00 0.00 N ATOM 450 CA ASP A 31 1.176 7.243 -0.434 1.00 0.00 C ATOM 451 C ASP A 31 0.536 5.867 -0.333 1.00 0.00 C ATOM 452 O ASP A 31 -0.404 5.559 -1.064 1.00 0.00 O ATOM 453 CB ASP A 31 0.515 8.195 0.568 1.00 0.00 C ATOM 454 CG ASP A 31 0.601 7.676 1.991 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.722 7.366 2.447 1.00 0.00 O ATOM 456 OD2 ASP A 31 -0.448 7.557 2.660 1.00 0.00 O ATOM 0 H ASP A 31 0.360 7.304 -2.366 1.00 0.00 H new ATOM 0 HA ASP A 31 2.235 7.164 -0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.994 9.172 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.531 8.337 0.297 1.00 0.00 H new ATOM 461 N GLY A 32 1.051 5.049 0.569 1.00 0.00 N ATOM 462 CA GLY A 32 0.522 3.717 0.756 1.00 0.00 C ATOM 463 C GLY A 32 -0.119 3.548 2.112 1.00 0.00 C ATOM 464 O GLY A 32 0.346 4.111 3.107 1.00 0.00 O ATOM 0 H GLY A 32 1.833 5.287 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.213 3.506 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.325 2.989 0.641 1.00 0.00 H new ATOM 468 N HIS A 33 -1.187 2.776 2.157 1.00 0.00 N ATOM 469 CA HIS A 33 -1.896 2.535 3.397 1.00 0.00 C ATOM 470 C HIS A 33 -2.255 1.066 3.534 1.00 0.00 C ATOM 471 O HIS A 33 -2.821 0.458 2.625 1.00 0.00 O ATOM 472 CB HIS A 33 -3.152 3.411 3.476 1.00 0.00 C ATOM 473 CG HIS A 33 -4.144 3.180 2.369 1.00 0.00 C ATOM 474 ND1 HIS A 33 -5.194 2.292 2.475 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.227 3.706 1.122 1.00 0.00 C ATOM 476 CE1 HIS A 33 -5.876 2.285 1.346 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.314 3.133 0.511 1.00 0.00 N ATOM 0 H HIS A 33 -1.584 2.303 1.345 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.240 2.801 4.225 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.645 3.232 4.432 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.850 4.458 3.464 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -5.409 1.729 3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.562 4.439 0.690 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.750 1.684 1.141 1.00 0.00 H new ATOM 485 N CYS A 34 -1.915 0.507 4.674 1.00 0.00 N ATOM 486 CA CYS A 34 -2.187 -0.893 4.953 1.00 0.00 C ATOM 487 C CYS A 34 -3.684 -1.117 5.139 1.00 0.00 C ATOM 488 O CYS A 34 -4.334 -0.412 5.912 1.00 0.00 O ATOM 489 CB CYS A 34 -1.430 -1.330 6.206 1.00 0.00 C ATOM 490 SG CYS A 34 0.353 -0.944 6.172 1.00 0.00 S ATOM 0 H CYS A 34 -1.445 1.003 5.432 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.850 -1.491 4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.879 -0.848 7.075 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.556 -2.405 6.337 1.00 0.00 H new ATOM 495 N SER A 35 -4.231 -2.091 4.425 1.00 0.00 N ATOM 496 CA SER A 35 -5.650 -2.395 4.519 1.00 0.00 C ATOM 497 C SER A 35 -5.960 -3.141 5.816 1.00 0.00 C ATOM 498 O SER A 35 -5.061 -3.676 6.468 1.00 0.00 O ATOM 499 CB SER A 35 -6.106 -3.218 3.314 1.00 0.00 C ATOM 500 OG SER A 35 -5.269 -4.341 3.115 1.00 0.00 O ATOM 0 H SER A 35 -3.713 -2.683 3.775 1.00 0.00 H new ATOM 0 HA SER A 35 -6.197 -1.452 4.524 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.134 -3.549 3.464 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.100 -2.594 2.421 1.00 0.00 H new ATOM 0 HG SER A 35 -5.671 -4.934 2.446 1.00 0.00 H new ATOM 506 N LYS A 36 -7.229 -3.171 6.189 1.00 0.00 N ATOM 507 CA LYS A 36 -7.650 -3.851 7.405 1.00 0.00 C ATOM 508 C LYS A 36 -7.979 -5.317 7.127 1.00 0.00 C ATOM 509 O LYS A 36 -7.759 -6.178 7.972 1.00 0.00 O ATOM 510 CB LYS A 36 -8.869 -3.148 8.013 1.00 0.00 C ATOM 511 CG LYS A 36 -9.443 -3.869 9.223 1.00 0.00 C ATOM 512 CD LYS A 36 -10.614 -3.114 9.837 1.00 0.00 C ATOM 513 CE LYS A 36 -11.817 -3.080 8.905 1.00 0.00 C ATOM 514 NZ LYS A 36 -12.979 -2.384 9.525 1.00 0.00 N ATOM 0 H LYS A 36 -7.987 -2.732 5.667 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.824 -3.813 8.116 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.588 -2.136 8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.644 -3.058 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.769 -4.867 8.929 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.662 -3.997 9.972 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.897 -3.585 10.778 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.307 -2.095 10.071 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.544 -2.576 7.978 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -12.102 -4.099 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.778 -2.382 8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -13.256 -2.879 10.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.716 -1.404 9.753 1.00 0.00 H new ATOM 528 N ILE A 37 -8.528 -5.572 5.943 1.00 0.00 N ATOM 529 CA ILE A 37 -8.933 -6.917 5.531 1.00 0.00 C ATOM 530 C ILE A 37 -7.809 -7.947 5.669 1.00 0.00 C ATOM 531 O ILE A 37 -7.972 -8.960 6.343 1.00 0.00 O ATOM 532 CB ILE A 37 -9.423 -6.913 4.069 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.571 -5.916 3.892 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.857 -8.310 3.642 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.020 -5.758 2.453 1.00 0.00 C ATOM 0 H ILE A 37 -8.706 -4.854 5.241 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.741 -7.207 6.203 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.595 -6.604 3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.419 -6.240 4.495 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.260 -4.944 4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.199 -8.284 2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.014 -8.995 3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.669 -8.651 4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.836 -5.037 2.403 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.185 -5.404 1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.362 -6.720 2.071 1.00 0.00 H new ATOM 547 N LEU A 38 -6.678 -7.700 5.020 1.00 0.00 N ATOM 548 CA LEU A 38 -5.563 -8.640 5.080 1.00 0.00 C ATOM 549 C LEU A 38 -4.242 -7.905 5.238 1.00 0.00 C ATOM 550 O LEU A 38 -3.171 -8.441 4.959 1.00 0.00 O ATOM 551 CB LEU A 38 -5.525 -9.485 3.812 1.00 0.00 C ATOM 552 CG LEU A 38 -4.635 -10.720 3.903 1.00 0.00 C ATOM 553 CD1 LEU A 38 -5.189 -11.709 4.918 1.00 0.00 C ATOM 554 CD2 LEU A 38 -4.480 -11.375 2.541 1.00 0.00 C ATOM 0 H LEU A 38 -6.508 -6.869 4.453 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.710 -9.285 5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.540 -9.801 3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.179 -8.863 2.986 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.648 -10.403 4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.539 -12.583 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.236 -11.236 5.899 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.190 -12.018 4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.841 -12.254 2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.459 -11.675 2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.028 -10.667 1.846 1.00 0.00 H new ATOM 566 N ARG A 39 -4.343 -6.672 5.687 1.00 0.00 N ATOM 567 CA ARG A 39 -3.183 -5.814 5.900 1.00 0.00 C ATOM 568 C ARG A 39 -2.333 -5.670 4.641 1.00 0.00 C ATOM 569 O ARG A 39 -1.132 -5.429 4.723 1.00 0.00 O ATOM 570 CB ARG A 39 -2.330 -6.326 7.062 1.00 0.00 C ATOM 571 CG ARG A 39 -2.648 -5.666 8.394 1.00 0.00 C ATOM 572 CD ARG A 39 -4.084 -5.925 8.830 1.00 0.00 C ATOM 573 NE ARG A 39 -4.411 -5.246 10.087 1.00 0.00 N ATOM 574 CZ ARG A 39 -4.553 -3.923 10.216 1.00 0.00 C ATOM 575 NH1 ARG A 39 -4.518 -3.132 9.147 1.00 0.00 N ATOM 576 NH2 ARG A 39 -4.770 -3.395 11.417 1.00 0.00 N ATOM 0 H ARG A 39 -5.233 -6.229 5.917 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.564 -4.825 6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.472 -7.403 7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.278 -6.162 6.828 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.965 -6.040 9.156 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.481 -4.592 8.315 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.766 -5.588 8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.239 -6.998 8.947 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.539 -5.822 10.919 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.382 -3.534 8.219 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.627 -2.124 9.255 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.828 -3.999 12.237 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.879 -2.386 11.518 1.00 0.00 H new ATOM 590 N ARG A 40 -2.959 -5.784 3.478 1.00 0.00 N ATOM 591 CA ARG A 40 -2.239 -5.622 2.225 1.00 0.00 C ATOM 592 C ARG A 40 -1.875 -4.155 2.042 1.00 0.00 C ATOM 593 O ARG A 40 -2.639 -3.271 2.438 1.00 0.00 O ATOM 594 CB ARG A 40 -3.067 -6.115 1.037 1.00 0.00 C ATOM 595 CG ARG A 40 -3.200 -7.625 0.979 1.00 0.00 C ATOM 596 CD ARG A 40 -3.849 -8.082 -0.319 1.00 0.00 C ATOM 597 NE ARG A 40 -3.858 -9.541 -0.439 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.757 -10.288 -0.595 1.00 0.00 C ATOM 599 NH1 ARG A 40 -1.574 -9.712 -0.778 1.00 0.00 N ATOM 600 NH2 ARG A 40 -2.846 -11.613 -0.600 1.00 0.00 N ATOM 0 H ARG A 40 -3.954 -5.986 3.377 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.332 -6.225 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.062 -5.672 1.088 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.608 -5.763 0.113 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.215 -8.081 1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.794 -7.971 1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.872 -7.707 -0.366 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.313 -7.651 -1.165 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.759 -10.018 -0.401 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.500 -8.695 -0.800 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.740 -10.287 -0.896 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.754 -12.064 -0.485 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.007 -12.180 -0.719 1.00 0.00 H new ATOM 614 N CYS A 41 -0.710 -3.901 1.473 1.00 0.00 N ATOM 615 CA CYS A 41 -0.247 -2.538 1.261 1.00 0.00 C ATOM 616 C CYS A 41 -0.952 -1.890 0.075 1.00 0.00 C ATOM 617 O CYS A 41 -0.546 -2.071 -1.071 1.00 0.00 O ATOM 618 CB CYS A 41 1.263 -2.526 1.031 1.00 0.00 C ATOM 619 SG CYS A 41 1.940 -0.880 0.663 1.00 0.00 S ATOM 0 H CYS A 41 -0.065 -4.621 1.148 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.485 -1.962 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.759 -2.922 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.500 -3.198 0.206 1.00 0.00 H new ATOM 624 N LEU A 42 -2.000 -1.127 0.354 1.00 0.00 N ATOM 625 CA LEU A 42 -2.740 -0.442 -0.695 1.00 0.00 C ATOM 626 C LEU A 42 -2.061 0.875 -1.031 1.00 0.00 C ATOM 627 O LEU A 42 -2.018 1.780 -0.200 1.00 0.00 O ATOM 628 CB LEU A 42 -4.185 -0.171 -0.252 1.00 0.00 C ATOM 629 CG LEU A 42 -5.185 -1.316 -0.458 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.736 -2.574 0.261 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.566 -0.908 0.028 1.00 0.00 C ATOM 0 H LEU A 42 -2.356 -0.967 1.296 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.756 -1.082 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.175 0.089 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.550 0.703 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.230 -1.529 -1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.465 -3.367 0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.766 -2.887 -0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.654 -2.373 1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.264 -1.731 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.521 -0.664 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.906 -0.036 -0.531 1.00 0.00 H new ATOM 643 N CYS A 43 -1.552 0.993 -2.243 1.00 0.00 N ATOM 644 CA CYS A 43 -0.898 2.214 -2.661 1.00 0.00 C ATOM 645 C CYS A 43 -1.908 3.117 -3.345 1.00 0.00 C ATOM 646 O CYS A 43 -2.691 2.662 -4.181 1.00 0.00 O ATOM 647 CB CYS A 43 0.269 1.910 -3.600 1.00 0.00 C ATOM 648 SG CYS A 43 1.571 0.867 -2.873 1.00 0.00 S ATOM 0 H CYS A 43 -1.580 0.260 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.498 2.721 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.118 1.417 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.713 2.851 -3.923 1.00 0.00 H new ATOM 653 N THR A 44 -1.908 4.383 -2.978 1.00 0.00 N ATOM 654 CA THR A 44 -2.841 5.333 -3.548 1.00 0.00 C ATOM 655 C THR A 44 -2.129 6.522 -4.178 1.00 0.00 C ATOM 656 O THR A 44 -1.147 7.040 -3.639 1.00 0.00 O ATOM 657 CB THR A 44 -3.842 5.836 -2.490 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.232 5.832 -1.190 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.092 4.973 -2.469 1.00 0.00 C ATOM 0 H THR A 44 -1.271 4.778 -2.286 1.00 0.00 H new ATOM 0 HA THR A 44 -3.384 4.803 -4.330 1.00 0.00 H new ATOM 0 HB THR A 44 -4.127 6.854 -2.754 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.258 5.892 -1.285 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.782 5.350 -1.714 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.572 5.004 -3.447 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.820 3.945 -2.231 1.00 0.00 H new ATOM 667 N LYS A 45 -2.649 6.949 -5.315 1.00 0.00 N ATOM 668 CA LYS A 45 -2.121 8.088 -6.045 1.00 0.00 C ATOM 669 C LYS A 45 -3.183 8.580 -7.013 1.00 0.00 C ATOM 670 O LYS A 45 -4.371 8.321 -6.810 1.00 0.00 O ATOM 671 CB LYS A 45 -0.829 7.730 -6.793 1.00 0.00 C ATOM 672 CG LYS A 45 -0.986 6.680 -7.881 1.00 0.00 C ATOM 673 CD LYS A 45 0.336 6.448 -8.591 1.00 0.00 C ATOM 674 CE LYS A 45 0.238 5.355 -9.640 1.00 0.00 C ATOM 675 NZ LYS A 45 1.577 4.997 -10.182 1.00 0.00 N ATOM 0 H LYS A 45 -3.455 6.512 -5.761 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.869 8.878 -5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.423 8.637 -7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.095 7.375 -6.070 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.340 5.746 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.740 7.002 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.661 7.375 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.098 6.180 -7.859 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.227 4.471 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.408 5.686 -10.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.720 3.970 -10.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.634 5.279 -11.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.314 5.491 -9.640 1.00 0.00 H new ATOM 689 N GLU A 46 -2.771 9.256 -8.069 1.00 0.00 N ATOM 690 CA GLU A 46 -3.719 9.736 -9.047 1.00 0.00 C ATOM 691 C GLU A 46 -3.262 9.319 -10.442 1.00 0.00 C ATOM 692 O GLU A 46 -2.059 9.273 -10.719 1.00 0.00 O ATOM 693 CB GLU A 46 -3.896 11.261 -8.927 1.00 0.00 C ATOM 694 CG GLU A 46 -2.990 12.095 -9.818 1.00 0.00 C ATOM 695 CD GLU A 46 -3.733 12.618 -11.034 1.00 0.00 C ATOM 696 OE1 GLU A 46 -4.959 12.363 -11.139 1.00 0.00 O ATOM 697 OE2 GLU A 46 -3.105 13.289 -11.874 1.00 0.00 O ATOM 0 H GLU A 46 -1.796 9.482 -8.267 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.696 9.289 -8.862 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.932 11.509 -9.158 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.723 11.549 -7.890 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.588 12.933 -9.248 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.141 11.493 -10.141 1.00 0.00 H new ATOM 704 N CYS A 47 -4.218 8.985 -11.297 1.00 0.00 N ATOM 705 CA CYS A 47 -3.925 8.552 -12.654 1.00 0.00 C ATOM 706 C CYS A 47 -5.207 8.529 -13.477 1.00 0.00 C ATOM 707 O CYS A 47 -5.138 8.252 -14.689 1.00 0.00 O ATOM 708 CB CYS A 47 -3.244 7.172 -12.667 1.00 0.00 C ATOM 709 SG CYS A 47 -4.316 5.733 -12.293 1.00 0.00 S ATOM 710 OXT CYS A 47 -6.281 8.817 -12.894 1.00 0.00 O ATOM 0 H CYS A 47 -5.212 9.006 -11.071 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.230 9.263 -13.099 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.798 7.020 -13.650 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.427 7.187 -11.945 1.00 0.00 H new TER 715 CYS A 47