USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=20 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 14 CYS SG : rot -22:sc= -31.8! USER MOD Set 1.2: A 31 CYS SG : rot -81:sc= -25! USER MOD Set 2.1: A 6 CYS SG : rot -170:sc= -22.5! USER MOD Set 2.2: A 20 CYS SG : rot -112:sc= -22.9! USER MOD Single : A 1 ASN :FLIP amide:sc= -7.83! C(o=-8.8!,f=-7.8!) USER MOD Single : A 1 ASN N :NH3+ 165:sc= -1.44 (180deg=-2.4) 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= 0.122 USER MOD Single : A 10 TYR OH : rot 58:sc= 0.0156! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -7.43! C(o=-7.4!,f=-11!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -6.4! C(o=-9.9!,f=-6.4!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 176:sc= -3.07! USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 32 ASN : amide:sc= -3.24! C(o=-3.2!,f=-7.2!) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.949 15.362 1.899 1.00 0.00 N ATOM 2 CA ASN A 1 -4.041 14.741 2.626 1.00 0.00 C ATOM 3 C ASN A 1 -4.434 13.435 1.932 1.00 0.00 C ATOM 4 O ASN A 1 -4.685 13.420 0.728 1.00 0.00 O ATOM 5 CB ASN A 1 -5.271 15.650 2.656 1.00 0.00 C ATOM 6 CG ASN A 1 -5.544 16.246 1.273 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.676 15.826 0.717 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -4.778 17.037 0.748 1.00 0.00 N flip ATOM 0 H1 ASN A 1 -2.847 16.351 2.204 1.00 0.00 H new ATOM 0 H2 ASN A 1 -2.066 14.848 2.093 1.00 0.00 H new ATOM 0 H3 ASN A 1 -3.150 15.333 0.879 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.704 14.557 3.646 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.140 15.082 2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -5.118 16.452 3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -3.925 17.318 1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -4.991 17.418 -0.174 1.00 0.00 H new ATOM 9 N SER A 2 -4.476 12.371 2.720 1.00 0.00 N ATOM 10 CA SER A 2 -4.834 11.064 2.196 1.00 0.00 C ATOM 11 C SER A 2 -6.327 11.025 1.865 1.00 0.00 C ATOM 12 O SER A 2 -7.166 11.264 2.731 1.00 0.00 O ATOM 13 CB SER A 2 -4.482 9.956 3.190 1.00 0.00 C ATOM 14 OG SER A 2 -3.097 9.964 3.530 1.00 0.00 O ATOM 0 H SER A 2 -4.268 12.387 3.718 1.00 0.00 H new ATOM 0 HA SER A 2 -4.261 10.892 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.078 10.077 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.745 8.988 2.763 1.00 0.00 H new ATOM 0 HG SER A 2 -2.913 9.243 4.168 1.00 0.00 H new ATOM 15 N TYR A 3 -6.615 10.721 0.609 1.00 0.00 N ATOM 16 CA TYR A 3 -7.993 10.646 0.152 1.00 0.00 C ATOM 17 C TYR A 3 -8.279 9.295 -0.506 1.00 0.00 C ATOM 18 O TYR A 3 -7.484 8.810 -1.309 1.00 0.00 O ATOM 19 CB TYR A 3 -8.151 11.753 -0.894 1.00 0.00 C ATOM 20 CG TYR A 3 -9.539 11.810 -1.535 1.00 0.00 C ATOM 21 CD1 TYR A 3 -10.533 12.576 -0.962 1.00 0.00 C ATOM 22 CD2 TYR A 3 -9.796 11.093 -2.685 1.00 0.00 C ATOM 23 CE1 TYR A 3 -11.839 12.629 -1.567 1.00 0.00 C ATOM 24 CE2 TYR A 3 -11.101 11.146 -3.289 1.00 0.00 C ATOM 25 CZ TYR A 3 -12.059 11.911 -2.700 1.00 0.00 C ATOM 26 OH TYR A 3 -13.292 11.961 -3.271 1.00 0.00 O ATOM 0 H TYR A 3 -5.917 10.523 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.682 10.760 0.989 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.939 12.714 -0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.406 11.608 -1.677 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.332 13.136 -0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.018 10.492 -3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.626 13.226 -1.130 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.315 10.591 -4.190 1.00 0.00 H new ATOM 0 HH TYR A 3 -13.303 11.400 -4.075 1.00 0.00 H new ATOM 27 N PRO A 4 -9.449 8.712 -0.132 1.00 0.00 N ATOM 28 CA PRO A 4 -9.852 7.427 -0.678 1.00 0.00 C ATOM 29 C PRO A 4 -10.345 7.571 -2.118 1.00 0.00 C ATOM 30 O PRO A 4 -11.343 8.248 -2.371 1.00 0.00 O ATOM 31 CB PRO A 4 -10.927 6.917 0.270 1.00 0.00 C ATOM 32 CG PRO A 4 -11.414 8.132 1.041 1.00 0.00 C ATOM 33 CD PRO A 4 -10.416 9.257 0.816 1.00 0.00 C ATOM 0 HA PRO A 4 -9.025 6.720 -0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.744 6.451 -0.281 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.526 6.161 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.406 8.428 0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.497 7.902 2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.905 10.145 0.416 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.934 9.551 1.748 1.00 0.00 H new ATOM 34 N GLY A 5 -9.625 6.928 -3.024 1.00 0.00 N ATOM 35 CA GLY A 5 -9.978 6.978 -4.434 1.00 0.00 C ATOM 36 C GLY A 5 -9.155 5.970 -5.240 1.00 0.00 C ATOM 37 O GLY A 5 -8.039 5.626 -4.856 1.00 0.00 O ATOM 0 H GLY A 5 -8.799 6.369 -2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -11.040 6.765 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.808 7.983 -4.820 1.00 0.00 H new ATOM 38 N CYS A 6 -9.740 5.525 -6.343 1.00 0.00 N ATOM 39 CA CYS A 6 -9.076 4.563 -7.206 1.00 0.00 C ATOM 40 C CYS A 6 -9.944 4.352 -8.448 1.00 0.00 C ATOM 41 O CYS A 6 -10.864 3.536 -8.435 1.00 0.00 O ATOM 42 CB CYS A 6 -8.793 3.249 -6.477 1.00 0.00 C ATOM 43 SG CYS A 6 -7.129 3.132 -5.721 1.00 0.00 S ATOM 0 H CYS A 6 -10.666 5.813 -6.658 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.103 4.952 -7.506 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.542 3.115 -5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.915 2.426 -7.181 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.921 1.914 -5.317 1.00 0.00 H new ATOM 44 N PRO A 7 -9.613 5.122 -9.519 1.00 0.00 N ATOM 45 CA PRO A 7 -10.353 5.027 -10.766 1.00 0.00 C ATOM 46 C PRO A 7 -9.985 3.750 -11.524 1.00 0.00 C ATOM 47 O PRO A 7 -9.183 2.949 -11.047 1.00 0.00 O ATOM 48 CB PRO A 7 -10.001 6.293 -11.529 1.00 0.00 C ATOM 49 CG PRO A 7 -8.728 6.824 -10.892 1.00 0.00 C ATOM 50 CD PRO A 7 -8.529 6.099 -9.571 1.00 0.00 C ATOM 0 HA PRO A 7 -11.430 4.957 -10.613 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.849 6.081 -12.587 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.806 7.025 -11.463 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.875 6.659 -11.550 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.802 7.899 -10.730 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.555 5.612 -9.529 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.577 6.789 -8.729 1.00 0.00 H new ATOM 51 N SER A 8 -10.590 3.600 -12.695 1.00 0.00 N ATOM 52 CA SER A 8 -10.337 2.435 -13.525 1.00 0.00 C ATOM 53 C SER A 8 -8.834 2.278 -13.763 1.00 0.00 C ATOM 54 O SER A 8 -8.354 1.177 -14.029 1.00 0.00 O ATOM 55 CB SER A 8 -11.076 2.538 -14.859 1.00 0.00 C ATOM 56 OG SER A 8 -12.487 2.657 -14.680 1.00 0.00 O ATOM 0 H SER A 8 -11.255 4.267 -13.088 1.00 0.00 H new ATOM 0 HA SER A 8 -10.710 1.555 -13.001 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.707 3.401 -15.413 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.860 1.656 -15.462 1.00 0.00 H new ATOM 0 HG SER A 8 -12.923 2.722 -15.555 1.00 0.00 H new ATOM 57 N SER A 9 -8.130 3.395 -13.654 1.00 0.00 N ATOM 58 CA SER A 9 -6.691 3.396 -13.853 1.00 0.00 C ATOM 59 C SER A 9 -5.987 2.902 -12.588 1.00 0.00 C ATOM 60 O SER A 9 -4.759 2.895 -12.518 1.00 0.00 O ATOM 61 CB SER A 9 -6.187 4.792 -14.228 1.00 0.00 C ATOM 62 OG SER A 9 -7.175 5.793 -14.003 1.00 0.00 O ATOM 0 H SER A 9 -8.530 4.306 -13.430 1.00 0.00 H new ATOM 0 HA SER A 9 -6.460 2.721 -14.678 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.296 5.025 -13.645 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.893 4.802 -15.278 1.00 0.00 H new ATOM 0 HG SER A 9 -6.815 6.670 -14.252 1.00 0.00 H new ATOM 63 N TYR A 10 -6.797 2.497 -11.619 1.00 0.00 N ATOM 64 CA TYR A 10 -6.265 2.002 -10.359 1.00 0.00 C ATOM 65 C TYR A 10 -7.117 0.849 -9.822 1.00 0.00 C ATOM 66 O TYR A 10 -7.918 1.038 -8.910 1.00 0.00 O ATOM 67 CB TYR A 10 -6.339 3.174 -9.380 1.00 0.00 C ATOM 68 CG TYR A 10 -5.262 4.238 -9.600 1.00 0.00 C ATOM 69 CD1 TYR A 10 -5.456 5.234 -10.535 1.00 0.00 C ATOM 70 CD2 TYR A 10 -4.097 4.202 -8.862 1.00 0.00 C ATOM 71 CE1 TYR A 10 -4.443 6.235 -10.742 1.00 0.00 C ATOM 72 CE2 TYR A 10 -3.083 5.203 -9.067 1.00 0.00 C ATOM 73 CZ TYR A 10 -3.306 6.171 -9.998 1.00 0.00 C ATOM 74 OH TYR A 10 -2.348 7.116 -10.193 1.00 0.00 O ATOM 0 H TYR A 10 -7.815 2.501 -11.681 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.248 1.631 -10.490 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.320 3.642 -9.463 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.254 2.791 -8.363 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.369 5.262 -11.112 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.946 3.422 -8.130 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.582 7.019 -11.471 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.167 5.186 -8.496 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.728 8.005 -10.031 1.00 0.00 H new ATOM 75 N ASP A 11 -6.913 -0.320 -10.414 1.00 0.00 N ATOM 76 CA ASP A 11 -7.650 -1.502 -10.005 1.00 0.00 C ATOM 77 C ASP A 11 -7.174 -1.943 -8.619 1.00 0.00 C ATOM 78 O ASP A 11 -6.750 -3.083 -8.438 1.00 0.00 O ATOM 79 CB ASP A 11 -7.413 -2.663 -10.976 1.00 0.00 C ATOM 80 CG ASP A 11 -8.229 -3.924 -10.688 1.00 0.00 C ATOM 81 OD1 ASP A 11 -9.416 -3.932 -11.192 1.00 0.00 O ATOM 82 OD2 ASP A 11 -7.754 -4.852 -10.017 1.00 0.00 O ATOM 0 H ASP A 11 -6.248 -0.472 -11.173 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.710 -1.249 -9.994 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.641 -2.324 -11.987 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.354 -2.922 -10.958 1.00 0.00 H new ATOM 83 N GLY A 12 -7.261 -1.016 -7.677 1.00 0.00 N ATOM 84 CA GLY A 12 -6.844 -1.293 -6.313 1.00 0.00 C ATOM 85 C GLY A 12 -5.447 -0.735 -6.041 1.00 0.00 C ATOM 86 O GLY A 12 -5.142 -0.334 -4.919 1.00 0.00 O ATOM 0 H GLY A 12 -7.614 -0.072 -7.831 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.557 -0.854 -5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.850 -2.369 -6.139 1.00 0.00 H new ATOM 87 N TYR A 13 -4.634 -0.725 -7.089 1.00 0.00 N ATOM 88 CA TYR A 13 -3.275 -0.223 -6.977 1.00 0.00 C ATOM 89 C TYR A 13 -2.575 -0.799 -5.746 1.00 0.00 C ATOM 90 O TYR A 13 -1.594 -0.235 -5.263 1.00 0.00 O ATOM 91 CB TYR A 13 -3.400 1.295 -6.813 1.00 0.00 C ATOM 92 CG TYR A 13 -2.195 2.078 -7.339 1.00 0.00 C ATOM 93 CD1 TYR A 13 -1.968 2.166 -8.697 1.00 0.00 C ATOM 94 CD2 TYR A 13 -1.336 2.698 -6.455 1.00 0.00 C ATOM 95 CE1 TYR A 13 -0.833 2.902 -9.192 1.00 0.00 C ATOM 96 CE2 TYR A 13 -0.202 3.436 -6.950 1.00 0.00 C ATOM 97 CZ TYR A 13 -0.008 3.500 -8.294 1.00 0.00 C ATOM 98 OH TYR A 13 1.063 4.197 -8.761 1.00 0.00 O ATOM 0 H TYR A 13 -4.891 -1.057 -8.019 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.689 -0.504 -7.852 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.296 1.634 -7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.538 1.526 -5.757 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.642 1.683 -9.389 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.514 2.630 -5.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.643 2.977 -10.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.478 3.927 -6.269 1.00 0.00 H new ATOM 0 HH TYR A 13 1.564 4.572 -8.006 1.00 0.00 H new ATOM 99 N CYS A 14 -3.108 -1.916 -5.272 1.00 0.00 N ATOM 100 CA CYS A 14 -2.547 -2.577 -4.105 1.00 0.00 C ATOM 101 C CYS A 14 -2.396 -4.067 -4.423 1.00 0.00 C ATOM 102 O CYS A 14 -3.212 -4.636 -5.147 1.00 0.00 O ATOM 103 CB CYS A 14 -3.400 -2.343 -2.857 1.00 0.00 C ATOM 104 SG CYS A 14 -3.794 -0.590 -2.514 1.00 0.00 S ATOM 0 H CYS A 14 -3.922 -2.380 -5.675 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.568 -2.154 -3.880 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.333 -2.896 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.879 -2.759 -1.995 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.927 0.174 -3.109 1.00 0.00 H new ATOM 105 N LEU A 15 -1.349 -4.654 -3.865 1.00 0.00 N ATOM 106 CA LEU A 15 -1.081 -6.066 -4.079 1.00 0.00 C ATOM 107 C LEU A 15 -0.473 -6.665 -2.808 1.00 0.00 C ATOM 108 O LEU A 15 0.004 -5.935 -1.941 1.00 0.00 O ATOM 109 CB LEU A 15 -0.216 -6.265 -5.327 1.00 0.00 C ATOM 110 CG LEU A 15 0.621 -5.060 -5.760 1.00 0.00 C ATOM 111 CD1 LEU A 15 -0.273 -3.901 -6.202 1.00 0.00 C ATOM 112 CD2 LEU A 15 1.595 -4.645 -4.657 1.00 0.00 C ATOM 0 H LEU A 15 -0.676 -4.178 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.009 -6.604 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.456 -7.105 -5.149 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.866 -6.547 -6.155 1.00 0.00 H new ATOM 0 HG LEU A 15 1.218 -5.352 -6.624 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.348 -3.058 -6.505 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.890 -4.218 -7.043 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.915 -3.600 -5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.178 -3.786 -4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.036 -4.378 -3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.266 -5.474 -4.433 1.00 0.00 H new ATOM 113 N ASN A 16 -0.509 -7.988 -2.740 1.00 0.00 N ATOM 114 CA ASN A 16 0.032 -8.692 -1.590 1.00 0.00 C ATOM 115 C ASN A 16 -0.949 -8.583 -0.421 1.00 0.00 C ATOM 116 O ASN A 16 -1.345 -9.593 0.160 1.00 0.00 O ATOM 117 CB ASN A 16 1.363 -8.082 -1.149 1.00 0.00 C ATOM 118 CG ASN A 16 2.214 -7.684 -2.355 1.00 0.00 C ATOM 119 OD1 ASN A 16 2.181 -6.558 -2.825 1.00 0.00 O ATOM 120 ND2 ASN A 16 2.971 -8.666 -2.832 1.00 0.00 N ATOM 0 H ASN A 16 -0.904 -8.590 -3.462 1.00 0.00 H new ATOM 0 HA ASN A 16 0.188 -9.733 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.177 -7.207 -0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.909 -8.799 -0.535 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.572 -8.500 -3.639 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.951 -9.586 -2.391 1.00 0.00 H new ATOM 121 N GLY A 17 -1.317 -7.348 -0.112 1.00 0.00 N ATOM 122 CA GLY A 17 -2.245 -7.093 0.977 1.00 0.00 C ATOM 123 C GLY A 17 -2.199 -5.624 1.404 1.00 0.00 C ATOM 124 O GLY A 17 -1.548 -5.281 2.390 1.00 0.00 O ATOM 0 H GLY A 17 -0.989 -6.513 -0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.257 -7.354 0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.999 -7.730 1.826 1.00 0.00 H new ATOM 125 N GLY A 18 -2.899 -4.797 0.642 1.00 0.00 N ATOM 126 CA GLY A 18 -2.948 -3.374 0.929 1.00 0.00 C ATOM 127 C GLY A 18 -4.247 -2.753 0.413 1.00 0.00 C ATOM 128 O GLY A 18 -4.807 -3.213 -0.581 1.00 0.00 O ATOM 0 H GLY A 18 -3.437 -5.086 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.866 -3.214 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.095 -2.877 0.467 1.00 0.00 H new ATOM 129 N VAL A 19 -4.690 -1.717 1.112 1.00 0.00 N ATOM 130 CA VAL A 19 -5.913 -1.030 0.737 1.00 0.00 C ATOM 131 C VAL A 19 -5.576 0.118 -0.218 1.00 0.00 C ATOM 132 O VAL A 19 -4.479 0.673 -0.162 1.00 0.00 O ATOM 133 CB VAL A 19 -6.659 -0.567 1.989 1.00 0.00 C ATOM 134 CG1 VAL A 19 -8.069 -0.086 1.642 1.00 0.00 C ATOM 135 CG2 VAL A 19 -6.700 -1.676 3.043 1.00 0.00 C ATOM 0 H VAL A 19 -4.223 -1.338 1.936 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.584 -1.707 0.208 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.114 0.277 2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.577 0.237 2.551 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.007 0.749 0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.629 -0.901 1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.236 -1.322 3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.211 -2.548 2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.683 -1.949 3.323 1.00 0.00 H new ATOM 136 N CYS A 20 -6.538 0.439 -1.070 1.00 0.00 N ATOM 137 CA CYS A 20 -6.357 1.511 -2.032 1.00 0.00 C ATOM 138 C CYS A 20 -6.593 2.844 -1.320 1.00 0.00 C ATOM 139 O CYS A 20 -7.546 2.981 -0.554 1.00 0.00 O ATOM 140 CB CYS A 20 -7.274 1.341 -3.247 1.00 0.00 C ATOM 141 SG CYS A 20 -6.610 2.020 -4.810 1.00 0.00 S ATOM 0 H CYS A 20 -7.445 -0.025 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.339 1.485 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.477 0.279 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.228 1.823 -3.034 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.319 3.048 -5.172 1.00 0.00 H new ATOM 142 N MET A 21 -5.710 3.793 -1.598 1.00 0.00 N ATOM 143 CA MET A 21 -5.812 5.109 -0.992 1.00 0.00 C ATOM 144 C MET A 21 -5.125 6.166 -1.860 1.00 0.00 C ATOM 145 O MET A 21 -3.941 6.044 -2.171 1.00 0.00 O ATOM 146 CB MET A 21 -5.163 5.086 0.392 1.00 0.00 C ATOM 147 CG MET A 21 -6.025 5.829 1.415 1.00 0.00 C ATOM 148 SD MET A 21 -7.313 4.754 2.025 1.00 0.00 S ATOM 149 CE MET A 21 -8.131 5.863 3.158 1.00 0.00 C ATOM 0 H MET A 21 -4.922 3.676 -2.234 1.00 0.00 H new ATOM 0 HA MET A 21 -6.867 5.367 -0.904 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.020 4.054 0.713 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.175 5.545 0.342 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.405 6.174 2.243 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.466 6.714 0.957 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.968 5.348 3.631 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.425 6.187 3.923 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.500 6.732 2.614 1.00 0.00 H new ATOM 150 N HIS A 22 -5.898 7.179 -2.227 1.00 0.00 N ATOM 151 CA HIS A 22 -5.378 8.254 -3.052 1.00 0.00 C ATOM 152 C HIS A 22 -4.801 9.354 -2.159 1.00 0.00 C ATOM 153 O HIS A 22 -5.214 9.505 -1.010 1.00 0.00 O ATOM 154 CB HIS A 22 -6.455 8.772 -4.009 1.00 0.00 C ATOM 155 CG HIS A 22 -5.956 9.798 -4.997 1.00 0.00 C ATOM 156 ND1 HIS A 22 -4.833 9.818 -5.772 1.00 0.00 N flip ATOM 157 CD2 HIS A 22 -6.639 10.968 -5.275 1.00 0.00 C flip ATOM 158 CE1 HIS A 22 -4.832 10.938 -6.482 1.00 0.00 C flip ATOM 159 NE2 HIS A 22 -5.952 11.653 -6.174 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.880 7.277 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.567 7.879 -3.676 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.875 7.929 -4.557 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.266 9.209 -3.425 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.115 9.094 -5.800 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.576 11.271 -4.832 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.070 11.235 -7.188 1.00 0.00 H new ATOM 160 N ILE A 23 -3.856 10.093 -2.720 1.00 0.00 N ATOM 161 CA ILE A 23 -3.218 11.174 -1.989 1.00 0.00 C ATOM 162 C ILE A 23 -3.521 12.503 -2.684 1.00 0.00 C ATOM 163 O ILE A 23 -4.037 12.521 -3.800 1.00 0.00 O ATOM 164 CB ILE A 23 -1.723 10.896 -1.820 1.00 0.00 C ATOM 165 CG1 ILE A 23 -1.399 9.432 -2.124 1.00 0.00 C ATOM 166 CG2 ILE A 23 -1.242 11.313 -0.429 1.00 0.00 C ATOM 167 CD1 ILE A 23 0.113 9.203 -2.168 1.00 0.00 C ATOM 0 H ILE A 23 -3.516 9.964 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.623 11.242 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.179 11.502 -2.544 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.845 8.791 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.841 9.149 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.176 11.105 -0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.417 12.380 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.789 10.752 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.316 8.154 -2.386 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.553 9.827 -2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.549 9.464 -1.204 1.00 0.00 H new ATOM 168 N GLU A 24 -3.192 13.584 -1.992 1.00 0.00 N ATOM 169 CA GLU A 24 -3.423 14.915 -2.527 1.00 0.00 C ATOM 170 C GLU A 24 -2.109 15.695 -2.596 1.00 0.00 C ATOM 171 O GLU A 24 -1.052 15.169 -2.252 1.00 0.00 O ATOM 172 CB GLU A 24 -4.465 15.666 -1.697 1.00 0.00 C ATOM 173 CG GLU A 24 -5.883 15.348 -2.178 1.00 0.00 C ATOM 174 CD GLU A 24 -6.803 16.560 -2.008 1.00 0.00 C ATOM 175 OE1 GLU A 24 -6.529 17.435 -1.175 1.00 0.00 O ATOM 176 OE2 GLU A 24 -7.835 16.572 -2.782 1.00 0.00 O ATOM 0 H GLU A 24 -2.767 13.565 -1.065 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.816 14.816 -3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.364 15.393 -0.647 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.286 16.739 -1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.857 15.050 -3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.281 14.503 -1.616 1.00 0.00 H new ATOM 177 N SER A 25 -2.220 16.938 -3.040 1.00 0.00 N ATOM 178 CA SER A 25 -1.053 17.797 -3.158 1.00 0.00 C ATOM 179 C SER A 25 -0.410 17.620 -4.534 1.00 0.00 C ATOM 180 O SER A 25 0.189 18.553 -5.069 1.00 0.00 O ATOM 181 CB SER A 25 -0.037 17.499 -2.054 1.00 0.00 C ATOM 182 OG SER A 25 0.814 18.614 -1.798 1.00 0.00 O ATOM 0 H SER A 25 -3.099 17.371 -3.322 1.00 0.00 H new ATOM 0 HA SER A 25 -1.377 18.832 -3.047 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.564 17.227 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.568 16.639 -2.340 1.00 0.00 H new ATOM 0 HG SER A 25 1.448 18.385 -1.086 1.00 0.00 H new ATOM 183 N LEU A 26 -0.554 16.416 -5.070 1.00 0.00 N ATOM 184 CA LEU A 26 0.008 16.105 -6.374 1.00 0.00 C ATOM 185 C LEU A 26 -0.854 15.038 -7.052 1.00 0.00 C ATOM 186 O LEU A 26 -0.414 14.391 -8.001 1.00 0.00 O ATOM 187 CB LEU A 26 1.481 15.714 -6.245 1.00 0.00 C ATOM 188 CG LEU A 26 2.484 16.652 -6.917 1.00 0.00 C ATOM 189 CD1 LEU A 26 3.871 16.519 -6.283 1.00 0.00 C ATOM 190 CD2 LEU A 26 2.521 16.424 -8.429 1.00 0.00 C ATOM 0 H LEU A 26 -1.052 15.645 -4.625 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.008 16.986 -7.016 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.728 15.649 -5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.610 14.716 -6.664 1.00 0.00 H new ATOM 0 HG LEU A 26 2.153 17.678 -6.754 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.565 17.197 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.813 16.771 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.224 15.494 -6.393 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.242 17.104 -8.882 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.814 15.394 -8.635 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.533 16.611 -8.849 1.00 0.00 H new ATOM 191 N ASP A 27 -2.066 14.887 -6.538 1.00 0.00 N ATOM 192 CA ASP A 27 -2.993 13.910 -7.084 1.00 0.00 C ATOM 193 C ASP A 27 -2.296 12.552 -7.184 1.00 0.00 C ATOM 194 O ASP A 27 -2.504 11.813 -8.145 1.00 0.00 O ATOM 195 CB ASP A 27 -3.455 14.311 -8.486 1.00 0.00 C ATOM 196 CG ASP A 27 -4.611 15.312 -8.527 1.00 0.00 C ATOM 197 OD1 ASP A 27 -5.162 15.692 -7.483 1.00 0.00 O ATOM 198 OD2 ASP A 27 -4.946 15.708 -9.706 1.00 0.00 O ATOM 0 H ASP A 27 -2.427 15.424 -5.750 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.857 13.859 -6.422 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.607 14.736 -9.023 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.754 13.412 -9.024 1.00 0.00 H new ATOM 199 N SER A 28 -1.481 12.265 -6.180 1.00 0.00 N ATOM 200 CA SER A 28 -0.750 11.009 -6.143 1.00 0.00 C ATOM 201 C SER A 28 -1.622 9.916 -5.522 1.00 0.00 C ATOM 202 O SER A 28 -2.548 10.208 -4.769 1.00 0.00 O ATOM 203 CB SER A 28 0.557 11.155 -5.362 1.00 0.00 C ATOM 204 OG SER A 28 1.013 9.906 -4.848 1.00 0.00 O ATOM 0 H SER A 28 -1.310 12.881 -5.385 1.00 0.00 H new ATOM 0 HA SER A 28 -0.499 10.728 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.322 11.581 -6.011 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.412 11.855 -4.539 1.00 0.00 H new ATOM 0 HG SER A 28 1.882 10.029 -4.412 1.00 0.00 H new ATOM 205 N TYR A 29 -1.294 8.678 -5.862 1.00 0.00 N ATOM 206 CA TYR A 29 -2.034 7.539 -5.345 1.00 0.00 C ATOM 207 C TYR A 29 -1.135 6.643 -4.490 1.00 0.00 C ATOM 208 O TYR A 29 0.057 6.516 -4.758 1.00 0.00 O ATOM 209 CB TYR A 29 -2.501 6.751 -6.571 1.00 0.00 C ATOM 210 CG TYR A 29 -3.677 7.391 -7.311 1.00 0.00 C ATOM 211 CD1 TYR A 29 -3.446 8.353 -8.273 1.00 0.00 C ATOM 212 CD2 TYR A 29 -4.969 7.005 -7.019 1.00 0.00 C ATOM 213 CE1 TYR A 29 -4.552 8.955 -8.971 1.00 0.00 C ATOM 214 CE2 TYR A 29 -6.076 7.605 -7.717 1.00 0.00 C ATOM 215 CZ TYR A 29 -5.813 8.551 -8.657 1.00 0.00 C ATOM 216 OH TYR A 29 -6.859 9.120 -9.316 1.00 0.00 O ATOM 0 H TYR A 29 -0.526 8.439 -6.489 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.862 7.870 -4.719 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.665 6.645 -7.262 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.785 5.746 -6.258 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.435 8.655 -8.503 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.150 6.252 -6.266 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.385 9.709 -9.726 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.092 7.310 -7.499 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.575 9.380 -10.217 1.00 0.00 H new ATOM 217 N THR A 30 -1.745 6.045 -3.476 1.00 0.00 N ATOM 218 CA THR A 30 -1.017 5.166 -2.580 1.00 0.00 C ATOM 219 C THR A 30 -1.865 3.941 -2.227 1.00 0.00 C ATOM 220 O THR A 30 -2.904 3.705 -2.841 1.00 0.00 O ATOM 221 CB THR A 30 -0.593 5.982 -1.357 1.00 0.00 C ATOM 222 OG1 THR A 30 0.242 5.095 -0.617 1.00 0.00 O ATOM 223 CG2 THR A 30 -1.761 6.269 -0.411 1.00 0.00 C ATOM 0 H THR A 30 -2.735 6.153 -3.257 1.00 0.00 H new ATOM 0 HA THR A 30 -0.118 4.775 -3.056 1.00 0.00 H new ATOM 0 HB THR A 30 -0.151 6.923 -1.686 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.562 5.546 0.192 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.406 6.850 0.440 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.528 6.833 -0.941 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.182 5.328 -0.057 1.00 0.00 H new ATOM 224 N CYS A 31 -1.388 3.194 -1.241 1.00 0.00 N ATOM 225 CA CYS A 31 -2.090 2.000 -0.803 1.00 0.00 C ATOM 226 C CYS A 31 -1.713 1.731 0.656 1.00 0.00 C ATOM 227 O CYS A 31 -0.538 1.790 1.018 1.00 0.00 O ATOM 228 CB CYS A 31 -1.783 0.801 -1.701 1.00 0.00 C ATOM 229 SG CYS A 31 -3.031 0.477 -3.000 1.00 0.00 S ATOM 0 H CYS A 31 -0.525 3.393 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.166 2.159 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.816 0.960 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.689 -0.088 -1.077 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.037 -0.166 -2.485 1.00 0.00 H new ATOM 230 N ASN A 32 -2.730 1.443 1.453 1.00 0.00 N ATOM 231 CA ASN A 32 -2.521 1.165 2.865 1.00 0.00 C ATOM 232 C ASN A 32 -1.812 -0.183 3.014 1.00 0.00 C ATOM 233 O ASN A 32 -2.425 -1.234 2.832 1.00 0.00 O ATOM 234 CB ASN A 32 -3.852 1.086 3.614 1.00 0.00 C ATOM 235 CG ASN A 32 -4.752 2.273 3.262 1.00 0.00 C ATOM 236 OD1 ASN A 32 -4.338 3.235 2.636 1.00 0.00 O ATOM 237 ND2 ASN A 32 -6.001 2.151 3.699 1.00 0.00 N ATOM 0 H ASN A 32 -3.702 1.396 1.149 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.921 1.973 3.283 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.359 0.154 3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.668 1.071 4.688 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.680 2.890 3.516 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.281 1.318 4.217 1.00 0.00 H new ATOM 238 N CYS A 33 -0.531 -0.107 3.345 1.00 0.00 N ATOM 239 CA CYS A 33 0.267 -1.311 3.521 1.00 0.00 C ATOM 240 C CYS A 33 0.188 -1.727 4.991 1.00 0.00 C ATOM 241 O CYS A 33 -0.702 -1.288 5.719 1.00 0.00 O ATOM 242 CB CYS A 33 1.711 -1.100 3.064 1.00 0.00 C ATOM 243 SG CYS A 33 1.901 -0.059 1.572 1.00 0.00 S ATOM 0 H CYS A 33 -0.026 0.766 3.496 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.130 -2.111 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.273 -0.646 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.162 -2.073 2.870 1.00 0.00 H new ATOM 244 N VAL A 34 1.132 -2.569 5.386 1.00 0.00 N ATOM 245 CA VAL A 34 1.180 -3.050 6.755 1.00 0.00 C ATOM 246 C VAL A 34 2.638 -3.285 7.157 1.00 0.00 C ATOM 247 O VAL A 34 3.552 -2.980 6.395 1.00 0.00 O ATOM 248 CB VAL A 34 0.312 -4.301 6.902 1.00 0.00 C ATOM 249 CG1 VAL A 34 -1.059 -4.097 6.253 1.00 0.00 C ATOM 250 CG2 VAL A 34 1.014 -5.529 6.322 1.00 0.00 C ATOM 0 H VAL A 34 1.870 -2.930 4.781 1.00 0.00 H new ATOM 0 HA VAL A 34 0.770 -2.304 7.436 1.00 0.00 H new ATOM 0 HB VAL A 34 0.157 -4.476 7.967 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.656 -5.001 6.372 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.568 -3.261 6.733 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.931 -3.884 5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.374 -6.404 6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.215 -5.367 5.263 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.954 -5.693 6.849 1.00 0.00 H new ATOM 251 N ILE A 35 2.809 -3.825 8.356 1.00 0.00 N ATOM 252 CA ILE A 35 4.139 -4.103 8.868 1.00 0.00 C ATOM 253 C ILE A 35 4.993 -4.715 7.754 1.00 0.00 C ATOM 254 O ILE A 35 4.550 -5.626 7.059 1.00 0.00 O ATOM 255 CB ILE A 35 4.058 -4.970 10.126 1.00 0.00 C ATOM 256 CG1 ILE A 35 4.160 -4.113 11.390 1.00 0.00 C ATOM 257 CG2 ILE A 35 5.113 -6.078 10.098 1.00 0.00 C ATOM 258 CD1 ILE A 35 4.619 -4.950 12.585 1.00 0.00 C ATOM 0 H ILE A 35 2.048 -4.077 8.987 1.00 0.00 H new ATOM 0 HA ILE A 35 4.629 -3.179 9.175 1.00 0.00 H new ATOM 0 HB ILE A 35 3.082 -5.455 10.144 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.861 -3.295 11.224 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.191 -3.663 11.607 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.033 -6.679 11.004 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.952 -6.712 9.226 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.107 -5.633 10.044 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.683 -4.317 13.470 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.903 -5.752 12.764 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.599 -5.379 12.374 1.00 0.00 H new ATOM 259 N GLY A 36 6.200 -4.186 7.621 1.00 0.00 N ATOM 260 CA GLY A 36 7.119 -4.668 6.605 1.00 0.00 C ATOM 261 C GLY A 36 6.600 -4.351 5.202 1.00 0.00 C ATOM 262 O GLY A 36 7.382 -4.063 4.296 1.00 0.00 O ATOM 0 H GLY A 36 6.563 -3.429 8.200 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.097 -4.209 6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.253 -5.744 6.712 1.00 0.00 H new ATOM 263 N TYR A 37 5.284 -4.413 5.065 1.00 0.00 N ATOM 264 CA TYR A 37 4.649 -4.136 3.786 1.00 0.00 C ATOM 265 C TYR A 37 4.580 -2.630 3.525 1.00 0.00 C ATOM 266 O TYR A 37 3.938 -1.896 4.273 1.00 0.00 O ATOM 267 CB TYR A 37 3.227 -4.689 3.891 1.00 0.00 C ATOM 268 CG TYR A 37 3.128 -6.198 3.658 1.00 0.00 C ATOM 269 CD1 TYR A 37 3.008 -6.691 2.375 1.00 0.00 C ATOM 270 CD2 TYR A 37 3.159 -7.066 4.729 1.00 0.00 C ATOM 271 CE1 TYR A 37 2.914 -8.111 2.152 1.00 0.00 C ATOM 272 CE2 TYR A 37 3.064 -8.485 4.510 1.00 0.00 C ATOM 273 CZ TYR A 37 2.947 -8.938 3.233 1.00 0.00 C ATOM 274 OH TYR A 37 2.858 -10.279 3.025 1.00 0.00 O ATOM 0 H TYR A 37 4.639 -4.651 5.818 1.00 0.00 H new ATOM 0 HA TYR A 37 5.213 -4.589 2.971 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.830 -4.457 4.879 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.595 -4.177 3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.984 -6.011 1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.255 -6.680 5.733 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.820 -8.510 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.085 -9.175 5.341 1.00 0.00 H new ATOM 0 HH TYR A 37 2.896 -10.747 3.885 1.00 0.00 H new ATOM 275 N SER A 38 5.252 -2.214 2.459 1.00 0.00 N ATOM 276 CA SER A 38 5.273 -0.811 2.089 1.00 0.00 C ATOM 277 C SER A 38 5.486 -0.670 0.580 1.00 0.00 C ATOM 278 O SER A 38 5.254 -1.613 -0.173 1.00 0.00 O ATOM 279 CB SER A 38 6.365 -0.056 2.852 1.00 0.00 C ATOM 280 OG SER A 38 7.669 -0.403 2.397 1.00 0.00 O ATOM 0 H SER A 38 5.785 -2.826 1.841 1.00 0.00 H new ATOM 0 HA SER A 38 4.311 -0.373 2.356 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.214 1.017 2.735 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.282 -0.275 3.916 1.00 0.00 H new ATOM 0 HG SER A 38 8.338 0.100 2.906 1.00 0.00 H new ATOM 281 N GLY A 39 5.928 0.515 0.185 1.00 0.00 N ATOM 282 CA GLY A 39 6.175 0.791 -1.221 1.00 0.00 C ATOM 283 C GLY A 39 4.861 0.977 -1.983 1.00 0.00 C ATOM 284 O GLY A 39 3.938 0.179 -1.836 1.00 0.00 O ATOM 0 H GLY A 39 6.122 1.295 0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.785 1.689 -1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.742 -0.029 -1.662 1.00 0.00 H new ATOM 285 N ASP A 40 4.822 2.034 -2.780 1.00 0.00 N ATOM 286 CA ASP A 40 3.636 2.334 -3.565 1.00 0.00 C ATOM 287 C ASP A 40 2.963 1.027 -3.983 1.00 0.00 C ATOM 288 O ASP A 40 3.554 0.222 -4.701 1.00 0.00 O ATOM 289 CB ASP A 40 3.998 3.107 -4.835 1.00 0.00 C ATOM 290 CG ASP A 40 5.042 2.431 -5.727 1.00 0.00 C ATOM 291 OD1 ASP A 40 6.231 2.364 -5.380 1.00 0.00 O ATOM 292 OD2 ASP A 40 4.586 1.956 -6.837 1.00 0.00 O ATOM 0 H ASP A 40 5.591 2.693 -2.899 1.00 0.00 H new ATOM 0 HA ASP A 40 2.969 2.940 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.091 3.264 -5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.368 4.092 -4.550 1.00 0.00 H new ATOM 293 N ARG A 41 1.735 0.855 -3.516 1.00 0.00 N ATOM 294 CA ARG A 41 0.974 -0.342 -3.832 1.00 0.00 C ATOM 295 C ARG A 41 1.307 -1.460 -2.843 1.00 0.00 C ATOM 296 O ARG A 41 1.008 -2.627 -3.094 1.00 0.00 O ATOM 297 CB ARG A 41 1.271 -0.823 -5.253 1.00 0.00 C ATOM 298 CG ARG A 41 1.229 0.340 -6.246 1.00 0.00 C ATOM 299 CD ARG A 41 2.302 0.177 -7.327 1.00 0.00 C ATOM 300 NE ARG A 41 2.090 -1.091 -8.063 1.00 0.00 N ATOM 301 CZ ARG A 41 1.470 -1.176 -9.258 1.00 0.00 C ATOM 302 NH1 ARG A 41 2.187 -1.056 -10.360 1.00 0.00 N ATOM 303 NH2 ARG A 41 0.138 -1.384 -9.327 1.00 0.00 N ATOM 0 H ARG A 41 1.248 1.525 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.084 -0.091 -3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 41 2.253 -1.296 -5.283 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.543 -1.581 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.244 0.391 -6.711 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.381 1.281 -5.717 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.265 1.019 -8.018 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.292 0.182 -6.872 1.00 0.00 H new ATOM 0 HE ARG A 41 2.434 -1.953 -7.640 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.193 -0.902 -10.299 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.735 -1.118 -11.272 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.408 -1.478 -8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.322 -1.447 -10.235 1.00 0.00 H new ATOM 304 N CYS A 42 1.922 -1.064 -1.737 1.00 0.00 N ATOM 305 CA CYS A 42 2.298 -2.019 -0.709 1.00 0.00 C ATOM 306 C CYS A 42 2.848 -3.272 -1.393 1.00 0.00 C ATOM 307 O CYS A 42 2.307 -4.364 -1.224 1.00 0.00 O ATOM 308 CB CYS A 42 1.125 -2.343 0.218 1.00 0.00 C ATOM 309 SG CYS A 42 0.056 -0.916 0.631 1.00 0.00 S ATOM 0 H CYS A 42 2.169 -0.096 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 42 3.070 -1.586 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.513 -3.114 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.517 -2.765 1.143 1.00 0.00 H new ATOM 310 N GLN A 43 3.915 -3.073 -2.152 1.00 0.00 N ATOM 311 CA GLN A 43 4.543 -4.174 -2.862 1.00 0.00 C ATOM 312 C GLN A 43 5.764 -4.676 -2.090 1.00 0.00 C ATOM 313 O GLN A 43 6.072 -5.867 -2.117 1.00 0.00 O ATOM 314 CB GLN A 43 4.928 -3.759 -4.284 1.00 0.00 C ATOM 315 CG GLN A 43 6.379 -4.131 -4.591 1.00 0.00 C ATOM 316 CD GLN A 43 6.827 -3.543 -5.931 1.00 0.00 C ATOM 317 OE1 GLN A 43 6.604 -4.103 -6.990 1.00 0.00 O ATOM 318 NE2 GLN A 43 7.467 -2.381 -5.823 1.00 0.00 N ATOM 0 H GLN A 43 4.361 -2.166 -2.291 1.00 0.00 H new ATOM 0 HA GLN A 43 3.824 -4.990 -2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.265 -4.245 -5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 43 4.792 -2.684 -4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.028 -3.765 -3.795 1.00 0.00 H new ATOM 0 HG3 GLN A 43 6.483 -5.216 -4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.620 -1.967 -4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.804 -1.905 -6.660 1.00 0.00 H new ATOM 319 N THR A 44 6.425 -3.744 -1.419 1.00 0.00 N ATOM 320 CA THR A 44 7.605 -4.079 -0.640 1.00 0.00 C ATOM 321 C THR A 44 7.217 -4.909 0.586 1.00 0.00 C ATOM 322 O THR A 44 6.945 -4.358 1.652 1.00 0.00 O ATOM 323 CB THR A 44 8.324 -2.776 -0.289 1.00 0.00 C ATOM 324 OG1 THR A 44 8.658 -2.211 -1.552 1.00 0.00 O ATOM 325 CG2 THR A 44 9.678 -3.016 0.382 1.00 0.00 C ATOM 0 H THR A 44 6.166 -2.758 -1.399 1.00 0.00 H new ATOM 0 HA THR A 44 8.292 -4.703 -1.211 1.00 0.00 H new ATOM 0 HB THR A 44 7.693 -2.181 0.371 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.127 -1.361 -1.417 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.146 -2.058 0.610 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.532 -3.578 1.305 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.322 -3.583 -0.290 1.00 0.00 H new ATOM 326 N ARG A 45 7.203 -6.219 0.394 1.00 0.00 N ATOM 327 CA ARG A 45 6.854 -7.130 1.470 1.00 0.00 C ATOM 328 C ARG A 45 7.886 -7.043 2.596 1.00 0.00 C ATOM 329 O ARG A 45 9.069 -6.817 2.343 1.00 0.00 O ATOM 330 CB ARG A 45 6.778 -8.572 0.969 1.00 0.00 C ATOM 331 CG ARG A 45 5.405 -9.184 1.260 1.00 0.00 C ATOM 332 CD ARG A 45 5.428 -10.701 1.068 1.00 0.00 C ATOM 333 NE ARG A 45 5.641 -11.027 -0.361 1.00 0.00 N ATOM 334 CZ ARG A 45 6.698 -11.725 -0.828 1.00 0.00 C ATOM 335 NH1 ARG A 45 7.829 -11.090 -1.199 1.00 0.00 N ATOM 336 NH2 ARG A 45 6.607 -13.040 -0.917 1.00 0.00 N ATOM 0 H ARG A 45 7.428 -6.672 -0.492 1.00 0.00 H new ATOM 0 HA ARG A 45 5.874 -6.836 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.972 -8.599 -0.103 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.555 -9.168 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.107 -8.948 2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.659 -8.742 0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.222 -11.140 1.672 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.489 -11.134 1.412 1.00 0.00 H new ATOM 0 HE ARG A 45 4.946 -10.704 -1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.890 -10.074 -1.128 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.623 -11.626 -1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.748 -13.512 -0.635 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.396 -13.583 -1.268 1.00 0.00 H new