USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 0 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 CYS SG : rot 157:sc= -24.5! USER MOD Set 1.2: A 42 CYS SG : rot 137:sc= -25.6! USER MOD Single : A 1 ASN : amide:sc=-0.00394 X(o=-0.0039,f=-0.0039) USER MOD Single : A 1 ASN N :NH3+ -162:sc= 0 (180deg=-0.17) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 84:sc= 0.0461 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -9.69! C(o=-9.7!,f=-11!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.285 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 32 ASN : amide:sc= -5.4! C(o=-5.4!,f=-7.5!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -34:sc= 0.0486 USER MOD Single : A 43 GLN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.629 15.164 2.222 1.00 0.00 N ATOM 2 CA ASN A 1 -2.712 14.537 2.959 1.00 0.00 C ATOM 3 C ASN A 1 -3.197 13.303 2.195 1.00 0.00 C ATOM 4 O ASN A 1 -3.315 13.334 0.970 1.00 0.00 O ATOM 5 CB ASN A 1 -3.898 15.491 3.115 1.00 0.00 C ATOM 6 CG ASN A 1 -3.533 16.678 4.010 1.00 0.00 C ATOM 7 OD1 ASN A 1 -3.498 16.584 5.226 1.00 0.00 O ATOM 8 ND2 ASN A 1 -3.263 17.796 3.342 1.00 0.00 N ATOM 0 H1 ASN A 1 -1.100 15.798 2.854 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.990 14.431 1.853 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.020 15.712 1.430 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.335 14.266 3.945 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -4.210 15.852 2.135 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -4.746 14.956 3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -3.008 18.644 3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.311 17.806 2.323 1.00 0.00 H new ATOM 9 N SER A 2 -3.464 12.247 2.949 1.00 0.00 N ATOM 10 CA SER A 2 -3.932 11.005 2.357 1.00 0.00 C ATOM 11 C SER A 2 -5.444 11.071 2.129 1.00 0.00 C ATOM 12 O SER A 2 -6.193 11.461 3.023 1.00 0.00 O ATOM 13 CB SER A 2 -3.581 9.807 3.241 1.00 0.00 C ATOM 14 OG SER A 2 -2.178 9.707 3.472 1.00 0.00 O ATOM 0 H SER A 2 -3.365 12.226 3.964 1.00 0.00 H new ATOM 0 HA SER A 2 -3.431 10.874 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.100 9.896 4.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.937 8.891 2.769 1.00 0.00 H new ATOM 0 HG SER A 2 -1.995 8.931 4.042 1.00 0.00 H new ATOM 15 N TYR A 3 -5.846 10.685 0.928 1.00 0.00 N ATOM 16 CA TYR A 3 -7.255 10.695 0.571 1.00 0.00 C ATOM 17 C TYR A 3 -7.668 9.368 -0.069 1.00 0.00 C ATOM 18 O TYR A 3 -6.983 8.864 -0.958 1.00 0.00 O ATOM 19 CB TYR A 3 -7.422 11.817 -0.455 1.00 0.00 C ATOM 20 CG TYR A 3 -8.795 11.845 -1.130 1.00 0.00 C ATOM 21 CD1 TYR A 3 -9.848 12.498 -0.524 1.00 0.00 C ATOM 22 CD2 TYR A 3 -8.979 11.215 -2.344 1.00 0.00 C ATOM 23 CE1 TYR A 3 -11.140 12.524 -1.159 1.00 0.00 C ATOM 24 CE2 TYR A 3 -10.271 11.241 -2.979 1.00 0.00 C ATOM 25 CZ TYR A 3 -11.288 11.894 -2.355 1.00 0.00 C ATOM 26 OH TYR A 3 -12.508 11.918 -2.956 1.00 0.00 O ATOM 0 H TYR A 3 -5.221 10.363 0.189 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.874 10.842 1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.251 12.774 0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.654 11.712 -1.221 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.703 12.990 0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.154 10.703 -2.817 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.973 13.032 -0.696 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.429 10.753 -3.929 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.465 11.429 -3.804 1.00 0.00 H new ATOM 27 N PRO A 4 -8.816 8.828 0.419 1.00 0.00 N ATOM 28 CA PRO A 4 -9.330 7.570 -0.097 1.00 0.00 C ATOM 29 C PRO A 4 -9.964 7.761 -1.476 1.00 0.00 C ATOM 30 O PRO A 4 -10.974 8.452 -1.608 1.00 0.00 O ATOM 31 CB PRO A 4 -10.320 7.090 0.951 1.00 0.00 C ATOM 32 CG PRO A 4 -10.672 8.313 1.785 1.00 0.00 C ATOM 33 CD PRO A 4 -9.654 9.398 1.469 1.00 0.00 C ATOM 0 HA PRO A 4 -8.547 6.829 -0.254 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.209 6.667 0.483 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.883 6.307 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.680 8.656 1.554 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.654 8.069 2.847 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.142 10.313 1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.065 9.656 2.349 1.00 0.00 H new ATOM 34 N GLY A 5 -9.347 7.135 -2.467 1.00 0.00 N ATOM 35 CA GLY A 5 -9.839 7.227 -3.832 1.00 0.00 C ATOM 36 C GLY A 5 -8.997 6.367 -4.777 1.00 0.00 C ATOM 37 O GLY A 5 -7.841 6.065 -4.484 1.00 0.00 O ATOM 0 H GLY A 5 -8.511 6.562 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.879 6.904 -3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.816 8.266 -4.162 1.00 0.00 H new ATOM 38 N CYS A 6 -9.609 5.999 -5.893 1.00 0.00 N ATOM 39 CA CYS A 6 -8.930 5.180 -6.883 1.00 0.00 C ATOM 40 C CYS A 6 -9.948 4.775 -7.950 1.00 0.00 C ATOM 41 O CYS A 6 -10.831 3.957 -7.693 1.00 0.00 O ATOM 42 CB CYS A 6 -8.256 3.963 -6.246 1.00 0.00 C ATOM 43 SG CYS A 6 -9.039 3.375 -4.699 1.00 0.00 S ATOM 0 H CYS A 6 -10.567 6.253 -6.134 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.128 5.755 -7.346 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.253 3.147 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.214 4.209 -6.039 1.00 0.00 H new ATOM 44 N PRO A 7 -9.788 5.380 -9.157 1.00 0.00 N ATOM 45 CA PRO A 7 -10.683 5.091 -10.265 1.00 0.00 C ATOM 46 C PRO A 7 -10.377 3.721 -10.873 1.00 0.00 C ATOM 47 O PRO A 7 -9.422 3.057 -10.470 1.00 0.00 O ATOM 48 CB PRO A 7 -10.479 6.234 -11.246 1.00 0.00 C ATOM 49 CG PRO A 7 -9.150 6.871 -10.871 1.00 0.00 C ATOM 50 CD PRO A 7 -8.754 6.353 -9.498 1.00 0.00 C ATOM 0 HA PRO A 7 -11.727 5.030 -9.957 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.462 5.869 -12.273 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.292 6.957 -11.178 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.386 6.622 -11.608 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.238 7.957 -10.858 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.767 5.891 -9.518 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.713 7.160 -8.767 1.00 0.00 H new ATOM 51 N SER A 8 -11.204 3.337 -11.834 1.00 0.00 N ATOM 52 CA SER A 8 -11.035 2.057 -12.501 1.00 0.00 C ATOM 53 C SER A 8 -9.589 1.903 -12.976 1.00 0.00 C ATOM 54 O SER A 8 -9.093 0.785 -13.114 1.00 0.00 O ATOM 55 CB SER A 8 -11.998 1.920 -13.682 1.00 0.00 C ATOM 56 OG SER A 8 -13.359 2.045 -13.278 1.00 0.00 O ATOM 0 H SER A 8 -11.994 3.890 -12.167 1.00 0.00 H new ATOM 0 HA SER A 8 -11.264 1.266 -11.787 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.769 2.682 -14.427 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.849 0.952 -14.161 1.00 0.00 H new ATOM 0 HG SER A 8 -13.942 1.953 -14.060 1.00 0.00 H new ATOM 57 N SER A 9 -8.952 3.040 -13.212 1.00 0.00 N ATOM 58 CA SER A 9 -7.572 3.045 -13.668 1.00 0.00 C ATOM 59 C SER A 9 -6.656 2.501 -12.569 1.00 0.00 C ATOM 60 O SER A 9 -5.588 1.964 -12.857 1.00 0.00 O ATOM 61 CB SER A 9 -7.133 4.452 -14.077 1.00 0.00 C ATOM 62 OG SER A 9 -5.790 4.474 -14.552 1.00 0.00 O ATOM 0 H SER A 9 -9.366 3.965 -13.096 1.00 0.00 H new ATOM 0 HA SER A 9 -7.499 2.402 -14.545 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.799 4.828 -14.854 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.227 5.124 -13.224 1.00 0.00 H new ATOM 0 HG SER A 9 -5.547 5.389 -14.805 1.00 0.00 H new ATOM 63 N TYR A 10 -7.109 2.659 -11.334 1.00 0.00 N ATOM 64 CA TYR A 10 -6.343 2.190 -10.191 1.00 0.00 C ATOM 65 C TYR A 10 -7.106 1.104 -9.429 1.00 0.00 C ATOM 66 O TYR A 10 -7.214 1.159 -8.205 1.00 0.00 O ATOM 67 CB TYR A 10 -6.162 3.404 -9.279 1.00 0.00 C ATOM 68 CG TYR A 10 -5.235 4.479 -9.849 1.00 0.00 C ATOM 69 CD1 TYR A 10 -5.703 5.358 -10.805 1.00 0.00 C ATOM 70 CD2 TYR A 10 -3.929 4.570 -9.409 1.00 0.00 C ATOM 71 CE1 TYR A 10 -4.830 6.370 -11.343 1.00 0.00 C ATOM 72 CE2 TYR A 10 -3.057 5.581 -9.947 1.00 0.00 C ATOM 73 CZ TYR A 10 -3.550 6.431 -10.886 1.00 0.00 C ATOM 74 OH TYR A 10 -2.727 7.387 -11.395 1.00 0.00 O ATOM 0 H TYR A 10 -7.996 3.105 -11.100 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.393 1.764 -10.514 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.138 3.847 -9.084 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.766 3.069 -8.320 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.724 5.287 -11.150 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.562 3.883 -8.661 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.183 7.064 -12.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.034 5.662 -9.612 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.860 8.227 -10.907 1.00 0.00 H new ATOM 75 N ASP A 11 -7.614 0.142 -10.184 1.00 0.00 N ATOM 76 CA ASP A 11 -8.363 -0.956 -9.596 1.00 0.00 C ATOM 77 C ASP A 11 -7.450 -2.175 -9.461 1.00 0.00 C ATOM 78 O ASP A 11 -7.836 -3.287 -9.820 1.00 0.00 O ATOM 79 CB ASP A 11 -9.549 -1.347 -10.478 1.00 0.00 C ATOM 80 CG ASP A 11 -10.510 -2.364 -9.855 1.00 0.00 C ATOM 81 OD1 ASP A 11 -11.328 -1.878 -8.985 1.00 0.00 O ATOM 82 OD2 ASP A 11 -10.477 -3.558 -10.186 1.00 0.00 O ATOM 0 H ASP A 11 -7.522 0.100 -11.199 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.730 -0.632 -8.622 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.109 -0.446 -10.728 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.168 -1.756 -11.414 1.00 0.00 H new ATOM 83 N GLY A 12 -6.256 -1.927 -8.943 1.00 0.00 N ATOM 84 CA GLY A 12 -5.285 -2.992 -8.757 1.00 0.00 C ATOM 85 C GLY A 12 -3.927 -2.428 -8.335 1.00 0.00 C ATOM 86 O GLY A 12 -2.885 -2.921 -8.766 1.00 0.00 O ATOM 0 H GLY A 12 -5.939 -1.004 -8.646 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.645 -3.689 -8.000 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.177 -3.556 -9.683 1.00 0.00 H new ATOM 87 N TYR A 13 -3.981 -1.401 -7.500 1.00 0.00 N ATOM 88 CA TYR A 13 -2.768 -0.763 -7.018 1.00 0.00 C ATOM 89 C TYR A 13 -2.403 -1.269 -5.620 1.00 0.00 C ATOM 90 O TYR A 13 -1.542 -0.696 -4.954 1.00 0.00 O ATOM 91 CB TYR A 13 -3.079 0.733 -6.940 1.00 0.00 C ATOM 92 CG TYR A 13 -1.930 1.631 -7.400 1.00 0.00 C ATOM 93 CD1 TYR A 13 -1.594 1.693 -8.738 1.00 0.00 C ATOM 94 CD2 TYR A 13 -1.228 2.380 -6.478 1.00 0.00 C ATOM 95 CE1 TYR A 13 -0.512 2.540 -9.171 1.00 0.00 C ATOM 96 CE2 TYR A 13 -0.145 3.226 -6.911 1.00 0.00 C ATOM 97 CZ TYR A 13 0.159 3.264 -8.235 1.00 0.00 C ATOM 98 OH TYR A 13 1.181 4.063 -8.644 1.00 0.00 O ATOM 0 H TYR A 13 -4.846 -0.995 -7.145 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.930 -0.981 -7.680 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.958 0.943 -7.550 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.336 0.987 -5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.143 1.106 -9.460 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.490 2.332 -5.431 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.240 2.599 -10.215 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.413 3.817 -6.199 1.00 0.00 H new ATOM 0 HH TYR A 13 1.568 4.521 -7.869 1.00 0.00 H new ATOM 99 N CYS A 14 -3.075 -2.337 -5.217 1.00 0.00 N ATOM 100 CA CYS A 14 -2.833 -2.926 -3.911 1.00 0.00 C ATOM 101 C CYS A 14 -2.888 -4.448 -4.053 1.00 0.00 C ATOM 102 O CYS A 14 -3.895 -4.997 -4.501 1.00 0.00 O ATOM 103 CB CYS A 14 -3.825 -2.413 -2.866 1.00 0.00 C ATOM 104 SG CYS A 14 -4.665 -0.848 -3.308 1.00 0.00 S ATOM 0 H CYS A 14 -3.788 -2.810 -5.772 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.846 -2.631 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.581 -3.179 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.297 -2.272 -1.923 1.00 0.00 H new ATOM 105 N LEU A 15 -1.796 -5.087 -3.663 1.00 0.00 N ATOM 106 CA LEU A 15 -1.708 -6.536 -3.741 1.00 0.00 C ATOM 107 C LEU A 15 -1.239 -7.087 -2.394 1.00 0.00 C ATOM 108 O LEU A 15 -0.892 -6.324 -1.493 1.00 0.00 O ATOM 109 CB LEU A 15 -0.826 -6.957 -4.919 1.00 0.00 C ATOM 110 CG LEU A 15 -0.999 -6.151 -6.208 1.00 0.00 C ATOM 111 CD1 LEU A 15 0.358 -5.769 -6.801 1.00 0.00 C ATOM 112 CD2 LEU A 15 -1.873 -6.904 -7.212 1.00 0.00 C ATOM 0 H LEU A 15 -0.964 -4.629 -3.292 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.690 -6.967 -3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.217 -6.889 -4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.025 -8.006 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.516 -5.223 -5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.207 -5.197 -7.716 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.912 -5.165 -6.083 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.924 -6.673 -7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.980 -6.309 -8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.406 -7.858 -7.457 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.856 -7.082 -6.777 1.00 0.00 H new ATOM 113 N ASN A 16 -1.243 -8.408 -2.296 1.00 0.00 N ATOM 114 CA ASN A 16 -0.822 -9.071 -1.074 1.00 0.00 C ATOM 115 C ASN A 16 -1.450 -8.362 0.127 1.00 0.00 C ATOM 116 O ASN A 16 -0.745 -7.772 0.943 1.00 0.00 O ATOM 117 CB ASN A 16 0.699 -9.015 -0.913 1.00 0.00 C ATOM 118 CG ASN A 16 1.396 -9.845 -1.993 1.00 0.00 C ATOM 119 OD1 ASN A 16 0.995 -10.951 -2.317 1.00 0.00 O ATOM 120 ND2 ASN A 16 2.457 -9.251 -2.532 1.00 0.00 N ATOM 0 H ASN A 16 -1.532 -9.038 -3.044 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.141 -10.112 -1.127 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.036 -7.980 -0.970 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.978 -9.387 0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.989 -9.723 -3.263 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.739 -8.324 -2.214 1.00 0.00 H new ATOM 121 N GLY A 17 -2.771 -8.444 0.198 1.00 0.00 N ATOM 122 CA GLY A 17 -3.503 -7.818 1.286 1.00 0.00 C ATOM 123 C GLY A 17 -3.117 -6.345 1.429 1.00 0.00 C ATOM 124 O GLY A 17 -2.366 -5.981 2.332 1.00 0.00 O ATOM 0 H GLY A 17 -3.353 -8.935 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.574 -7.901 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.297 -8.344 2.218 1.00 0.00 H new ATOM 125 N GLY A 18 -3.650 -5.535 0.525 1.00 0.00 N ATOM 126 CA GLY A 18 -3.370 -4.110 0.539 1.00 0.00 C ATOM 127 C GLY A 18 -4.647 -3.299 0.307 1.00 0.00 C ATOM 128 O GLY A 18 -5.532 -3.725 -0.433 1.00 0.00 O ATOM 0 H GLY A 18 -4.274 -5.839 -0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.927 -3.832 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.638 -3.872 -0.233 1.00 0.00 H new ATOM 129 N VAL A 19 -4.702 -2.143 0.953 1.00 0.00 N ATOM 130 CA VAL A 19 -5.855 -1.269 0.827 1.00 0.00 C ATOM 131 C VAL A 19 -5.570 -0.207 -0.237 1.00 0.00 C ATOM 132 O VAL A 19 -4.424 -0.026 -0.648 1.00 0.00 O ATOM 133 CB VAL A 19 -6.210 -0.670 2.189 1.00 0.00 C ATOM 134 CG1 VAL A 19 -5.493 0.665 2.405 1.00 0.00 C ATOM 135 CG2 VAL A 19 -7.723 -0.510 2.340 1.00 0.00 C ATOM 0 H VAL A 19 -3.966 -1.792 1.565 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.728 -1.833 0.498 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.868 -1.362 2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.763 1.069 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.415 0.510 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.790 1.368 1.626 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.948 -0.082 3.317 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.099 0.151 1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.203 -1.485 2.252 1.00 0.00 H new ATOM 136 N CYS A 20 -6.632 0.467 -0.654 1.00 0.00 N ATOM 137 CA CYS A 20 -6.511 1.506 -1.662 1.00 0.00 C ATOM 138 C CYS A 20 -6.477 2.861 -0.954 1.00 0.00 C ATOM 139 O CYS A 20 -7.246 3.099 -0.024 1.00 0.00 O ATOM 140 CB CYS A 20 -7.639 1.428 -2.693 1.00 0.00 C ATOM 141 SG CYS A 20 -7.244 2.169 -4.320 1.00 0.00 S ATOM 0 H CYS A 20 -7.581 0.313 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.586 1.367 -2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.905 0.381 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.519 1.926 -2.286 1.00 0.00 H new ATOM 142 N MET A 21 -5.579 3.716 -1.421 1.00 0.00 N ATOM 143 CA MET A 21 -5.436 5.042 -0.843 1.00 0.00 C ATOM 144 C MET A 21 -4.829 6.017 -1.855 1.00 0.00 C ATOM 145 O MET A 21 -3.824 5.709 -2.493 1.00 0.00 O ATOM 146 CB MET A 21 -4.539 4.965 0.394 1.00 0.00 C ATOM 147 CG MET A 21 -4.990 5.967 1.459 1.00 0.00 C ATOM 148 SD MET A 21 -6.274 5.247 2.470 1.00 0.00 S ATOM 149 CE MET A 21 -6.577 6.598 3.596 1.00 0.00 C ATOM 0 H MET A 21 -4.943 3.517 -2.193 1.00 0.00 H new ATOM 0 HA MET A 21 -6.425 5.406 -0.563 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.565 3.956 0.805 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.506 5.168 0.112 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.143 6.254 2.082 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.358 6.876 0.983 1.00 0.00 H new ATOM 0 HE1 MET A 21 -7.358 6.315 4.302 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.662 6.829 4.141 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.896 7.476 3.034 1.00 0.00 H new ATOM 150 N HIS A 22 -5.464 7.174 -1.967 1.00 0.00 N ATOM 151 CA HIS A 22 -4.999 8.197 -2.888 1.00 0.00 C ATOM 152 C HIS A 22 -4.285 9.304 -2.109 1.00 0.00 C ATOM 153 O HIS A 22 -4.760 9.733 -1.059 1.00 0.00 O ATOM 154 CB HIS A 22 -6.154 8.723 -3.743 1.00 0.00 C ATOM 155 CG HIS A 22 -5.738 9.744 -4.775 1.00 0.00 C ATOM 156 ND1 HIS A 22 -6.349 10.980 -4.895 1.00 0.00 N ATOM 157 CD2 HIS A 22 -4.767 9.699 -5.732 1.00 0.00 C ATOM 158 CE1 HIS A 22 -5.765 11.641 -5.883 1.00 0.00 C ATOM 159 NE2 HIS A 22 -4.785 10.846 -6.402 1.00 0.00 N ATOM 0 H HIS A 22 -6.297 7.426 -1.435 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.277 7.766 -3.582 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.630 7.883 -4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.904 9.167 -3.089 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.097 8.871 -5.914 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.020 12.635 -6.219 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.168 11.092 -7.176 1.00 0.00 H new ATOM 160 N ILE A 23 -3.158 9.735 -2.655 1.00 0.00 N ATOM 161 CA ILE A 23 -2.374 10.784 -2.025 1.00 0.00 C ATOM 162 C ILE A 23 -2.809 12.142 -2.579 1.00 0.00 C ATOM 163 O ILE A 23 -3.417 12.215 -3.646 1.00 0.00 O ATOM 164 CB ILE A 23 -0.879 10.504 -2.185 1.00 0.00 C ATOM 165 CG1 ILE A 23 -0.634 9.056 -2.615 1.00 0.00 C ATOM 166 CG2 ILE A 23 -0.116 10.859 -0.907 1.00 0.00 C ATOM 167 CD1 ILE A 23 0.834 8.667 -2.422 1.00 0.00 C ATOM 0 H ILE A 23 -2.769 9.377 -3.527 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.557 10.805 -0.951 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.495 11.144 -2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.270 8.388 -2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.912 8.932 -3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.945 10.651 -1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.252 11.917 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.497 10.262 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.981 7.633 -2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.466 9.321 -3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.102 8.769 -1.370 1.00 0.00 H new ATOM 168 N GLU A 24 -2.478 13.184 -1.830 1.00 0.00 N ATOM 169 CA GLU A 24 -2.827 14.535 -2.233 1.00 0.00 C ATOM 170 C GLU A 24 -1.562 15.373 -2.432 1.00 0.00 C ATOM 171 O GLU A 24 -1.628 16.494 -2.934 1.00 0.00 O ATOM 172 CB GLU A 24 -3.761 15.189 -1.213 1.00 0.00 C ATOM 173 CG GLU A 24 -5.110 14.467 -1.165 1.00 0.00 C ATOM 174 CD GLU A 24 -6.086 15.191 -0.235 1.00 0.00 C ATOM 175 OE1 GLU A 24 -6.073 14.956 0.982 1.00 0.00 O ATOM 176 OE2 GLU A 24 -6.878 16.026 -0.820 1.00 0.00 O ATOM 0 H GLU A 24 -1.972 13.119 -0.947 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.359 14.483 -3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.299 15.170 -0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.914 16.236 -1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.532 14.410 -2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.966 13.443 -0.821 1.00 0.00 H new ATOM 177 N SER A 25 -0.440 14.795 -2.029 1.00 0.00 N ATOM 178 CA SER A 25 0.839 15.475 -2.158 1.00 0.00 C ATOM 179 C SER A 25 1.070 15.885 -3.613 1.00 0.00 C ATOM 180 O SER A 25 1.721 16.893 -3.881 1.00 0.00 O ATOM 181 CB SER A 25 1.985 14.587 -1.669 1.00 0.00 C ATOM 182 OG SER A 25 1.810 14.188 -0.312 1.00 0.00 O ATOM 0 H SER A 25 -0.389 13.865 -1.613 1.00 0.00 H new ATOM 0 HA SER A 25 0.815 16.369 -1.535 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.053 13.702 -2.301 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.928 15.124 -1.770 1.00 0.00 H new ATOM 0 HG SER A 25 2.561 13.621 -0.038 1.00 0.00 H new ATOM 183 N LEU A 26 0.523 15.084 -4.516 1.00 0.00 N ATOM 184 CA LEU A 26 0.661 15.351 -5.937 1.00 0.00 C ATOM 185 C LEU A 26 -0.477 14.663 -6.694 1.00 0.00 C ATOM 186 O LEU A 26 -0.348 14.368 -7.881 1.00 0.00 O ATOM 187 CB LEU A 26 2.055 14.951 -6.424 1.00 0.00 C ATOM 188 CG LEU A 26 2.952 16.094 -6.903 1.00 0.00 C ATOM 189 CD1 LEU A 26 4.387 15.611 -7.120 1.00 0.00 C ATOM 190 CD2 LEU A 26 2.374 16.758 -8.155 1.00 0.00 C ATOM 0 H LEU A 26 -0.017 14.249 -4.290 1.00 0.00 H new ATOM 0 HA LEU A 26 0.574 16.419 -6.134 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.565 14.430 -5.614 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.942 14.238 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 26 2.983 16.854 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.003 16.443 -7.460 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.786 15.223 -6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.396 14.822 -7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.031 17.567 -8.474 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.292 16.020 -8.953 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.386 17.160 -7.930 1.00 0.00 H new ATOM 191 N ASP A 27 -1.565 14.427 -5.976 1.00 0.00 N ATOM 192 CA ASP A 27 -2.724 13.779 -6.565 1.00 0.00 C ATOM 193 C ASP A 27 -2.342 12.366 -7.009 1.00 0.00 C ATOM 194 O ASP A 27 -2.963 11.805 -7.911 1.00 0.00 O ATOM 195 CB ASP A 27 -3.216 14.544 -7.795 1.00 0.00 C ATOM 196 CG ASP A 27 -4.733 14.727 -7.878 1.00 0.00 C ATOM 197 OD1 ASP A 27 -5.322 15.527 -7.137 1.00 0.00 O ATOM 198 OD2 ASP A 27 -5.323 13.995 -8.763 1.00 0.00 O ATOM 0 H ASP A 27 -1.668 14.673 -4.992 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.515 13.755 -5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.745 15.527 -7.805 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.879 14.020 -8.689 1.00 0.00 H new ATOM 199 N SER A 28 -1.322 11.830 -6.355 1.00 0.00 N ATOM 200 CA SER A 28 -0.850 10.492 -6.671 1.00 0.00 C ATOM 201 C SER A 28 -1.685 9.452 -5.922 1.00 0.00 C ATOM 202 O SER A 28 -2.374 9.782 -4.958 1.00 0.00 O ATOM 203 CB SER A 28 0.631 10.335 -6.324 1.00 0.00 C ATOM 204 OG SER A 28 1.019 8.966 -6.244 1.00 0.00 O ATOM 0 H SER A 28 -0.809 12.298 -5.608 1.00 0.00 H new ATOM 0 HA SER A 28 -0.962 10.334 -7.744 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.235 10.839 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.834 10.826 -5.372 1.00 0.00 H new ATOM 0 HG SER A 28 1.972 8.908 -6.022 1.00 0.00 H new ATOM 205 N TYR A 29 -1.594 8.217 -6.393 1.00 0.00 N ATOM 206 CA TYR A 29 -2.333 7.126 -5.779 1.00 0.00 C ATOM 207 C TYR A 29 -1.385 6.137 -5.099 1.00 0.00 C ATOM 208 O TYR A 29 -0.327 5.815 -5.639 1.00 0.00 O ATOM 209 CB TYR A 29 -3.061 6.415 -6.921 1.00 0.00 C ATOM 210 CG TYR A 29 -4.221 7.217 -7.515 1.00 0.00 C ATOM 211 CD1 TYR A 29 -3.992 8.093 -8.557 1.00 0.00 C ATOM 212 CD2 TYR A 29 -5.496 7.065 -7.008 1.00 0.00 C ATOM 213 CE1 TYR A 29 -5.084 8.848 -9.116 1.00 0.00 C ATOM 214 CE2 TYR A 29 -6.587 7.820 -7.568 1.00 0.00 C ATOM 215 CZ TYR A 29 -6.327 8.674 -8.593 1.00 0.00 C ATOM 216 OH TYR A 29 -7.359 9.387 -9.121 1.00 0.00 O ATOM 0 H TYR A 29 -1.020 7.947 -7.192 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.017 7.505 -5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.345 6.192 -7.712 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.441 5.461 -6.557 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.994 8.212 -8.953 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.675 6.380 -6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.919 9.536 -9.932 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.590 7.710 -7.182 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.183 9.564 -10.069 1.00 0.00 H new ATOM 217 N THR A 30 -1.798 5.681 -3.927 1.00 0.00 N ATOM 218 CA THR A 30 -0.998 4.734 -3.168 1.00 0.00 C ATOM 219 C THR A 30 -1.850 3.532 -2.749 1.00 0.00 C ATOM 220 O THR A 30 -2.996 3.401 -3.175 1.00 0.00 O ATOM 221 CB THR A 30 -0.377 5.480 -1.985 1.00 0.00 C ATOM 222 OG1 THR A 30 0.607 4.579 -1.486 1.00 0.00 O ATOM 223 CG2 THR A 30 -1.355 5.647 -0.820 1.00 0.00 C ATOM 0 H THR A 30 -2.676 5.949 -3.483 1.00 0.00 H new ATOM 0 HA THR A 30 -0.189 4.325 -3.773 1.00 0.00 H new ATOM 0 HB THR A 30 -0.033 6.461 -2.314 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.061 4.983 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.864 6.182 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.225 6.212 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.673 4.666 -0.468 1.00 0.00 H new ATOM 224 N CYS A 31 -1.255 2.687 -1.921 1.00 0.00 N ATOM 225 CA CYS A 31 -1.944 1.502 -1.439 1.00 0.00 C ATOM 226 C CYS A 31 -1.224 1.003 -0.185 1.00 0.00 C ATOM 227 O CYS A 31 0.003 0.921 -0.160 1.00 0.00 O ATOM 228 CB CYS A 31 -2.027 0.420 -2.518 1.00 0.00 C ATOM 229 SG CYS A 31 -3.618 0.355 -3.420 1.00 0.00 S ATOM 0 H CYS A 31 -0.303 2.799 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.974 1.754 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.224 0.582 -3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.849 -0.550 -2.054 1.00 0.00 H new ATOM 230 N ASN A 32 -2.018 0.683 0.827 1.00 0.00 N ATOM 231 CA ASN A 32 -1.471 0.194 2.081 1.00 0.00 C ATOM 232 C ASN A 32 -1.520 -1.335 2.092 1.00 0.00 C ATOM 233 O ASN A 32 -2.547 -1.924 2.425 1.00 0.00 O ATOM 234 CB ASN A 32 -2.287 0.703 3.272 1.00 0.00 C ATOM 235 CG ASN A 32 -2.850 2.098 2.996 1.00 0.00 C ATOM 236 OD1 ASN A 32 -2.408 2.809 2.108 1.00 0.00 O ATOM 237 ND2 ASN A 32 -3.846 2.449 3.804 1.00 0.00 N ATOM 0 H ASN A 32 -3.035 0.753 0.804 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.446 0.554 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.104 0.012 3.479 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.659 0.730 4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.289 3.362 3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.167 1.805 4.527 1.00 0.00 H new ATOM 238 N CYS A 33 -0.396 -1.933 1.725 1.00 0.00 N ATOM 239 CA CYS A 33 -0.297 -3.383 1.690 1.00 0.00 C ATOM 240 C CYS A 33 -0.556 -3.917 3.099 1.00 0.00 C ATOM 241 O CYS A 33 -1.617 -3.674 3.674 1.00 0.00 O ATOM 242 CB CYS A 33 1.056 -3.843 1.144 1.00 0.00 C ATOM 243 SG CYS A 33 1.036 -5.480 0.325 1.00 0.00 S ATOM 0 H CYS A 33 0.454 -1.440 1.449 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.046 -3.785 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.416 -3.100 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.773 -3.872 1.965 1.00 0.00 H new ATOM 0 HG CYS A 33 2.033 -5.562 -0.505 1.00 0.00 H new ATOM 244 N VAL A 34 0.430 -4.634 3.616 1.00 0.00 N ATOM 245 CA VAL A 34 0.322 -5.205 4.948 1.00 0.00 C ATOM 246 C VAL A 34 1.707 -5.238 5.598 1.00 0.00 C ATOM 247 O VAL A 34 2.586 -4.458 5.235 1.00 0.00 O ATOM 248 CB VAL A 34 -0.337 -6.584 4.875 1.00 0.00 C ATOM 249 CG1 VAL A 34 0.709 -7.681 4.670 1.00 0.00 C ATOM 250 CG2 VAL A 34 -1.179 -6.857 6.123 1.00 0.00 C ATOM 0 H VAL A 34 1.308 -4.833 3.137 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.318 -4.587 5.577 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.004 -6.591 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.214 -8.651 4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.247 -7.501 3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.412 -7.674 5.503 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.636 -7.844 6.045 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.542 -6.821 7.007 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.960 -6.101 6.208 1.00 0.00 H new ATOM 251 N ILE A 35 1.858 -6.150 6.548 1.00 0.00 N ATOM 252 CA ILE A 35 3.121 -6.294 7.252 1.00 0.00 C ATOM 253 C ILE A 35 4.262 -6.362 6.235 1.00 0.00 C ATOM 254 O ILE A 35 4.080 -6.861 5.125 1.00 0.00 O ATOM 255 CB ILE A 35 3.071 -7.494 8.201 1.00 0.00 C ATOM 256 CG1 ILE A 35 1.913 -7.361 9.192 1.00 0.00 C ATOM 257 CG2 ILE A 35 4.413 -7.688 8.909 1.00 0.00 C ATOM 258 CD1 ILE A 35 1.664 -8.681 9.924 1.00 0.00 C ATOM 0 H ILE A 35 1.127 -6.796 6.846 1.00 0.00 H new ATOM 0 HA ILE A 35 3.307 -5.425 7.883 1.00 0.00 H new ATOM 0 HB ILE A 35 2.886 -8.391 7.610 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.137 -6.577 9.915 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.009 -7.058 8.663 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.351 -8.547 9.577 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.194 -7.860 8.168 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.652 -6.795 9.487 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.836 -8.559 10.622 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.417 -9.458 9.200 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.561 -8.968 10.472 1.00 0.00 H new ATOM 259 N GLY A 36 5.412 -5.853 6.650 1.00 0.00 N ATOM 260 CA GLY A 36 6.582 -5.848 5.789 1.00 0.00 C ATOM 261 C GLY A 36 6.183 -5.700 4.319 1.00 0.00 C ATOM 262 O GLY A 36 6.772 -6.332 3.445 1.00 0.00 O ATOM 0 H GLY A 36 5.559 -5.441 7.571 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.243 -5.030 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.142 -6.773 5.926 1.00 0.00 H new ATOM 263 N TYR A 37 5.182 -4.860 4.094 1.00 0.00 N ATOM 264 CA TYR A 37 4.696 -4.620 2.746 1.00 0.00 C ATOM 265 C TYR A 37 3.966 -3.279 2.658 1.00 0.00 C ATOM 266 O TYR A 37 3.032 -3.025 3.417 1.00 0.00 O ATOM 267 CB TYR A 37 3.705 -5.747 2.448 1.00 0.00 C ATOM 268 CG TYR A 37 4.357 -7.020 1.903 1.00 0.00 C ATOM 269 CD1 TYR A 37 5.143 -6.962 0.771 1.00 0.00 C ATOM 270 CD2 TYR A 37 4.157 -8.226 2.544 1.00 0.00 C ATOM 271 CE1 TYR A 37 5.757 -8.159 0.258 1.00 0.00 C ATOM 272 CE2 TYR A 37 4.770 -9.424 2.031 1.00 0.00 C ATOM 273 CZ TYR A 37 5.539 -9.331 0.913 1.00 0.00 C ATOM 274 OH TYR A 37 6.118 -10.463 0.428 1.00 0.00 O ATOM 0 H TYR A 37 4.695 -4.338 4.822 1.00 0.00 H new ATOM 0 HA TYR A 37 5.524 -4.594 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.163 -5.991 3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.970 -5.390 1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.298 -6.018 0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.541 -8.271 3.430 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.376 -8.127 -0.626 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.622 -10.374 2.523 1.00 0.00 H new ATOM 0 HH TYR A 37 5.876 -11.224 0.997 1.00 0.00 H new ATOM 275 N SER A 38 4.417 -2.455 1.722 1.00 0.00 N ATOM 276 CA SER A 38 3.818 -1.147 1.525 1.00 0.00 C ATOM 277 C SER A 38 4.348 -0.518 0.234 1.00 0.00 C ATOM 278 O SER A 38 4.860 -1.220 -0.636 1.00 0.00 O ATOM 279 CB SER A 38 4.098 -0.227 2.716 1.00 0.00 C ATOM 280 OG SER A 38 3.890 -0.888 3.961 1.00 0.00 O ATOM 0 H SER A 38 5.190 -2.669 1.092 1.00 0.00 H new ATOM 0 HA SER A 38 2.738 -1.274 1.444 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.126 0.132 2.663 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.451 0.649 2.658 1.00 0.00 H new ATOM 0 HG SER A 38 3.153 -1.528 3.872 1.00 0.00 H new ATOM 281 N GLY A 39 4.204 0.796 0.151 1.00 0.00 N ATOM 282 CA GLY A 39 4.661 1.526 -1.019 1.00 0.00 C ATOM 283 C GLY A 39 3.478 2.022 -1.853 1.00 0.00 C ATOM 284 O GLY A 39 2.343 2.032 -1.380 1.00 0.00 O ATOM 0 H GLY A 39 3.777 1.374 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.272 2.374 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.296 0.883 -1.628 1.00 0.00 H new ATOM 285 N ASP A 40 3.784 2.420 -3.078 1.00 0.00 N ATOM 286 CA ASP A 40 2.760 2.916 -3.983 1.00 0.00 C ATOM 287 C ASP A 40 1.757 1.797 -4.272 1.00 0.00 C ATOM 288 O ASP A 40 0.680 2.048 -4.810 1.00 0.00 O ATOM 289 CB ASP A 40 3.369 3.362 -5.313 1.00 0.00 C ATOM 290 CG ASP A 40 4.348 4.533 -5.216 1.00 0.00 C ATOM 291 OD1 ASP A 40 4.658 5.018 -4.118 1.00 0.00 O ATOM 292 OD2 ASP A 40 4.806 4.956 -6.346 1.00 0.00 O ATOM 0 H ASP A 40 4.727 2.409 -3.466 1.00 0.00 H new ATOM 0 HA ASP A 40 2.273 3.767 -3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.885 2.513 -5.762 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.561 3.639 -5.991 1.00 0.00 H new ATOM 293 N ARG A 41 2.148 0.585 -3.904 1.00 0.00 N ATOM 294 CA ARG A 41 1.297 -0.572 -4.117 1.00 0.00 C ATOM 295 C ARG A 41 1.407 -1.538 -2.936 1.00 0.00 C ATOM 296 O ARG A 41 0.617 -1.465 -1.995 1.00 0.00 O ATOM 297 CB ARG A 41 1.679 -1.307 -5.404 1.00 0.00 C ATOM 298 CG ARG A 41 1.197 -0.541 -6.637 1.00 0.00 C ATOM 299 CD ARG A 41 2.003 -0.934 -7.877 1.00 0.00 C ATOM 300 NE ARG A 41 1.800 -2.368 -8.179 1.00 0.00 N ATOM 301 CZ ARG A 41 0.885 -2.835 -9.055 1.00 0.00 C ATOM 302 NH1 ARG A 41 -0.382 -3.080 -8.658 1.00 0.00 N ATOM 303 NH2 ARG A 41 1.248 -3.048 -10.307 1.00 0.00 N ATOM 0 H ARG A 41 3.043 0.380 -3.460 1.00 0.00 H new ATOM 0 HA ARG A 41 0.271 -0.216 -4.205 1.00 0.00 H new ATOM 0 HB2 ARG A 41 2.761 -1.431 -5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.244 -2.306 -5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.140 -0.746 -6.806 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.290 0.531 -6.463 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.695 -0.327 -8.729 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.062 -0.735 -7.711 1.00 0.00 H new ATOM 0 HE ARG A 41 2.388 -3.046 -7.695 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.654 -2.912 -7.689 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.067 -3.433 -9.327 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.207 -2.860 -10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.569 -3.401 -10.982 1.00 0.00 H new ATOM 304 N CYS A 42 2.392 -2.418 -3.022 1.00 0.00 N ATOM 305 CA CYS A 42 2.615 -3.397 -1.970 1.00 0.00 C ATOM 306 C CYS A 42 3.766 -4.309 -2.400 1.00 0.00 C ATOM 307 O CYS A 42 3.776 -5.496 -2.077 1.00 0.00 O ATOM 308 CB CYS A 42 1.344 -4.190 -1.657 1.00 0.00 C ATOM 309 SG CYS A 42 1.562 -5.535 -0.437 1.00 0.00 S ATOM 0 H CYS A 42 3.045 -2.475 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 42 2.883 -2.887 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.585 -3.501 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.961 -4.617 -2.584 1.00 0.00 H new ATOM 0 HG CYS A 42 0.562 -5.534 0.393 1.00 0.00 H new ATOM 310 N GLN A 43 4.708 -3.720 -3.122 1.00 0.00 N ATOM 311 CA GLN A 43 5.861 -4.465 -3.598 1.00 0.00 C ATOM 312 C GLN A 43 7.106 -4.090 -2.792 1.00 0.00 C ATOM 313 O GLN A 43 8.198 -4.584 -3.066 1.00 0.00 O ATOM 314 CB GLN A 43 6.085 -4.230 -5.094 1.00 0.00 C ATOM 315 CG GLN A 43 5.557 -2.858 -5.519 1.00 0.00 C ATOM 316 CD GLN A 43 5.839 -2.597 -7.000 1.00 0.00 C ATOM 317 OE1 GLN A 43 5.452 -3.354 -7.875 1.00 0.00 O ATOM 318 NE2 GLN A 43 6.534 -1.486 -7.230 1.00 0.00 N ATOM 0 H GLN A 43 4.696 -2.736 -3.389 1.00 0.00 H new ATOM 0 HA GLN A 43 5.667 -5.528 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.149 -4.301 -5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.584 -5.010 -5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.484 -2.804 -5.334 1.00 0.00 H new ATOM 0 HG3 GLN A 43 6.024 -2.081 -4.914 1.00 0.00 H new ATOM 0 HE21 GLN A 43 6.827 -0.897 -6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.774 -1.223 -8.186 1.00 0.00 H new ATOM 319 N THR A 44 6.898 -3.219 -1.816 1.00 0.00 N ATOM 320 CA THR A 44 7.991 -2.772 -0.967 1.00 0.00 C ATOM 321 C THR A 44 7.797 -3.280 0.462 1.00 0.00 C ATOM 322 O THR A 44 6.742 -3.075 1.060 1.00 0.00 O ATOM 323 CB THR A 44 8.071 -1.247 -1.066 1.00 0.00 C ATOM 324 OG1 THR A 44 8.634 -1.011 -2.353 1.00 0.00 O ATOM 325 CG2 THR A 44 9.095 -0.652 -0.097 1.00 0.00 C ATOM 0 H THR A 44 5.990 -2.811 -1.594 1.00 0.00 H new ATOM 0 HA THR A 44 8.945 -3.184 -1.297 1.00 0.00 H new ATOM 0 HB THR A 44 7.089 -0.818 -0.867 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.720 -0.046 -2.501 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.113 0.432 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.820 -0.908 0.926 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.083 -1.055 -0.319 1.00 0.00 H new ATOM 326 N ARG A 45 8.832 -3.933 0.969 1.00 0.00 N ATOM 327 CA ARG A 45 8.790 -4.472 2.318 1.00 0.00 C ATOM 328 C ARG A 45 9.243 -3.413 3.327 1.00 0.00 C ATOM 329 O ARG A 45 10.432 -3.120 3.432 1.00 0.00 O ATOM 330 CB ARG A 45 9.686 -5.705 2.447 1.00 0.00 C ATOM 331 CG ARG A 45 9.489 -6.652 1.261 1.00 0.00 C ATOM 332 CD ARG A 45 10.404 -7.873 1.376 1.00 0.00 C ATOM 333 NE ARG A 45 9.791 -8.883 2.265 1.00 0.00 N ATOM 334 CZ ARG A 45 10.100 -10.198 2.243 1.00 0.00 C ATOM 335 NH1 ARG A 45 9.520 -11.023 1.345 1.00 0.00 N ATOM 336 NH2 ARG A 45 10.977 -10.664 3.113 1.00 0.00 N ATOM 0 H ARG A 45 9.705 -4.101 0.470 1.00 0.00 H new ATOM 0 HA ARG A 45 7.760 -4.762 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.730 -5.396 2.501 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.460 -6.228 3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.449 -6.975 1.218 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.697 -6.124 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.577 -8.302 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.376 -7.574 1.768 1.00 0.00 H new ATOM 0 HE ARG A 45 9.091 -8.567 2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.843 -10.655 0.677 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.759 -12.015 1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.410 -10.034 3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.222 -11.654 3.110 1.00 0.00 H new