USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 458 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 63 ASN : amide:sc= -1.99 K(o=-2.5,f=-7.2!) USER MOD Set 1.2: A 64 THR OG1 : rot -160:sc= -0.471 USER MOD Set 2.1: A 1 ARG N :NH3+ -118:sc= -3.17! (180deg=-7.48!) USER MOD Set 2.2: A 17 GLN :FLIP amide:sc= 0.606 F(o=-3.3,f=-2.6) USER MOD Set 3.1: A 6 ASN :FLIP amide:sc= -16.1! C(o=-27!,f=-25!) USER MOD Set 3.2: A 8 HIS : no HD1:sc= -9.3! C(o=-25!,f=-32!) USER MOD Single : A 4 TYR OH : rot -135:sc= -1.1 USER MOD Single : A 10 THR OG1 : rot -82:sc= -1.02 USER MOD Single : A 11 GLN : amide:sc= -0.276 K(o=-0.28,f=-2.9!) USER MOD Single : A 12 THR OG1 : rot -150:sc= -1.11 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0337 USER MOD Single : A 27 ASN : amide:sc= -0.517 K(o=-0.52,f=-4.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 63:sc= 1.04 USER MOD Single : A 49 ASN :FLIP amide:sc= -1.19! C(o=-2.2!,f=-1.2!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 76:sc= -1.83! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -26:sc= 0.152 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.045 14.951 -1.491 1.00 0.00 N ATOM 2 CA ARG A 1 2.287 13.481 -1.499 1.00 0.00 C ATOM 3 C ARG A 1 2.377 12.964 -0.058 1.00 0.00 C ATOM 4 O ARG A 1 3.009 13.567 0.787 1.00 0.00 O ATOM 5 CB ARG A 1 3.584 13.192 -2.264 1.00 0.00 C ATOM 6 CG ARG A 1 4.797 13.360 -1.341 1.00 0.00 C ATOM 7 CD ARG A 1 4.893 14.817 -0.879 1.00 0.00 C ATOM 8 NE ARG A 1 5.140 15.696 -2.057 1.00 0.00 N ATOM 9 CZ ARG A 1 6.130 16.547 -2.039 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.357 16.119 -1.916 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.894 17.826 -2.145 1.00 0.00 N ATOM 0 H1 ARG A 1 1.133 15.155 -1.946 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.027 15.294 -0.510 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.807 15.431 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 1 1.462 12.969 -1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.560 12.178 -2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.670 13.868 -3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.705 12.700 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.708 13.073 -1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.971 15.112 -0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.699 14.927 -0.154 1.00 0.00 H new ATOM 0 HE ARG A 1 4.536 15.633 -2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.543 15.119 -1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.130 16.784 -1.902 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.936 18.161 -2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.668 18.490 -2.131 1.00 0.00 H new ATOM 27 N GLU A 2 1.740 11.859 0.232 1.00 0.00 N ATOM 28 CA GLU A 2 1.784 11.322 1.624 1.00 0.00 C ATOM 29 C GLU A 2 1.828 9.790 1.608 1.00 0.00 C ATOM 30 O GLU A 2 0.838 9.133 1.862 1.00 0.00 O ATOM 31 CB GLU A 2 0.538 11.785 2.381 1.00 0.00 C ATOM 32 CG GLU A 2 0.880 13.013 3.226 1.00 0.00 C ATOM 33 CD GLU A 2 0.666 14.281 2.396 1.00 0.00 C ATOM 34 OE1 GLU A 2 -0.126 14.233 1.471 1.00 0.00 O ATOM 35 OE2 GLU A 2 1.300 15.278 2.701 1.00 0.00 O ATOM 0 H GLU A 2 1.194 11.308 -0.431 1.00 0.00 H new ATOM 0 HA GLU A 2 2.682 11.693 2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.259 12.025 1.678 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.169 10.983 3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.254 13.040 4.118 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.915 12.958 3.565 1.00 0.00 H new ATOM 42 N CYS A 3 2.966 9.213 1.335 1.00 0.00 N ATOM 43 CA CYS A 3 3.062 7.725 1.330 1.00 0.00 C ATOM 44 C CYS A 3 4.488 7.305 1.696 1.00 0.00 C ATOM 45 O CYS A 3 4.684 6.332 2.392 1.00 0.00 O ATOM 46 CB CYS A 3 2.685 7.178 -0.050 1.00 0.00 C ATOM 47 SG CYS A 3 1.038 7.786 -0.513 1.00 0.00 S ATOM 0 H CYS A 3 3.832 9.706 1.116 1.00 0.00 H new ATOM 0 HA CYS A 3 2.369 7.316 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.421 7.491 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.691 6.088 -0.035 1.00 0.00 H new ATOM 52 N TYR A 4 5.469 8.052 1.243 1.00 0.00 N ATOM 53 CA TYR A 4 6.918 7.761 1.554 1.00 0.00 C ATOM 54 C TYR A 4 7.052 7.029 2.875 1.00 0.00 C ATOM 55 O TYR A 4 7.291 7.643 3.895 1.00 0.00 O ATOM 56 CB TYR A 4 7.671 9.075 1.718 1.00 0.00 C ATOM 57 CG TYR A 4 6.691 10.193 2.050 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.721 9.993 3.041 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.755 11.412 1.366 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.812 11.012 3.346 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.847 12.433 1.672 1.00 0.00 C ATOM 62 CZ TYR A 4 4.875 12.230 2.662 1.00 0.00 C ATOM 63 OH TYR A 4 3.980 13.237 2.964 1.00 0.00 O ATOM 0 H TYR A 4 5.327 8.873 0.655 1.00 0.00 H new ATOM 0 HA TYR A 4 7.315 7.157 0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.414 8.983 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 4 8.211 9.312 0.801 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.675 9.052 3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.504 11.565 0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.063 10.858 4.109 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.895 13.375 1.146 1.00 0.00 H new ATOM 0 HH TYR A 4 3.630 13.623 2.134 1.00 0.00 H new ATOM 73 N LEU A 5 6.885 5.745 2.896 1.00 0.00 N ATOM 74 CA LEU A 5 6.970 5.047 4.177 1.00 0.00 C ATOM 75 C LEU A 5 7.396 3.591 4.005 1.00 0.00 C ATOM 76 O LEU A 5 8.536 3.241 4.238 1.00 0.00 O ATOM 77 CB LEU A 5 5.601 5.126 4.817 1.00 0.00 C ATOM 78 CG LEU A 5 5.354 6.564 5.289 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.949 6.672 5.884 1.00 0.00 C ATOM 80 CD2 LEU A 5 6.387 6.936 6.355 1.00 0.00 C ATOM 0 H LEU A 5 6.695 5.159 2.083 1.00 0.00 H new ATOM 0 HA LEU A 5 7.728 5.517 4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.834 4.827 4.103 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.539 4.437 5.659 1.00 0.00 H new ATOM 0 HG LEU A 5 5.444 7.244 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.774 7.694 6.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.212 6.407 5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.859 5.992 6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.212 7.958 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.297 6.256 7.202 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.389 6.860 5.933 1.00 0.00 H new ATOM 92 N ASN A 6 6.477 2.741 3.622 1.00 0.00 N ATOM 93 CA ASN A 6 6.801 1.293 3.449 1.00 0.00 C ATOM 94 C ASN A 6 8.226 1.135 2.912 1.00 0.00 C ATOM 95 O ASN A 6 8.692 1.954 2.146 1.00 0.00 O ATOM 96 CB ASN A 6 5.814 0.668 2.461 1.00 0.00 C ATOM 97 CG ASN A 6 5.342 -0.686 2.996 1.00 0.00 C ATOM 98 OD1 ASN A 6 4.829 -1.558 2.171 1.00 0.00 O flip ATOM 99 ND2 ASN A 6 5.439 -0.953 4.178 1.00 0.00 N flip ATOM 0 H ASN A 6 5.509 2.991 3.420 1.00 0.00 H new ATOM 0 HA ASN A 6 6.726 0.792 4.414 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.961 1.330 2.315 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.289 0.541 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.840 -0.272 4.823 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.120 -1.858 4.524 1.00 0.00 H new ATOM 106 N PRO A 7 8.875 0.078 3.332 1.00 0.00 N ATOM 107 CA PRO A 7 10.250 -0.222 2.908 1.00 0.00 C ATOM 108 C PRO A 7 10.244 -0.791 1.489 1.00 0.00 C ATOM 109 O PRO A 7 11.271 -1.141 0.943 1.00 0.00 O ATOM 110 CB PRO A 7 10.720 -1.269 3.922 1.00 0.00 C ATOM 111 CG PRO A 7 9.441 -1.915 4.506 1.00 0.00 C ATOM 112 CD PRO A 7 8.295 -0.916 4.258 1.00 0.00 C ATOM 0 HA PRO A 7 10.900 0.653 2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.350 -2.019 3.443 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.316 -0.807 4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 7 9.234 -2.870 4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.558 -2.114 5.571 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.426 -1.408 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.965 -0.450 5.186 1.00 0.00 H new ATOM 120 N HIS A 8 9.088 -0.881 0.887 1.00 0.00 N ATOM 121 CA HIS A 8 9.011 -1.422 -0.494 1.00 0.00 C ATOM 122 C HIS A 8 8.958 -0.263 -1.487 1.00 0.00 C ATOM 123 O HIS A 8 8.245 -0.307 -2.470 1.00 0.00 O ATOM 124 CB HIS A 8 7.752 -2.274 -0.646 1.00 0.00 C ATOM 125 CG HIS A 8 7.486 -3.050 0.618 1.00 0.00 C ATOM 126 ND1 HIS A 8 6.200 -3.367 1.030 1.00 0.00 N ATOM 127 CD2 HIS A 8 8.324 -3.609 1.552 1.00 0.00 C ATOM 128 CE1 HIS A 8 6.297 -4.094 2.156 1.00 0.00 C ATOM 129 NE2 HIS A 8 7.571 -4.269 2.522 1.00 0.00 N ATOM 0 H HIS A 8 8.196 -0.602 1.295 1.00 0.00 H new ATOM 0 HA HIS A 8 9.889 -2.037 -0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.899 -1.635 -0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 8 7.869 -2.961 -1.484 1.00 0.00 H new ATOM 0 HD2 HIS A 8 9.402 -3.547 1.537 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.450 -4.488 2.698 1.00 0.00 H new ATOM 0 HE2 HIS A 8 7.918 -4.776 3.336 1.00 0.00 H new ATOM 137 N ASP A 9 9.719 0.765 -1.234 1.00 0.00 N ATOM 138 CA ASP A 9 9.744 1.943 -2.152 1.00 0.00 C ATOM 139 C ASP A 9 8.568 2.882 -1.856 1.00 0.00 C ATOM 140 O ASP A 9 8.738 4.080 -1.753 1.00 0.00 O ATOM 141 CB ASP A 9 9.663 1.468 -3.606 1.00 0.00 C ATOM 142 CG ASP A 9 10.618 2.296 -4.468 1.00 0.00 C ATOM 143 OD1 ASP A 9 11.788 1.951 -4.521 1.00 0.00 O ATOM 144 OD2 ASP A 9 10.165 3.261 -5.061 1.00 0.00 O ATOM 0 H ASP A 9 10.332 0.842 -0.422 1.00 0.00 H new ATOM 0 HA ASP A 9 10.676 2.485 -1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.923 0.411 -3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.643 1.568 -3.976 1.00 0.00 H new ATOM 149 N THR A 10 7.374 2.361 -1.729 1.00 0.00 N ATOM 150 CA THR A 10 6.208 3.246 -1.454 1.00 0.00 C ATOM 151 C THR A 10 5.981 4.152 -2.668 1.00 0.00 C ATOM 152 O THR A 10 6.740 4.127 -3.618 1.00 0.00 O ATOM 153 CB THR A 10 6.497 4.104 -0.216 1.00 0.00 C ATOM 154 OG1 THR A 10 7.479 3.460 0.583 1.00 0.00 O ATOM 155 CG2 THR A 10 5.215 4.296 0.604 1.00 0.00 C ATOM 0 H THR A 10 7.159 1.367 -1.804 1.00 0.00 H new ATOM 0 HA THR A 10 5.318 2.644 -1.270 1.00 0.00 H new ATOM 0 HB THR A 10 6.863 5.080 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.050 2.779 1.143 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.432 4.907 1.481 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.463 4.794 -0.008 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.838 3.324 0.923 1.00 0.00 H new ATOM 163 N GLN A 11 4.954 4.957 -2.650 1.00 0.00 N ATOM 164 CA GLN A 11 4.701 5.859 -3.802 1.00 0.00 C ATOM 165 C GLN A 11 3.889 7.068 -3.338 1.00 0.00 C ATOM 166 O GLN A 11 2.675 7.038 -3.285 1.00 0.00 O ATOM 167 CB GLN A 11 3.940 5.108 -4.898 1.00 0.00 C ATOM 168 CG GLN A 11 3.423 6.106 -5.936 1.00 0.00 C ATOM 169 CD GLN A 11 3.261 5.404 -7.285 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.729 4.299 -7.468 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.609 6.003 -8.245 1.00 0.00 N ATOM 0 H GLN A 11 4.281 5.027 -1.887 1.00 0.00 H new ATOM 0 HA GLN A 11 5.654 6.200 -4.206 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.594 4.378 -5.374 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.107 4.555 -4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.468 6.520 -5.613 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.117 6.941 -6.030 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.215 6.931 -8.092 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.493 5.542 -9.148 1.00 0.00 H new ATOM 180 N THR A 12 4.559 8.133 -2.995 1.00 0.00 N ATOM 181 CA THR A 12 3.860 9.351 -2.527 1.00 0.00 C ATOM 182 C THR A 12 2.962 9.906 -3.637 1.00 0.00 C ATOM 183 O THR A 12 3.167 9.645 -4.805 1.00 0.00 O ATOM 184 CB THR A 12 4.898 10.397 -2.127 1.00 0.00 C ATOM 185 OG1 THR A 12 5.328 11.106 -3.281 1.00 0.00 O ATOM 186 CG2 THR A 12 6.092 9.706 -1.471 1.00 0.00 C ATOM 0 H THR A 12 5.576 8.207 -3.021 1.00 0.00 H new ATOM 0 HA THR A 12 3.236 9.103 -1.668 1.00 0.00 H new ATOM 0 HB THR A 12 4.454 11.098 -1.420 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.254 11.401 -3.157 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.833 10.453 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.759 9.168 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.538 9.003 -2.175 1.00 0.00 H new ATOM 194 N CYS A 13 1.967 10.668 -3.273 1.00 0.00 N ATOM 195 CA CYS A 13 1.041 11.246 -4.287 1.00 0.00 C ATOM 196 C CYS A 13 1.179 12.776 -4.276 1.00 0.00 C ATOM 197 O CYS A 13 0.376 13.464 -3.678 1.00 0.00 O ATOM 198 CB CYS A 13 -0.390 10.856 -3.910 1.00 0.00 C ATOM 199 SG CYS A 13 -1.476 10.993 -5.352 1.00 0.00 S ATOM 0 H CYS A 13 1.754 10.917 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 13 1.279 10.870 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.408 9.835 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.752 11.502 -3.110 1.00 0.00 H new ATOM 204 N PRO A 14 2.208 13.263 -4.921 1.00 0.00 N ATOM 205 CA PRO A 14 2.494 14.710 -4.985 1.00 0.00 C ATOM 206 C PRO A 14 1.590 15.419 -6.003 1.00 0.00 C ATOM 207 O PRO A 14 1.089 16.497 -5.752 1.00 0.00 O ATOM 208 CB PRO A 14 3.956 14.764 -5.432 1.00 0.00 C ATOM 209 CG PRO A 14 4.249 13.417 -6.137 1.00 0.00 C ATOM 210 CD PRO A 14 3.184 12.421 -5.643 1.00 0.00 C ATOM 0 HA PRO A 14 2.314 15.213 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.124 15.601 -6.109 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.618 14.907 -4.578 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.202 13.529 -7.220 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.252 13.064 -5.896 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.717 11.893 -6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.619 11.665 -4.989 1.00 0.00 H new ATOM 218 N SER A 15 1.388 14.836 -7.155 1.00 0.00 N ATOM 219 CA SER A 15 0.530 15.496 -8.182 1.00 0.00 C ATOM 220 C SER A 15 -0.888 14.924 -8.118 1.00 0.00 C ATOM 221 O SER A 15 -1.077 13.727 -8.045 1.00 0.00 O ATOM 222 CB SER A 15 1.115 15.242 -9.572 1.00 0.00 C ATOM 223 OG SER A 15 0.982 16.417 -10.360 1.00 0.00 O ATOM 0 H SER A 15 1.779 13.934 -7.429 1.00 0.00 H new ATOM 0 HA SER A 15 0.496 16.568 -7.987 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.165 14.961 -9.491 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.599 14.410 -10.050 1.00 0.00 H new ATOM 0 HG SER A 15 1.358 16.258 -11.251 1.00 0.00 H new ATOM 229 N GLY A 16 -1.884 15.775 -8.141 1.00 0.00 N ATOM 230 CA GLY A 16 -3.290 15.280 -8.075 1.00 0.00 C ATOM 231 C GLY A 16 -3.371 14.165 -7.038 1.00 0.00 C ATOM 232 O GLY A 16 -3.291 12.997 -7.362 1.00 0.00 O ATOM 0 H GLY A 16 -1.783 16.788 -8.202 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.964 16.094 -7.808 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.606 14.911 -9.051 1.00 0.00 H new ATOM 236 N GLN A 17 -3.504 14.510 -5.788 1.00 0.00 N ATOM 237 CA GLN A 17 -3.558 13.456 -4.740 1.00 0.00 C ATOM 238 C GLN A 17 -4.722 13.699 -3.787 1.00 0.00 C ATOM 239 O GLN A 17 -5.115 14.819 -3.529 1.00 0.00 O ATOM 240 CB GLN A 17 -2.253 13.477 -3.950 1.00 0.00 C ATOM 241 CG GLN A 17 -2.148 14.788 -3.168 1.00 0.00 C ATOM 242 CD GLN A 17 -2.171 14.492 -1.668 1.00 0.00 C ATOM 243 OE1 GLN A 17 -3.271 14.688 -0.995 1.00 0.00 O flip ATOM 244 NE2 GLN A 17 -1.178 14.079 -1.103 1.00 0.00 N flip ATOM 0 H GLN A 17 -3.577 15.469 -5.449 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.698 12.488 -5.221 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.217 12.630 -3.265 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.405 13.377 -4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.228 15.308 -3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.974 15.448 -3.432 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.318 13.926 -1.630 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.204 13.885 -0.102 1.00 0.00 H new ATOM 253 N GLU A 18 -5.264 12.643 -3.251 1.00 0.00 N ATOM 254 CA GLU A 18 -6.392 12.775 -2.296 1.00 0.00 C ATOM 255 C GLU A 18 -6.239 11.702 -1.218 1.00 0.00 C ATOM 256 O GLU A 18 -6.399 11.958 -0.040 1.00 0.00 O ATOM 257 CB GLU A 18 -7.717 12.575 -3.034 1.00 0.00 C ATOM 258 CG GLU A 18 -8.004 13.796 -3.912 1.00 0.00 C ATOM 259 CD GLU A 18 -9.481 13.803 -4.309 1.00 0.00 C ATOM 260 OE1 GLU A 18 -9.912 12.842 -4.927 1.00 0.00 O ATOM 261 OE2 GLU A 18 -10.156 14.767 -3.988 1.00 0.00 O ATOM 0 H GLU A 18 -4.969 11.685 -3.437 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.386 13.767 -1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.671 11.676 -3.648 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.526 12.431 -2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.757 14.711 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.377 13.772 -4.803 1.00 0.00 H new ATOM 268 N ILE A 19 -5.939 10.496 -1.619 1.00 0.00 N ATOM 269 CA ILE A 19 -5.782 9.394 -0.637 1.00 0.00 C ATOM 270 C ILE A 19 -4.546 8.570 -0.974 1.00 0.00 C ATOM 271 O ILE A 19 -4.047 8.585 -2.083 1.00 0.00 O ATOM 272 CB ILE A 19 -7.002 8.489 -0.724 1.00 0.00 C ATOM 273 CG1 ILE A 19 -8.278 9.361 -0.711 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.989 7.495 0.445 1.00 0.00 C ATOM 275 CD1 ILE A 19 -9.279 8.879 0.351 1.00 0.00 C ATOM 0 H ILE A 19 -5.796 10.229 -2.593 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.680 9.813 0.364 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.985 7.916 -1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.009 10.399 -0.514 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.748 9.335 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.863 6.847 0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.084 6.889 0.397 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.010 8.042 1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -10.164 9.515 0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.567 7.849 0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.817 8.930 1.337 1.00 0.00 H new ATOM 287 N CYS A 20 -4.081 7.826 -0.023 1.00 0.00 N ATOM 288 CA CYS A 20 -2.899 6.947 -0.249 1.00 0.00 C ATOM 289 C CYS A 20 -3.331 5.521 0.088 1.00 0.00 C ATOM 290 O CYS A 20 -3.716 5.233 1.201 1.00 0.00 O ATOM 291 CB CYS A 20 -1.740 7.381 0.661 1.00 0.00 C ATOM 292 SG CYS A 20 -0.249 6.427 0.261 1.00 0.00 S ATOM 0 H CYS A 20 -4.471 7.784 0.918 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.555 7.012 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.546 8.446 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.010 7.229 1.706 1.00 0.00 H new ATOM 297 N TYR A 21 -3.306 4.623 -0.849 1.00 0.00 N ATOM 298 CA TYR A 21 -3.764 3.246 -0.510 1.00 0.00 C ATOM 299 C TYR A 21 -2.551 2.369 -0.237 1.00 0.00 C ATOM 300 O TYR A 21 -1.460 2.639 -0.690 1.00 0.00 O ATOM 301 CB TYR A 21 -4.608 2.657 -1.655 1.00 0.00 C ATOM 302 CG TYR A 21 -3.733 2.062 -2.737 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.485 2.621 -3.038 1.00 0.00 C ATOM 304 CD2 TYR A 21 -4.181 0.935 -3.442 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.687 2.055 -4.041 1.00 0.00 C ATOM 306 CE2 TYR A 21 -3.383 0.370 -4.445 1.00 0.00 C ATOM 307 CZ TYR A 21 -2.136 0.931 -4.744 1.00 0.00 C ATOM 308 OH TYR A 21 -1.350 0.374 -5.732 1.00 0.00 O ATOM 0 H TYR A 21 -2.998 4.771 -1.810 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.390 3.285 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.274 1.889 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.238 3.437 -2.083 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.137 3.489 -2.497 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.143 0.502 -3.211 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.724 2.487 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.730 -0.498 -4.987 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.810 -0.400 -6.119 1.00 0.00 H new ATOM 318 N VAL A 22 -2.725 1.324 0.516 1.00 0.00 N ATOM 319 CA VAL A 22 -1.569 0.445 0.817 1.00 0.00 C ATOM 320 C VAL A 22 -1.930 -0.994 0.449 1.00 0.00 C ATOM 321 O VAL A 22 -2.716 -1.642 1.112 1.00 0.00 O ATOM 322 CB VAL A 22 -1.219 0.553 2.306 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.165 2.030 2.721 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.281 -0.160 3.137 1.00 0.00 C ATOM 0 H VAL A 22 -3.612 1.042 0.934 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.700 0.752 0.235 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.247 0.089 2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.916 2.102 3.780 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.405 2.545 2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.136 2.493 2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.029 -0.081 4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.252 0.302 2.960 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.322 -1.211 2.851 1.00 0.00 H new ATOM 334 N LYS A 23 -1.369 -1.498 -0.617 1.00 0.00 N ATOM 335 CA LYS A 23 -1.688 -2.891 -1.035 1.00 0.00 C ATOM 336 C LYS A 23 -0.543 -3.810 -0.621 1.00 0.00 C ATOM 337 O LYS A 23 0.611 -3.534 -0.881 1.00 0.00 O ATOM 338 CB LYS A 23 -1.868 -2.940 -2.554 1.00 0.00 C ATOM 339 CG LYS A 23 -2.505 -4.273 -2.949 1.00 0.00 C ATOM 340 CD LYS A 23 -3.407 -4.067 -4.166 1.00 0.00 C ATOM 341 CE LYS A 23 -2.554 -4.042 -5.435 1.00 0.00 C ATOM 342 NZ LYS A 23 -3.263 -4.768 -6.525 1.00 0.00 N ATOM 0 H LYS A 23 -0.705 -1.006 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.610 -3.219 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.497 -2.113 -2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.904 -2.825 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.730 -5.005 -3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.085 -4.672 -2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.143 -4.868 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.960 -3.133 -4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.360 -3.012 -5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.586 -4.506 -5.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.683 -4.751 -7.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.426 -5.754 -6.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.176 -4.307 -6.713 1.00 0.00 H new ATOM 356 N SER A 24 -0.846 -4.892 0.038 1.00 0.00 N ATOM 357 CA SER A 24 0.237 -5.808 0.480 1.00 0.00 C ATOM 358 C SER A 24 -0.117 -7.257 0.144 1.00 0.00 C ATOM 359 O SER A 24 -0.891 -7.894 0.833 1.00 0.00 O ATOM 360 CB SER A 24 0.420 -5.672 1.993 1.00 0.00 C ATOM 361 OG SER A 24 1.125 -4.470 2.274 1.00 0.00 O ATOM 0 H SER A 24 -1.792 -5.180 0.288 1.00 0.00 H new ATOM 0 HA SER A 24 1.159 -5.542 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.551 -5.662 2.489 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.969 -6.529 2.383 1.00 0.00 H new ATOM 0 HG SER A 24 1.243 -4.379 3.243 1.00 0.00 H new ATOM 367 N TRP A 25 0.444 -7.792 -0.905 1.00 0.00 N ATOM 368 CA TRP A 25 0.132 -9.207 -1.263 1.00 0.00 C ATOM 369 C TRP A 25 1.426 -10.015 -1.388 1.00 0.00 C ATOM 370 O TRP A 25 2.458 -9.505 -1.777 1.00 0.00 O ATOM 371 CB TRP A 25 -0.601 -9.236 -2.596 1.00 0.00 C ATOM 372 CG TRP A 25 0.322 -8.759 -3.654 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.021 -9.534 -4.509 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.663 -7.398 -3.957 1.00 0.00 C ATOM 375 NE1 TRP A 25 1.757 -8.713 -5.349 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.568 -7.380 -5.040 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.261 -6.189 -3.396 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.059 -6.177 -5.552 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.744 -4.988 -3.891 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.646 -4.970 -4.971 1.00 0.00 C ATOM 0 H TRP A 25 1.099 -7.317 -1.526 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.491 -9.643 -0.482 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.941 -10.247 -2.819 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.488 -8.603 -2.554 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.009 -10.614 -4.535 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.361 -9.050 -6.099 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.433 -6.187 -2.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.747 -6.177 -6.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.425 -4.058 -3.444 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.019 -4.030 -5.351 1.00 0.00 H new ATOM 391 N CYS A 26 1.370 -11.277 -1.064 1.00 0.00 N ATOM 392 CA CYS A 26 2.581 -12.141 -1.163 1.00 0.00 C ATOM 393 C CYS A 26 2.142 -13.536 -1.624 1.00 0.00 C ATOM 394 O CYS A 26 0.976 -13.874 -1.585 1.00 0.00 O ATOM 395 CB CYS A 26 3.265 -12.192 0.221 1.00 0.00 C ATOM 396 SG CYS A 26 4.022 -13.816 0.543 1.00 0.00 S ATOM 0 H CYS A 26 0.530 -11.751 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 26 3.296 -11.745 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.030 -11.417 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.532 -11.973 0.997 1.00 0.00 H new ATOM 401 N ASN A 27 3.067 -14.350 -2.051 1.00 0.00 N ATOM 402 CA ASN A 27 2.701 -15.719 -2.504 1.00 0.00 C ATOM 403 C ASN A 27 3.192 -16.733 -1.470 1.00 0.00 C ATOM 404 O ASN A 27 3.534 -16.381 -0.358 1.00 0.00 O ATOM 405 CB ASN A 27 3.360 -16.004 -3.854 1.00 0.00 C ATOM 406 CG ASN A 27 2.283 -16.102 -4.936 1.00 0.00 C ATOM 407 OD1 ASN A 27 1.105 -16.088 -4.639 1.00 0.00 O ATOM 408 ND2 ASN A 27 2.639 -16.202 -6.187 1.00 0.00 N ATOM 0 H ASN A 27 4.060 -14.125 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 27 1.619 -15.796 -2.610 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.067 -15.212 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.927 -16.934 -3.805 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.928 -16.268 -6.916 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.628 -16.214 -6.436 1.00 0.00 H new ATOM 415 N ALA A 28 3.226 -17.988 -1.819 1.00 0.00 N ATOM 416 CA ALA A 28 3.690 -19.014 -0.843 1.00 0.00 C ATOM 417 C ALA A 28 5.207 -19.176 -0.944 1.00 0.00 C ATOM 418 O ALA A 28 5.750 -20.213 -0.620 1.00 0.00 O ATOM 419 CB ALA A 28 3.012 -20.350 -1.148 1.00 0.00 C ATOM 0 H ALA A 28 2.954 -18.348 -2.734 1.00 0.00 H new ATOM 0 HA ALA A 28 3.430 -18.695 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.351 -21.101 -0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.931 -20.236 -1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.270 -20.667 -2.158 1.00 0.00 H new ATOM 425 N TRP A 29 5.894 -18.172 -1.414 1.00 0.00 N ATOM 426 CA TRP A 29 7.368 -18.288 -1.557 1.00 0.00 C ATOM 427 C TRP A 29 8.091 -17.103 -0.897 1.00 0.00 C ATOM 428 O TRP A 29 9.297 -16.987 -0.988 1.00 0.00 O ATOM 429 CB TRP A 29 7.697 -18.323 -3.035 1.00 0.00 C ATOM 430 CG TRP A 29 6.929 -19.426 -3.674 1.00 0.00 C ATOM 431 CD1 TRP A 29 5.581 -19.562 -3.691 1.00 0.00 C ATOM 432 CD2 TRP A 29 7.463 -20.557 -4.383 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.264 -20.720 -4.385 1.00 0.00 N ATOM 434 CE2 TRP A 29 6.400 -21.368 -4.832 1.00 0.00 C ATOM 435 CE3 TRP A 29 8.770 -20.936 -4.670 1.00 0.00 C ATOM 436 CZ2 TRP A 29 6.639 -22.538 -5.557 1.00 0.00 C ATOM 437 CZ3 TRP A 29 9.027 -22.111 -5.397 1.00 0.00 C ATOM 438 CH2 TRP A 29 7.961 -22.912 -5.841 1.00 0.00 C ATOM 0 H TRP A 29 5.497 -17.278 -1.704 1.00 0.00 H new ATOM 0 HA TRP A 29 7.704 -19.198 -1.061 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.445 -17.370 -3.500 1.00 0.00 H new ATOM 0 HB3 TRP A 29 8.767 -18.475 -3.180 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.873 -18.883 -3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.313 -21.052 -4.545 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.593 -20.323 -4.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.815 -23.148 -5.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.045 -22.399 -5.615 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.159 -23.814 -6.400 1.00 0.00 H new ATOM 449 N CYS A 30 7.384 -16.222 -0.232 1.00 0.00 N ATOM 450 CA CYS A 30 8.056 -15.066 0.420 1.00 0.00 C ATOM 451 C CYS A 30 8.891 -15.507 1.631 1.00 0.00 C ATOM 452 O CYS A 30 9.294 -14.677 2.415 1.00 0.00 O ATOM 453 CB CYS A 30 7.006 -14.069 0.898 1.00 0.00 C ATOM 454 SG CYS A 30 5.802 -13.755 -0.411 1.00 0.00 S ATOM 0 H CYS A 30 6.371 -16.257 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 30 8.718 -14.611 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.500 -14.458 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.487 -13.136 1.191 1.00 0.00 H new ATOM 459 N SER A 31 9.145 -16.783 1.811 1.00 0.00 N ATOM 460 CA SER A 31 9.948 -17.217 2.994 1.00 0.00 C ATOM 461 C SER A 31 11.134 -16.267 3.168 1.00 0.00 C ATOM 462 O SER A 31 12.172 -16.433 2.560 1.00 0.00 O ATOM 463 CB SER A 31 10.460 -18.641 2.772 1.00 0.00 C ATOM 464 OG SER A 31 10.476 -19.332 4.014 1.00 0.00 O ATOM 0 H SER A 31 8.833 -17.534 1.195 1.00 0.00 H new ATOM 0 HA SER A 31 9.326 -17.196 3.889 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.821 -19.163 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.462 -18.617 2.343 1.00 0.00 H new ATOM 0 HG SER A 31 10.802 -20.246 3.876 1.00 0.00 H new ATOM 470 N SER A 32 10.968 -15.258 3.980 1.00 0.00 N ATOM 471 CA SER A 32 12.058 -14.267 4.186 1.00 0.00 C ATOM 472 C SER A 32 12.716 -13.952 2.852 1.00 0.00 C ATOM 473 O SER A 32 13.806 -14.396 2.551 1.00 0.00 O ATOM 474 CB SER A 32 13.100 -14.819 5.139 1.00 0.00 C ATOM 475 OG SER A 32 12.459 -15.567 6.164 1.00 0.00 O ATOM 0 H SER A 32 10.117 -15.078 4.512 1.00 0.00 H new ATOM 0 HA SER A 32 11.631 -13.360 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.803 -15.452 4.598 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.676 -14.004 5.576 1.00 0.00 H new ATOM 0 HG SER A 32 13.133 -15.925 6.778 1.00 0.00 H new ATOM 481 N ARG A 33 12.049 -13.182 2.061 1.00 0.00 N ATOM 482 CA ARG A 33 12.604 -12.804 0.729 1.00 0.00 C ATOM 483 C ARG A 33 12.235 -11.353 0.407 1.00 0.00 C ATOM 484 O ARG A 33 13.058 -10.463 0.491 1.00 0.00 O ATOM 485 CB ARG A 33 12.038 -13.734 -0.348 1.00 0.00 C ATOM 486 CG ARG A 33 13.135 -14.062 -1.364 1.00 0.00 C ATOM 487 CD ARG A 33 12.823 -15.396 -2.042 1.00 0.00 C ATOM 488 NE ARG A 33 14.097 -16.101 -2.364 1.00 0.00 N ATOM 489 CZ ARG A 33 14.739 -15.820 -3.464 1.00 0.00 C ATOM 490 NH1 ARG A 33 15.319 -14.659 -3.603 1.00 0.00 N ATOM 491 NH2 ARG A 33 14.802 -16.699 -4.426 1.00 0.00 N ATOM 0 H ARG A 33 11.132 -12.789 2.273 1.00 0.00 H new ATOM 0 HA ARG A 33 13.690 -12.900 0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.663 -14.651 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.194 -13.258 -0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.202 -13.270 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.103 -14.113 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.209 -16.014 -1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.248 -15.227 -2.953 1.00 0.00 H new ATOM 0 HE ARG A 33 14.467 -16.804 -1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.270 -13.971 -2.851 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.821 -14.439 -4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.349 -17.607 -4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.304 -16.479 -5.286 1.00 0.00 H new ATOM 505 N GLY A 34 11.007 -11.103 0.034 1.00 0.00 N ATOM 506 CA GLY A 34 10.604 -9.706 -0.292 1.00 0.00 C ATOM 507 C GLY A 34 9.228 -9.703 -0.964 1.00 0.00 C ATOM 508 O GLY A 34 9.114 -9.583 -2.167 1.00 0.00 O ATOM 0 H GLY A 34 10.270 -11.803 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.576 -9.105 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.342 -9.250 -0.952 1.00 0.00 H new ATOM 512 N LYS A 35 8.182 -9.827 -0.194 1.00 0.00 N ATOM 513 CA LYS A 35 6.812 -9.823 -0.782 1.00 0.00 C ATOM 514 C LYS A 35 6.694 -8.681 -1.795 1.00 0.00 C ATOM 515 O LYS A 35 7.543 -7.816 -1.873 1.00 0.00 O ATOM 516 CB LYS A 35 5.789 -9.611 0.337 1.00 0.00 C ATOM 517 CG LYS A 35 6.050 -10.611 1.466 1.00 0.00 C ATOM 518 CD LYS A 35 6.517 -9.863 2.715 1.00 0.00 C ATOM 519 CE LYS A 35 6.201 -10.701 3.956 1.00 0.00 C ATOM 520 NZ LYS A 35 6.571 -9.937 5.180 1.00 0.00 N ATOM 0 H LYS A 35 8.217 -9.931 0.820 1.00 0.00 H new ATOM 0 HA LYS A 35 6.625 -10.773 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.857 -8.592 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.779 -9.740 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.142 -11.173 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.806 -11.333 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.588 -9.668 2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.020 -8.895 2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.140 -10.952 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.750 -11.642 3.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.356 -10.507 6.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.588 -9.719 5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.028 -9.051 5.213 1.00 0.00 H new ATOM 534 N VAL A 36 5.635 -8.661 -2.558 1.00 0.00 N ATOM 535 CA VAL A 36 5.447 -7.562 -3.550 1.00 0.00 C ATOM 536 C VAL A 36 4.459 -6.566 -2.950 1.00 0.00 C ATOM 537 O VAL A 36 3.316 -6.484 -3.349 1.00 0.00 O ATOM 538 CB VAL A 36 4.882 -8.121 -4.864 1.00 0.00 C ATOM 539 CG1 VAL A 36 5.591 -7.458 -6.047 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.100 -9.636 -4.930 1.00 0.00 C ATOM 0 H VAL A 36 4.891 -9.358 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 36 6.401 -7.082 -3.767 1.00 0.00 H new ATOM 0 HB VAL A 36 3.813 -7.911 -4.907 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.190 -7.854 -6.980 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.429 -6.381 -6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.660 -7.666 -5.994 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.695 -10.021 -5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.167 -9.853 -4.879 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.593 -10.113 -4.092 1.00 0.00 H new ATOM 550 N LEU A 37 4.886 -5.847 -1.953 1.00 0.00 N ATOM 551 CA LEU A 37 3.987 -4.893 -1.268 1.00 0.00 C ATOM 552 C LEU A 37 4.349 -3.448 -1.624 1.00 0.00 C ATOM 553 O LEU A 37 5.475 -3.029 -1.472 1.00 0.00 O ATOM 554 CB LEU A 37 4.186 -5.109 0.227 1.00 0.00 C ATOM 555 CG LEU A 37 3.461 -6.378 0.703 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.312 -7.399 -0.439 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.260 -7.016 1.836 1.00 0.00 C ATOM 0 H LEU A 37 5.835 -5.884 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 37 2.953 -5.059 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.250 -5.190 0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.812 -4.245 0.776 1.00 0.00 H new ATOM 0 HG LEU A 37 2.466 -6.095 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.795 -8.285 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.736 -6.955 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.299 -7.681 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.751 -7.917 2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.256 -7.276 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.345 -6.311 2.663 1.00 0.00 H new ATOM 569 N GLU A 38 3.401 -2.677 -2.086 1.00 0.00 N ATOM 570 CA GLU A 38 3.703 -1.256 -2.421 1.00 0.00 C ATOM 571 C GLU A 38 2.500 -0.369 -2.084 1.00 0.00 C ATOM 572 O GLU A 38 1.359 -0.771 -2.209 1.00 0.00 O ATOM 573 CB GLU A 38 4.037 -1.119 -3.908 1.00 0.00 C ATOM 574 CG GLU A 38 3.316 -2.208 -4.705 1.00 0.00 C ATOM 575 CD GLU A 38 4.301 -3.327 -5.049 1.00 0.00 C ATOM 576 OE1 GLU A 38 5.109 -3.125 -5.941 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.229 -4.368 -4.417 1.00 0.00 O ATOM 0 H GLU A 38 2.436 -2.968 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 38 4.563 -0.938 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.738 -0.134 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.114 -1.199 -4.057 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.484 -2.607 -4.125 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.895 -1.787 -5.618 1.00 0.00 H new ATOM 584 N PHE A 39 2.751 0.845 -1.678 1.00 0.00 N ATOM 585 CA PHE A 39 1.641 1.774 -1.357 1.00 0.00 C ATOM 586 C PHE A 39 1.654 2.905 -2.387 1.00 0.00 C ATOM 587 O PHE A 39 2.698 3.285 -2.877 1.00 0.00 O ATOM 588 CB PHE A 39 1.832 2.350 0.050 1.00 0.00 C ATOM 589 CG PHE A 39 1.993 1.224 1.046 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.512 -0.060 0.746 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.624 1.464 2.275 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.661 -1.100 1.673 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.772 0.424 3.202 1.00 0.00 C ATOM 594 CZ PHE A 39 2.291 -0.858 2.900 1.00 0.00 C ATOM 0 H PHE A 39 3.686 1.233 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 39 0.688 1.246 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.710 2.996 0.072 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.975 2.967 0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.026 -0.247 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.996 2.451 2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.290 -2.088 1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.257 0.610 4.149 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.407 -1.660 3.614 1.00 0.00 H new ATOM 604 N GLY A 40 0.517 3.438 -2.740 1.00 0.00 N ATOM 605 CA GLY A 40 0.506 4.525 -3.756 1.00 0.00 C ATOM 606 C GLY A 40 -0.606 5.531 -3.463 1.00 0.00 C ATOM 607 O GLY A 40 -0.911 5.834 -2.325 1.00 0.00 O ATOM 0 H GLY A 40 -0.396 3.171 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.470 5.033 -3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.365 4.099 -4.749 1.00 0.00 H new ATOM 611 N CYS A 41 -1.208 6.059 -4.491 1.00 0.00 N ATOM 612 CA CYS A 41 -2.282 7.060 -4.305 1.00 0.00 C ATOM 613 C CYS A 41 -3.622 6.345 -4.366 1.00 0.00 C ATOM 614 O CYS A 41 -3.697 5.141 -4.511 1.00 0.00 O ATOM 615 CB CYS A 41 -2.190 8.073 -5.447 1.00 0.00 C ATOM 616 SG CYS A 41 -2.944 9.652 -4.983 1.00 0.00 S ATOM 0 H CYS A 41 -0.995 5.833 -5.463 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.182 7.569 -3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.145 8.230 -5.714 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.688 7.675 -6.331 1.00 0.00 H new ATOM 621 N ALA A 42 -4.675 7.079 -4.258 1.00 0.00 N ATOM 622 CA ALA A 42 -6.024 6.455 -4.307 1.00 0.00 C ATOM 623 C ALA A 42 -7.103 7.493 -3.996 1.00 0.00 C ATOM 624 O ALA A 42 -6.821 8.626 -3.661 1.00 0.00 O ATOM 625 CB ALA A 42 -6.097 5.325 -3.280 1.00 0.00 C ATOM 0 H ALA A 42 -4.669 8.092 -4.137 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.194 6.059 -5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.085 4.866 -3.314 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.340 4.575 -3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.918 5.727 -2.283 1.00 0.00 H new ATOM 631 N ALA A 43 -8.341 7.101 -4.113 1.00 0.00 N ATOM 632 CA ALA A 43 -9.467 8.031 -3.840 1.00 0.00 C ATOM 633 C ALA A 43 -10.189 7.607 -2.558 1.00 0.00 C ATOM 634 O ALA A 43 -10.624 8.431 -1.780 1.00 0.00 O ATOM 635 CB ALA A 43 -10.447 7.986 -5.010 1.00 0.00 C ATOM 0 H ALA A 43 -8.622 6.161 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.081 9.043 -3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.276 8.666 -4.816 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.936 8.288 -5.924 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.829 6.972 -5.126 1.00 0.00 H new ATOM 641 N THR A 44 -10.329 6.327 -2.332 1.00 0.00 N ATOM 642 CA THR A 44 -11.024 5.864 -1.101 1.00 0.00 C ATOM 643 C THR A 44 -10.593 4.432 -0.772 1.00 0.00 C ATOM 644 O THR A 44 -10.338 3.629 -1.649 1.00 0.00 O ATOM 645 CB THR A 44 -12.537 5.904 -1.322 1.00 0.00 C ATOM 646 OG1 THR A 44 -13.196 5.394 -0.171 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.899 5.052 -2.538 1.00 0.00 C ATOM 0 H THR A 44 -9.992 5.586 -2.947 1.00 0.00 H new ATOM 0 HA THR A 44 -10.760 6.519 -0.271 1.00 0.00 H new ATOM 0 HB THR A 44 -12.852 6.933 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.166 5.421 -0.311 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.977 5.081 -2.695 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.393 5.444 -3.420 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.585 4.022 -2.367 1.00 0.00 H new ATOM 655 N CYS A 45 -10.509 4.116 0.490 1.00 0.00 N ATOM 656 CA CYS A 45 -10.099 2.764 0.917 1.00 0.00 C ATOM 657 C CYS A 45 -10.723 1.700 -0.003 1.00 0.00 C ATOM 658 O CYS A 45 -11.901 1.423 0.101 1.00 0.00 O ATOM 659 CB CYS A 45 -10.593 2.561 2.345 1.00 0.00 C ATOM 660 SG CYS A 45 -9.731 1.162 3.100 1.00 0.00 S ATOM 0 H CYS A 45 -10.714 4.758 1.255 1.00 0.00 H new ATOM 0 HA CYS A 45 -9.015 2.666 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.421 3.464 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.668 2.380 2.345 1.00 0.00 H new ATOM 665 N PRO A 46 -9.925 1.127 -0.881 1.00 0.00 N ATOM 666 CA PRO A 46 -10.401 0.093 -1.816 1.00 0.00 C ATOM 667 C PRO A 46 -10.484 -1.268 -1.118 1.00 0.00 C ATOM 668 O PRO A 46 -9.991 -1.445 -0.022 1.00 0.00 O ATOM 669 CB PRO A 46 -9.333 0.078 -2.913 1.00 0.00 C ATOM 670 CG PRO A 46 -8.050 0.670 -2.283 1.00 0.00 C ATOM 671 CD PRO A 46 -8.488 1.450 -1.028 1.00 0.00 C ATOM 0 HA PRO A 46 -11.400 0.296 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.158 -0.937 -3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.651 0.668 -3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.348 -0.121 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.541 1.327 -2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.919 1.143 -0.150 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.331 2.522 -1.151 1.00 0.00 H new ATOM 679 N SER A 47 -11.105 -2.232 -1.745 1.00 0.00 N ATOM 680 CA SER A 47 -11.218 -3.578 -1.117 1.00 0.00 C ATOM 681 C SER A 47 -10.933 -4.663 -2.159 1.00 0.00 C ATOM 682 O SER A 47 -11.836 -5.233 -2.738 1.00 0.00 O ATOM 683 CB SER A 47 -12.633 -3.764 -0.566 1.00 0.00 C ATOM 684 OG SER A 47 -13.528 -4.011 -1.643 1.00 0.00 O ATOM 0 H SER A 47 -11.538 -2.144 -2.664 1.00 0.00 H new ATOM 0 HA SER A 47 -10.494 -3.658 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.655 -4.596 0.138 1.00 0.00 H new ATOM 0 HB3 SER A 47 -12.942 -2.874 -0.018 1.00 0.00 H new ATOM 0 HG SER A 47 -13.278 -4.846 -2.091 1.00 0.00 H new ATOM 690 N VAL A 48 -9.684 -4.958 -2.400 1.00 0.00 N ATOM 691 CA VAL A 48 -9.345 -6.010 -3.399 1.00 0.00 C ATOM 692 C VAL A 48 -8.782 -7.237 -2.676 1.00 0.00 C ATOM 693 O VAL A 48 -7.607 -7.306 -2.372 1.00 0.00 O ATOM 694 CB VAL A 48 -8.312 -5.466 -4.377 1.00 0.00 C ATOM 695 CG1 VAL A 48 -7.672 -6.617 -5.156 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.993 -4.506 -5.355 1.00 0.00 C ATOM 0 H VAL A 48 -8.884 -4.515 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.242 -6.297 -3.948 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.538 -4.937 -3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.935 -6.219 -5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.183 -7.299 -4.461 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.442 -7.154 -5.710 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.255 -4.116 -6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -9.770 -5.037 -5.905 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.440 -3.680 -4.802 1.00 0.00 H new ATOM 706 N ASN A 49 -9.614 -8.200 -2.386 1.00 0.00 N ATOM 707 CA ASN A 49 -9.137 -9.410 -1.674 1.00 0.00 C ATOM 708 C ASN A 49 -8.566 -10.426 -2.669 1.00 0.00 C ATOM 709 O ASN A 49 -8.452 -11.595 -2.367 1.00 0.00 O ATOM 710 CB ASN A 49 -10.303 -10.045 -0.914 1.00 0.00 C ATOM 711 CG ASN A 49 -9.817 -11.305 -0.196 1.00 0.00 C ATOM 712 OD1 ASN A 49 -8.612 -11.331 0.307 1.00 0.00 O flip ATOM 713 ND2 ASN A 49 -10.540 -12.276 -0.090 1.00 0.00 N flip ATOM 0 H ASN A 49 -10.608 -8.197 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.352 -9.121 -0.976 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.710 -9.336 -0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.108 -10.295 -1.605 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -11.481 -12.256 -0.483 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.206 -13.111 0.392 1.00 0.00 H new ATOM 720 N THR A 50 -8.203 -9.994 -3.847 1.00 0.00 N ATOM 721 CA THR A 50 -7.635 -10.950 -4.844 1.00 0.00 C ATOM 722 C THR A 50 -6.249 -11.395 -4.374 1.00 0.00 C ATOM 723 O THR A 50 -5.245 -10.834 -4.765 1.00 0.00 O ATOM 724 CB THR A 50 -7.516 -10.259 -6.204 1.00 0.00 C ATOM 725 OG1 THR A 50 -7.009 -11.182 -7.158 1.00 0.00 O ATOM 726 CG2 THR A 50 -6.567 -9.066 -6.090 1.00 0.00 C ATOM 0 H THR A 50 -8.274 -9.026 -4.162 1.00 0.00 H new ATOM 0 HA THR A 50 -8.289 -11.817 -4.937 1.00 0.00 H new ATOM 0 HB THR A 50 -8.498 -9.909 -6.523 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.933 -10.742 -8.030 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.483 -8.574 -7.059 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.957 -8.360 -5.357 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.584 -9.412 -5.772 1.00 0.00 H new ATOM 734 N GLY A 51 -6.182 -12.386 -3.526 1.00 0.00 N ATOM 735 CA GLY A 51 -4.854 -12.841 -3.025 1.00 0.00 C ATOM 736 C GLY A 51 -4.041 -11.617 -2.602 1.00 0.00 C ATOM 737 O GLY A 51 -2.827 -11.643 -2.568 1.00 0.00 O ATOM 0 H GLY A 51 -6.985 -12.898 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.981 -13.519 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.327 -13.394 -3.802 1.00 0.00 H new ATOM 741 N THR A 52 -4.709 -10.540 -2.283 1.00 0.00 N ATOM 742 CA THR A 52 -3.993 -9.303 -1.867 1.00 0.00 C ATOM 743 C THR A 52 -4.772 -8.627 -0.738 1.00 0.00 C ATOM 744 O THR A 52 -5.982 -8.709 -0.674 1.00 0.00 O ATOM 745 CB THR A 52 -3.903 -8.352 -3.063 1.00 0.00 C ATOM 746 OG1 THR A 52 -2.986 -8.874 -4.013 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.425 -6.978 -2.591 1.00 0.00 C ATOM 0 H THR A 52 -5.726 -10.466 -2.294 1.00 0.00 H new ATOM 0 HA THR A 52 -2.990 -9.553 -1.520 1.00 0.00 H new ATOM 0 HB THR A 52 -4.886 -8.253 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.407 -9.610 -4.504 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.361 -6.302 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.130 -6.578 -1.863 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.442 -7.073 -2.130 1.00 0.00 H new ATOM 755 N GLU A 53 -4.096 -7.951 0.150 1.00 0.00 N ATOM 756 CA GLU A 53 -4.815 -7.268 1.257 1.00 0.00 C ATOM 757 C GLU A 53 -4.648 -5.756 1.106 1.00 0.00 C ATOM 758 O GLU A 53 -3.578 -5.217 1.304 1.00 0.00 O ATOM 759 CB GLU A 53 -4.244 -7.719 2.604 1.00 0.00 C ATOM 760 CG GLU A 53 -2.722 -7.552 2.602 1.00 0.00 C ATOM 761 CD GLU A 53 -2.270 -6.971 3.943 1.00 0.00 C ATOM 762 OE1 GLU A 53 -2.956 -6.097 4.448 1.00 0.00 O ATOM 763 OE2 GLU A 53 -1.247 -7.409 4.441 1.00 0.00 O ATOM 0 H GLU A 53 -3.082 -7.843 0.156 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.873 -7.525 1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.683 -7.132 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.505 -8.761 2.790 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.240 -8.514 2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.419 -6.894 1.788 1.00 0.00 H new ATOM 770 N ILE A 54 -5.695 -5.060 0.757 1.00 0.00 N ATOM 771 CA ILE A 54 -5.578 -3.591 0.596 1.00 0.00 C ATOM 772 C ILE A 54 -6.024 -2.919 1.897 1.00 0.00 C ATOM 773 O ILE A 54 -6.740 -3.492 2.693 1.00 0.00 O ATOM 774 CB ILE A 54 -6.452 -3.148 -0.598 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.546 -2.621 -1.712 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.436 -2.047 -0.185 1.00 0.00 C ATOM 777 CD1 ILE A 54 -4.918 -1.296 -1.273 1.00 0.00 C ATOM 0 H ILE A 54 -6.622 -5.447 0.578 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.548 -3.299 0.392 1.00 0.00 H new ATOM 0 HB ILE A 54 -7.024 -4.008 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.766 -3.349 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -6.121 -2.478 -2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.038 -1.755 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.089 -2.420 0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.882 -1.182 0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.272 -0.919 -2.066 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.705 -0.570 -1.070 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -4.329 -1.454 -0.370 1.00 0.00 H new ATOM 789 N LYS A 55 -5.604 -1.708 2.113 1.00 0.00 N ATOM 790 CA LYS A 55 -6.000 -0.997 3.355 1.00 0.00 C ATOM 791 C LYS A 55 -6.079 0.501 3.075 1.00 0.00 C ATOM 792 O LYS A 55 -5.706 0.970 2.012 1.00 0.00 O ATOM 793 CB LYS A 55 -4.967 -1.267 4.449 1.00 0.00 C ATOM 794 CG LYS A 55 -5.394 -2.493 5.257 1.00 0.00 C ATOM 795 CD LYS A 55 -5.696 -2.077 6.698 1.00 0.00 C ATOM 796 CE LYS A 55 -7.186 -2.269 6.983 1.00 0.00 C ATOM 797 NZ LYS A 55 -7.355 -3.175 8.155 1.00 0.00 N ATOM 0 H LYS A 55 -5.002 -1.179 1.482 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.975 -1.354 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.986 -1.434 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.878 -0.399 5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.276 -2.949 4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.604 -3.244 5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.103 -2.673 7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.417 -1.035 6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.656 -1.306 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.683 -2.691 6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.368 -3.306 8.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.920 -4.097 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.894 -2.755 8.988 1.00 0.00 H new ATOM 811 N CYS A 56 -6.559 1.255 4.023 1.00 0.00 N ATOM 812 CA CYS A 56 -6.674 2.727 3.823 1.00 0.00 C ATOM 813 C CYS A 56 -5.494 3.407 4.511 1.00 0.00 C ATOM 814 O CYS A 56 -5.181 3.126 5.650 1.00 0.00 O ATOM 815 CB CYS A 56 -7.988 3.259 4.430 1.00 0.00 C ATOM 816 SG CYS A 56 -9.102 1.894 4.874 1.00 0.00 S ATOM 0 H CYS A 56 -6.878 0.915 4.930 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.672 2.942 2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.768 3.856 5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.482 3.918 3.716 1.00 0.00 H new ATOM 821 N CYS A 57 -4.823 4.287 3.823 1.00 0.00 N ATOM 822 CA CYS A 57 -3.652 4.964 4.438 1.00 0.00 C ATOM 823 C CYS A 57 -3.588 6.421 3.985 1.00 0.00 C ATOM 824 O CYS A 57 -3.880 6.752 2.853 1.00 0.00 O ATOM 825 CB CYS A 57 -2.377 4.245 3.997 1.00 0.00 C ATOM 826 SG CYS A 57 -0.939 5.020 4.775 1.00 0.00 S ATOM 0 H CYS A 57 -5.035 4.565 2.865 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.747 4.933 5.523 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.428 3.192 4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.282 4.286 2.912 1.00 0.00 H new ATOM 831 N SER A 58 -3.199 7.298 4.858 1.00 0.00 N ATOM 832 CA SER A 58 -3.108 8.726 4.460 1.00 0.00 C ATOM 833 C SER A 58 -1.783 9.314 4.931 1.00 0.00 C ATOM 834 O SER A 58 -1.420 10.417 4.577 1.00 0.00 O ATOM 835 CB SER A 58 -4.271 9.509 5.066 1.00 0.00 C ATOM 836 OG SER A 58 -4.290 10.821 4.518 1.00 0.00 O ATOM 0 H SER A 58 -2.941 7.093 5.823 1.00 0.00 H new ATOM 0 HA SER A 58 -3.160 8.796 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.213 9.002 4.858 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.167 9.557 6.150 1.00 0.00 H new ATOM 0 HG SER A 58 -3.387 11.066 4.226 1.00 0.00 H new ATOM 842 N ALA A 59 -1.056 8.587 5.722 1.00 0.00 N ATOM 843 CA ALA A 59 0.249 9.106 6.211 1.00 0.00 C ATOM 844 C ALA A 59 1.067 7.937 6.762 1.00 0.00 C ATOM 845 O ALA A 59 1.411 7.018 6.048 1.00 0.00 O ATOM 846 CB ALA A 59 -0.005 10.142 7.304 1.00 0.00 C ATOM 0 H ALA A 59 -1.306 7.655 6.053 1.00 0.00 H new ATOM 0 HA ALA A 59 0.802 9.579 5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.947 10.528 7.668 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.597 10.962 6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.547 9.677 8.127 1.00 0.00 H new ATOM 852 N ASP A 60 1.344 7.945 8.040 1.00 0.00 N ATOM 853 CA ASP A 60 2.096 6.819 8.643 1.00 0.00 C ATOM 854 C ASP A 60 1.072 5.857 9.229 1.00 0.00 C ATOM 855 O ASP A 60 1.285 5.237 10.252 1.00 0.00 O ATOM 856 CB ASP A 60 3.018 7.340 9.748 1.00 0.00 C ATOM 857 CG ASP A 60 3.698 6.160 10.445 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.258 5.331 9.748 1.00 0.00 O ATOM 859 OD2 ASP A 60 3.647 6.106 11.662 1.00 0.00 O ATOM 0 H ASP A 60 1.079 8.687 8.688 1.00 0.00 H new ATOM 0 HA ASP A 60 2.713 6.319 7.896 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.769 8.008 9.325 1.00 0.00 H new ATOM 0 HB3 ASP A 60 2.445 7.921 10.470 1.00 0.00 H new ATOM 864 N LYS A 61 -0.047 5.743 8.573 1.00 0.00 N ATOM 865 CA LYS A 61 -1.117 4.841 9.054 1.00 0.00 C ATOM 866 C LYS A 61 -1.215 3.638 8.118 1.00 0.00 C ATOM 867 O LYS A 61 -2.035 2.760 8.299 1.00 0.00 O ATOM 868 CB LYS A 61 -2.451 5.593 9.065 1.00 0.00 C ATOM 869 CG LYS A 61 -3.601 4.599 9.234 1.00 0.00 C ATOM 870 CD LYS A 61 -4.812 5.318 9.830 1.00 0.00 C ATOM 871 CE LYS A 61 -5.575 6.043 8.720 1.00 0.00 C ATOM 872 NZ LYS A 61 -6.556 5.109 8.099 1.00 0.00 N ATOM 0 H LYS A 61 -0.265 6.245 7.712 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.887 4.501 10.064 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.463 6.320 9.877 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.573 6.151 8.136 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.862 4.161 8.271 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.295 3.779 9.884 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.466 4.601 10.326 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.488 6.031 10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.092 6.912 9.127 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.879 6.410 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.075 5.602 7.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.052 4.293 7.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.227 4.779 8.822 1.00 0.00 H new ATOM 886 N CYS A 62 -0.383 3.594 7.114 1.00 0.00 N ATOM 887 CA CYS A 62 -0.428 2.451 6.160 1.00 0.00 C ATOM 888 C CYS A 62 -0.395 1.135 6.939 1.00 0.00 C ATOM 889 O CYS A 62 -1.110 0.203 6.631 1.00 0.00 O ATOM 890 CB CYS A 62 0.779 2.517 5.217 1.00 0.00 C ATOM 891 SG CYS A 62 0.641 3.948 4.104 1.00 0.00 S ATOM 0 H CYS A 62 0.325 4.300 6.913 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.346 2.506 5.575 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.698 2.588 5.798 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.842 1.599 4.633 1.00 0.00 H new ATOM 896 N ASN A 63 0.429 1.050 7.949 1.00 0.00 N ATOM 897 CA ASN A 63 0.503 -0.205 8.744 1.00 0.00 C ATOM 898 C ASN A 63 -0.256 -0.014 10.065 1.00 0.00 C ATOM 899 O ASN A 63 -1.458 0.162 10.071 1.00 0.00 O ATOM 900 CB ASN A 63 1.970 -0.548 9.014 1.00 0.00 C ATOM 901 CG ASN A 63 2.716 0.712 9.459 1.00 0.00 C ATOM 902 OD1 ASN A 63 2.143 1.582 10.083 1.00 0.00 O ATOM 903 ND2 ASN A 63 3.979 0.846 9.161 1.00 0.00 N ATOM 0 H ASN A 63 1.053 1.796 8.256 1.00 0.00 H new ATOM 0 HA ASN A 63 0.046 -1.025 8.190 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.039 -1.316 9.785 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.430 -0.957 8.115 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.486 1.682 9.452 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.460 0.115 8.637 1.00 0.00 H new ATOM 910 N THR A 64 0.424 -0.045 11.185 1.00 0.00 N ATOM 911 CA THR A 64 -0.280 0.136 12.485 1.00 0.00 C ATOM 912 C THR A 64 -1.572 -0.681 12.490 1.00 0.00 C ATOM 913 O THR A 64 -2.654 -0.149 12.339 1.00 0.00 O ATOM 914 CB THR A 64 -0.605 1.611 12.686 1.00 0.00 C ATOM 915 OG1 THR A 64 -0.259 2.339 11.515 1.00 0.00 O ATOM 916 CG2 THR A 64 0.204 2.122 13.871 1.00 0.00 C ATOM 0 H THR A 64 1.432 -0.187 11.252 1.00 0.00 H new ATOM 0 HA THR A 64 0.363 -0.207 13.295 1.00 0.00 H new ATOM 0 HB THR A 64 -1.670 1.741 12.878 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.163 3.289 11.737 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.014 3.178 14.032 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.061 1.556 14.764 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.267 1.998 13.666 1.00 0.00 H new ATOM 924 N TYR A 65 -1.468 -1.974 12.646 1.00 0.00 N ATOM 925 CA TYR A 65 -2.680 -2.822 12.646 1.00 0.00 C ATOM 926 C TYR A 65 -3.765 -2.210 13.543 1.00 0.00 C ATOM 927 O TYR A 65 -4.906 -2.114 13.138 1.00 0.00 O ATOM 928 CB TYR A 65 -2.335 -4.236 13.131 1.00 0.00 C ATOM 929 CG TYR A 65 -3.389 -5.201 12.647 1.00 0.00 C ATOM 930 CD1 TYR A 65 -3.507 -5.480 11.278 1.00 0.00 C ATOM 931 CD2 TYR A 65 -4.249 -5.820 13.563 1.00 0.00 C ATOM 932 CE1 TYR A 65 -4.485 -6.376 10.827 1.00 0.00 C ATOM 933 CE2 TYR A 65 -5.227 -6.717 13.112 1.00 0.00 C ATOM 934 CZ TYR A 65 -5.345 -6.995 11.744 1.00 0.00 C ATOM 935 OH TYR A 65 -6.308 -7.879 11.300 1.00 0.00 O ATOM 0 H TYR A 65 -0.589 -2.475 12.773 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.062 -2.879 11.627 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.355 -4.532 12.757 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.280 -4.256 14.219 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -2.844 -5.004 10.571 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.158 -5.606 14.618 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -4.576 -6.590 9.772 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.890 -7.194 13.819 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.818 -8.219 12.065 1.00 0.00 H new ATOM 945 N PRO A 66 -3.388 -1.815 14.738 1.00 0.00 N ATOM 946 CA PRO A 66 -4.333 -1.216 15.697 1.00 0.00 C ATOM 947 C PRO A 66 -4.583 0.255 15.350 1.00 0.00 C ATOM 948 O PRO A 66 -5.118 0.960 16.191 1.00 0.00 O ATOM 949 CB PRO A 66 -3.613 -1.344 17.042 1.00 0.00 C ATOM 950 CG PRO A 66 -2.106 -1.475 16.720 1.00 0.00 C ATOM 951 CD PRO A 66 -2.003 -1.924 15.249 1.00 0.00 C ATOM 952 OXT PRO A 66 -4.237 0.651 14.250 1.00 0.00 O ATOM 0 HA PRO A 66 -5.310 -1.700 15.696 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.802 -0.472 17.668 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.970 -2.215 17.592 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -1.594 -0.524 16.871 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -1.631 -2.201 17.380 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -1.320 -1.289 14.686 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.628 -2.944 15.169 1.00 0.00 H new TER 960 PRO A 66