USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 4 LYS NZ :NH3+ 180:sc= -0.108 (180deg=0) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= -0.102 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.095 X(o=-0.2,f=-0.49) USER MOD Set 2.2: A 21 LYS NZ :NH3+ 136:sc= -0.106 (180deg=-0.911) USER MOD Set 3.1: A 7 ASN : amide:sc= -1.5! C(o=-3.1!,f=-12!) USER MOD Set 3.2: A 8 SER OG : rot -19:sc= -1.63! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0673 X(o=-0.067,f=-0.36) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 51:sc= 0.15! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -39:sc= 0.266 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0391 USER MOD Single : A 39 LYS NZ :NH3+ 162:sc= -0.0362 (180deg=-0.482) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -5.13! C(o=-5.1!,f=-5.5!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.789 -21.264 7.155 1.00 0.00 N ATOM 2 CA ALA A 1 12.678 -19.945 6.469 1.00 0.00 C ATOM 3 C ALA A 1 11.253 -19.758 5.960 1.00 0.00 C ATOM 4 O ALA A 1 10.693 -20.643 5.314 1.00 0.00 O ATOM 5 CB ALA A 1 13.661 -19.900 5.299 1.00 0.00 C ATOM 0 H1 ALA A 1 13.760 -21.394 7.503 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.127 -21.295 7.956 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.557 -22.025 6.485 1.00 0.00 H new ATOM 0 HA ALA A 1 12.916 -19.143 7.168 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.583 -18.937 4.795 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.677 -20.033 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.426 -20.698 4.595 1.00 0.00 H new ATOM 10 N ASP A 2 10.671 -18.600 6.259 1.00 0.00 N ATOM 11 CA ASP A 2 9.309 -18.309 5.828 1.00 0.00 C ATOM 12 C ASP A 2 9.052 -16.804 5.848 1.00 0.00 C ATOM 13 O ASP A 2 7.974 -16.354 6.234 1.00 0.00 O ATOM 14 CB ASP A 2 8.309 -19.012 6.748 1.00 0.00 C ATOM 15 CG ASP A 2 8.159 -18.230 8.049 1.00 0.00 C ATOM 16 OD1 ASP A 2 9.088 -17.525 8.404 1.00 0.00 O ATOM 17 OD2 ASP A 2 7.116 -18.349 8.671 1.00 0.00 O ATOM 0 H ASP A 2 11.117 -17.854 6.793 1.00 0.00 H new ATOM 0 HA ASP A 2 9.183 -18.675 4.809 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.342 -19.097 6.251 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.648 -20.026 6.960 1.00 0.00 H new ATOM 22 N ASN A 3 10.050 -16.033 5.432 1.00 0.00 N ATOM 23 CA ASN A 3 9.922 -14.580 5.409 1.00 0.00 C ATOM 24 C ASN A 3 11.059 -13.956 4.607 1.00 0.00 C ATOM 25 O ASN A 3 12.195 -13.884 5.075 1.00 0.00 O ATOM 26 CB ASN A 3 9.942 -14.034 6.838 1.00 0.00 C ATOM 27 CG ASN A 3 9.145 -12.735 6.910 1.00 0.00 C ATOM 28 OD1 ASN A 3 7.996 -12.686 6.472 1.00 0.00 O ATOM 29 ND2 ASN A 3 9.690 -11.675 7.441 1.00 0.00 N ATOM 0 H ASN A 3 10.951 -16.386 5.108 1.00 0.00 H new ATOM 0 HA ASN A 3 8.975 -14.323 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.519 -14.769 7.523 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.970 -13.858 7.155 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.164 -10.803 7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.643 -11.718 7.803 1.00 0.00 H new ATOM 36 N LYS A 4 10.746 -13.509 3.395 1.00 0.00 N ATOM 37 CA LYS A 4 11.751 -12.895 2.534 1.00 0.00 C ATOM 38 C LYS A 4 11.119 -11.820 1.655 1.00 0.00 C ATOM 39 O LYS A 4 10.826 -10.717 2.119 1.00 0.00 O ATOM 40 CB LYS A 4 12.399 -13.963 1.650 1.00 0.00 C ATOM 41 CG LYS A 4 11.330 -14.946 1.168 1.00 0.00 C ATOM 42 CD LYS A 4 11.728 -15.500 -0.203 1.00 0.00 C ATOM 43 CE LYS A 4 10.810 -16.669 -0.566 1.00 0.00 C ATOM 44 NZ LYS A 4 11.230 -17.241 -1.877 1.00 0.00 N ATOM 0 H LYS A 4 9.812 -13.560 2.989 1.00 0.00 H new ATOM 0 HA LYS A 4 12.511 -12.432 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.889 -13.495 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.170 -14.493 2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.221 -15.761 1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.363 -14.446 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.655 -14.718 -0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.767 -15.831 -0.186 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.855 -17.435 0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.775 -16.330 -0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.607 -18.036 -2.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.166 -16.508 -2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.211 -17.579 -1.810 1.00 0.00 H new ATOM 58 N CYS A 5 10.911 -12.148 0.384 1.00 0.00 N ATOM 59 CA CYS A 5 10.310 -11.202 -0.549 1.00 0.00 C ATOM 60 C CYS A 5 8.871 -10.896 -0.152 1.00 0.00 C ATOM 61 O CYS A 5 8.162 -10.186 -0.864 1.00 0.00 O ATOM 62 CB CYS A 5 10.337 -11.779 -1.965 1.00 0.00 C ATOM 63 SG CYS A 5 11.866 -11.276 -2.792 1.00 0.00 S ATOM 0 H CYS A 5 11.147 -13.054 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 5 10.887 -10.277 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.272 -12.866 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 5 9.473 -11.427 -2.529 1.00 0.00 H new ATOM 68 N GLU A 6 8.449 -11.439 0.987 1.00 0.00 N ATOM 69 CA GLU A 6 7.090 -11.220 1.470 1.00 0.00 C ATOM 70 C GLU A 6 7.097 -10.338 2.715 1.00 0.00 C ATOM 71 O GLU A 6 6.094 -10.236 3.420 1.00 0.00 O ATOM 72 CB GLU A 6 6.430 -12.561 1.794 1.00 0.00 C ATOM 73 CG GLU A 6 7.073 -13.157 3.048 1.00 0.00 C ATOM 74 CD GLU A 6 6.957 -14.677 3.020 1.00 0.00 C ATOM 75 OE1 GLU A 6 5.853 -15.170 3.186 1.00 0.00 O ATOM 76 OE2 GLU A 6 7.973 -15.326 2.834 1.00 0.00 O ATOM 0 H GLU A 6 9.024 -12.029 1.588 1.00 0.00 H new ATOM 0 HA GLU A 6 6.523 -10.716 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.360 -12.423 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.543 -13.246 0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.122 -12.865 3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.585 -12.763 3.939 1.00 0.00 H new ATOM 83 N ASN A 7 8.235 -9.704 2.979 1.00 0.00 N ATOM 84 CA ASN A 7 8.360 -8.834 4.141 1.00 0.00 C ATOM 85 C ASN A 7 7.740 -7.469 3.858 1.00 0.00 C ATOM 86 O ASN A 7 6.556 -7.251 4.111 1.00 0.00 O ATOM 87 CB ASN A 7 9.836 -8.662 4.508 1.00 0.00 C ATOM 88 CG ASN A 7 9.968 -7.737 5.714 1.00 0.00 C ATOM 89 OD1 ASN A 7 8.978 -7.166 6.172 1.00 0.00 O ATOM 90 ND2 ASN A 7 11.139 -7.556 6.260 1.00 0.00 N ATOM 0 H ASN A 7 9.077 -9.776 2.408 1.00 0.00 H new ATOM 0 HA ASN A 7 7.830 -9.294 4.975 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.279 -9.632 4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.384 -8.250 3.661 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.235 -6.941 7.068 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.958 -8.030 5.879 1.00 0.00 H new ATOM 97 N SER A 8 8.549 -6.554 3.334 1.00 0.00 N ATOM 98 CA SER A 8 8.070 -5.214 3.022 1.00 0.00 C ATOM 99 C SER A 8 8.621 -4.748 1.677 1.00 0.00 C ATOM 100 O SER A 8 9.598 -5.298 1.169 1.00 0.00 O ATOM 101 CB SER A 8 8.503 -4.237 4.115 1.00 0.00 C ATOM 102 OG SER A 8 8.687 -4.947 5.332 1.00 0.00 O ATOM 0 H SER A 8 9.533 -6.715 3.118 1.00 0.00 H new ATOM 0 HA SER A 8 6.982 -5.242 2.968 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.429 -3.739 3.828 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.749 -3.460 4.244 1.00 0.00 H new ATOM 0 HG SER A 8 8.215 -5.804 5.285 1.00 0.00 H new ATOM 108 N LEU A 9 7.983 -3.736 1.104 1.00 0.00 N ATOM 109 CA LEU A 9 8.411 -3.204 -0.184 1.00 0.00 C ATOM 110 C LEU A 9 9.814 -2.619 -0.080 1.00 0.00 C ATOM 111 O LEU A 9 10.612 -2.736 -1.007 1.00 0.00 O ATOM 112 CB LEU A 9 7.437 -2.122 -0.656 1.00 0.00 C ATOM 113 CG LEU A 9 6.033 -2.424 -0.127 1.00 0.00 C ATOM 114 CD1 LEU A 9 5.824 -1.707 1.210 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.992 -1.937 -1.135 1.00 0.00 C ATOM 0 H LEU A 9 7.171 -3.269 1.508 1.00 0.00 H new ATOM 0 HA LEU A 9 8.421 -4.020 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.766 -1.144 -0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.424 -2.081 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 9 5.924 -3.499 0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.824 -1.923 1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.565 -2.055 1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.934 -0.632 1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.992 -2.152 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.101 -0.862 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.139 -2.449 -2.086 1.00 0.00 H new ATOM 127 N ARG A 10 10.103 -1.985 1.052 1.00 0.00 N ATOM 128 CA ARG A 10 11.415 -1.380 1.264 1.00 0.00 C ATOM 129 C ARG A 10 12.524 -2.399 1.017 1.00 0.00 C ATOM 130 O ARG A 10 13.305 -2.270 0.080 1.00 0.00 O ATOM 131 CB ARG A 10 11.514 -0.845 2.694 1.00 0.00 C ATOM 132 CG ARG A 10 10.801 0.503 2.786 1.00 0.00 C ATOM 133 CD ARG A 10 10.863 1.017 4.226 1.00 0.00 C ATOM 134 NE ARG A 10 9.593 0.774 4.903 1.00 0.00 N ATOM 135 CZ ARG A 10 9.389 1.191 6.149 1.00 0.00 C ATOM 136 NH1 ARG A 10 10.332 1.827 6.787 1.00 0.00 N ATOM 137 NH2 ARG A 10 8.244 0.962 6.734 1.00 0.00 N ATOM 0 H ARG A 10 9.453 -1.877 1.831 1.00 0.00 H new ATOM 0 HA ARG A 10 11.535 -0.557 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.065 -1.554 3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.560 -0.735 2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.269 1.221 2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.763 0.399 2.470 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.671 0.520 4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.087 2.084 4.230 1.00 0.00 H new ATOM 0 HE ARG A 10 8.850 0.276 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.226 2.005 6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.175 2.147 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.507 0.464 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.087 1.282 7.690 1.00 0.00 H new ATOM 151 N ARG A 11 12.586 -3.406 1.870 1.00 0.00 N ATOM 152 CA ARG A 11 13.599 -4.449 1.747 1.00 0.00 C ATOM 153 C ARG A 11 13.639 -4.992 0.324 1.00 0.00 C ATOM 154 O ARG A 11 14.712 -5.181 -0.247 1.00 0.00 O ATOM 155 CB ARG A 11 13.304 -5.596 2.721 1.00 0.00 C ATOM 156 CG ARG A 11 12.081 -5.252 3.581 1.00 0.00 C ATOM 157 CD ARG A 11 12.442 -4.104 4.533 1.00 0.00 C ATOM 158 NE ARG A 11 12.748 -4.627 5.856 1.00 0.00 N ATOM 159 CZ ARG A 11 13.312 -3.861 6.784 1.00 0.00 C ATOM 160 NH1 ARG A 11 13.602 -2.617 6.517 1.00 0.00 N ATOM 161 NH2 ARG A 11 13.576 -4.353 7.963 1.00 0.00 N ATOM 0 H ARG A 11 11.948 -3.527 2.657 1.00 0.00 H new ATOM 0 HA ARG A 11 14.567 -4.011 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.122 -6.517 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.169 -5.774 3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.244 -4.964 2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.764 -6.126 4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.299 -3.555 4.144 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.613 -3.399 4.595 1.00 0.00 H new ATOM 0 HE ARG A 11 12.526 -5.598 6.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.396 -2.232 5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.035 -2.030 7.230 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.350 -5.325 8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.009 -3.765 8.676 1.00 0.00 H new ATOM 175 N GLU A 12 12.463 -5.247 -0.239 1.00 0.00 N ATOM 176 CA GLU A 12 12.375 -5.772 -1.596 1.00 0.00 C ATOM 177 C GLU A 12 13.034 -4.815 -2.586 1.00 0.00 C ATOM 178 O GLU A 12 13.923 -5.208 -3.340 1.00 0.00 O ATOM 179 CB GLU A 12 10.908 -5.977 -1.983 1.00 0.00 C ATOM 180 CG GLU A 12 10.311 -7.113 -1.151 1.00 0.00 C ATOM 181 CD GLU A 12 8.793 -6.981 -1.099 1.00 0.00 C ATOM 182 OE1 GLU A 12 8.240 -6.379 -2.004 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.206 -7.484 -0.155 1.00 0.00 O ATOM 0 H GLU A 12 11.564 -5.100 0.219 1.00 0.00 H new ATOM 0 HA GLU A 12 12.897 -6.728 -1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.346 -5.058 -1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.831 -6.211 -3.045 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.586 -8.075 -1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.721 -7.089 -0.141 1.00 0.00 H new ATOM 190 N ILE A 13 12.598 -3.562 -2.573 1.00 0.00 N ATOM 191 CA ILE A 13 13.152 -2.559 -3.475 1.00 0.00 C ATOM 192 C ILE A 13 14.661 -2.455 -3.290 1.00 0.00 C ATOM 193 O ILE A 13 15.406 -2.309 -4.258 1.00 0.00 O ATOM 194 CB ILE A 13 12.503 -1.205 -3.209 1.00 0.00 C ATOM 195 CG1 ILE A 13 11.018 -1.266 -3.580 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.192 -0.132 -4.056 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.260 -0.164 -2.841 1.00 0.00 C ATOM 0 H ILE A 13 11.866 -3.217 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 13 12.945 -2.860 -4.502 1.00 0.00 H new ATOM 0 HB ILE A 13 12.605 -0.958 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.896 -1.146 -4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.607 -2.242 -3.320 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.728 0.836 -3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.249 -0.085 -3.794 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.090 -0.381 -5.112 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.204 -0.208 -3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.371 -0.304 -1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.664 0.808 -3.124 1.00 0.00 H new ATOM 209 N ALA A 14 15.104 -2.538 -2.039 1.00 0.00 N ATOM 210 CA ALA A 14 16.528 -2.460 -1.736 1.00 0.00 C ATOM 211 C ALA A 14 17.311 -3.470 -2.567 1.00 0.00 C ATOM 212 O ALA A 14 18.047 -3.101 -3.484 1.00 0.00 O ATOM 213 CB ALA A 14 16.762 -2.721 -0.258 1.00 0.00 C ATOM 0 H ALA A 14 14.502 -2.658 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 14 16.877 -1.458 -1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.829 -2.660 -0.042 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.230 -1.975 0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.396 -3.715 -0.002 1.00 0.00 H new ATOM 219 N CYS A 15 17.139 -4.742 -2.243 1.00 0.00 N ATOM 220 CA CYS A 15 17.827 -5.810 -2.962 1.00 0.00 C ATOM 221 C CYS A 15 17.417 -5.823 -4.429 1.00 0.00 C ATOM 222 O CYS A 15 18.177 -6.258 -5.295 1.00 0.00 O ATOM 223 CB CYS A 15 17.518 -7.163 -2.322 1.00 0.00 C ATOM 224 SG CYS A 15 19.069 -7.997 -1.902 1.00 0.00 S ATOM 0 H CYS A 15 16.531 -5.062 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 15 18.900 -5.625 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.913 -7.024 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.936 -7.778 -3.008 1.00 0.00 H new ATOM 229 N GLY A 16 16.208 -5.342 -4.699 1.00 0.00 N ATOM 230 CA GLY A 16 15.700 -5.302 -6.065 1.00 0.00 C ATOM 231 C GLY A 16 16.579 -4.423 -6.945 1.00 0.00 C ATOM 232 O GLY A 16 17.322 -4.922 -7.787 1.00 0.00 O ATOM 0 H GLY A 16 15.566 -4.977 -3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 16 15.663 -6.312 -6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.679 -4.920 -6.067 1.00 0.00 H new ATOM 236 N GLN A 17 16.493 -3.110 -6.736 1.00 0.00 N ATOM 237 CA GLN A 17 17.287 -2.166 -7.513 1.00 0.00 C ATOM 238 C GLN A 17 18.771 -2.506 -7.413 1.00 0.00 C ATOM 239 O GLN A 17 19.532 -2.332 -8.367 1.00 0.00 O ATOM 240 CB GLN A 17 17.056 -0.744 -7.007 1.00 0.00 C ATOM 241 CG GLN A 17 15.594 -0.355 -7.242 1.00 0.00 C ATOM 242 CD GLN A 17 15.488 0.583 -8.439 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.225 1.565 -8.527 1.00 0.00 O ATOM 244 NE2 GLN A 17 14.610 0.337 -9.373 1.00 0.00 N ATOM 0 H GLN A 17 15.885 -2.680 -6.039 1.00 0.00 H new ATOM 0 HA GLN A 17 16.977 -2.234 -8.556 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.295 -0.680 -5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.717 -0.049 -7.525 1.00 0.00 H new ATOM 0 HG2 GLN A 17 14.995 -1.249 -7.416 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.191 0.130 -6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.000 -0.477 -9.298 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.534 0.959 -10.178 1.00 0.00 H new ATOM 253 N CYS A 18 19.185 -2.983 -6.241 1.00 0.00 N ATOM 254 CA CYS A 18 20.583 -3.331 -6.023 1.00 0.00 C ATOM 255 C CYS A 18 21.091 -4.278 -7.102 1.00 0.00 C ATOM 256 O CYS A 18 21.770 -3.866 -8.032 1.00 0.00 O ATOM 257 CB CYS A 18 20.752 -3.989 -4.654 1.00 0.00 C ATOM 258 SG CYS A 18 22.480 -4.457 -4.407 1.00 0.00 S ATOM 0 H CYS A 18 18.577 -3.136 -5.436 1.00 0.00 H new ATOM 0 HA CYS A 18 21.166 -2.411 -6.066 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.436 -3.302 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.114 -4.870 -4.583 1.00 0.00 H new ATOM 263 N ARG A 19 20.778 -5.559 -6.956 1.00 0.00 N ATOM 264 CA ARG A 19 21.230 -6.554 -7.919 1.00 0.00 C ATOM 265 C ARG A 19 20.827 -6.176 -9.336 1.00 0.00 C ATOM 266 O ARG A 19 21.496 -6.549 -10.300 1.00 0.00 O ATOM 267 CB ARG A 19 20.636 -7.923 -7.564 1.00 0.00 C ATOM 268 CG ARG A 19 21.123 -8.354 -6.178 1.00 0.00 C ATOM 269 CD ARG A 19 22.645 -8.521 -6.189 1.00 0.00 C ATOM 270 NE ARG A 19 23.292 -7.283 -5.773 1.00 0.00 N ATOM 271 CZ ARG A 19 24.485 -7.294 -5.189 1.00 0.00 C ATOM 272 NH1 ARG A 19 25.100 -8.426 -4.981 1.00 0.00 N ATOM 273 NH2 ARG A 19 25.043 -6.172 -4.827 1.00 0.00 N ATOM 0 H ARG A 19 20.219 -5.931 -6.188 1.00 0.00 H new ATOM 0 HA ARG A 19 22.318 -6.598 -7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.547 -7.872 -7.578 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.930 -8.662 -8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.835 -7.611 -5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 19 20.648 -9.292 -5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 19 22.934 -9.333 -5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 19 22.980 -8.797 -7.189 1.00 0.00 H new ATOM 0 HE ARG A 19 22.821 -6.393 -5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 19 24.665 -9.303 -5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 19 26.016 -8.434 -4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 19 24.563 -5.287 -4.992 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.959 -6.179 -4.378 1.00 0.00 H new ATOM 287 N ASP A 20 19.736 -5.438 -9.456 1.00 0.00 N ATOM 288 CA ASP A 20 19.246 -5.017 -10.762 1.00 0.00 C ATOM 289 C ASP A 20 20.102 -3.885 -11.316 1.00 0.00 C ATOM 290 O ASP A 20 19.999 -3.538 -12.493 1.00 0.00 O ATOM 291 CB ASP A 20 17.793 -4.564 -10.658 1.00 0.00 C ATOM 292 CG ASP A 20 16.882 -5.763 -10.420 1.00 0.00 C ATOM 293 OD1 ASP A 20 17.382 -6.875 -10.451 1.00 0.00 O ATOM 294 OD2 ASP A 20 15.699 -5.552 -10.209 1.00 0.00 O ATOM 0 H ASP A 20 19.173 -5.118 -8.668 1.00 0.00 H new ATOM 0 HA ASP A 20 19.307 -5.867 -11.442 1.00 0.00 H new ATOM 0 HB2 ASP A 20 17.685 -3.849 -9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.498 -4.051 -11.573 1.00 0.00 H new ATOM 299 N LYS A 21 20.962 -3.325 -10.468 1.00 0.00 N ATOM 300 CA LYS A 21 21.838 -2.243 -10.893 1.00 0.00 C ATOM 301 C LYS A 21 23.218 -2.782 -11.230 1.00 0.00 C ATOM 302 O LYS A 21 23.922 -2.220 -12.067 1.00 0.00 O ATOM 303 CB LYS A 21 21.953 -1.199 -9.781 1.00 0.00 C ATOM 304 CG LYS A 21 20.728 -0.275 -9.803 1.00 0.00 C ATOM 305 CD LYS A 21 21.136 1.093 -10.345 1.00 0.00 C ATOM 306 CE LYS A 21 19.955 2.060 -10.227 1.00 0.00 C ATOM 307 NZ LYS A 21 19.587 2.215 -8.790 1.00 0.00 N ATOM 0 H LYS A 21 21.069 -3.601 -9.492 1.00 0.00 H new ATOM 0 HA LYS A 21 21.412 -1.779 -11.783 1.00 0.00 H new ATOM 0 HB2 LYS A 21 22.029 -1.693 -8.813 1.00 0.00 H new ATOM 0 HB3 LYS A 21 22.863 -0.614 -9.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 19.944 -0.706 -10.426 1.00 0.00 H new ATOM 0 HG3 LYS A 21 20.317 -0.173 -8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 21 21.991 1.477 -9.788 1.00 0.00 H new ATOM 0 HD3 LYS A 21 21.446 1.006 -11.386 1.00 0.00 H new ATOM 0 HE2 LYS A 21 20.219 3.028 -10.653 1.00 0.00 H new ATOM 0 HE3 LYS A 21 19.104 1.683 -10.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.419 3.220 -8.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.723 1.671 -8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 20.362 1.862 -8.193 1.00 0.00 H new ATOM 321 N VAL A 22 23.593 -3.870 -10.574 1.00 0.00 N ATOM 322 CA VAL A 22 24.898 -4.485 -10.810 1.00 0.00 C ATOM 323 C VAL A 22 24.740 -5.854 -11.465 1.00 0.00 C ATOM 324 O VAL A 22 25.194 -6.070 -12.591 1.00 0.00 O ATOM 325 CB VAL A 22 25.646 -4.634 -9.491 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.829 -3.658 -9.455 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.707 -4.337 -8.329 1.00 0.00 C ATOM 0 H VAL A 22 23.019 -4.345 -9.878 1.00 0.00 H new ATOM 0 HA VAL A 22 25.465 -3.840 -11.481 1.00 0.00 H new ATOM 0 HB VAL A 22 26.016 -5.656 -9.404 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.362 -3.767 -8.510 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.506 -3.876 -10.281 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.461 -2.636 -9.548 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.247 -4.445 -7.388 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.331 -3.318 -8.417 1.00 0.00 H new ATOM 0 HG23 VAL A 22 23.870 -5.035 -8.350 1.00 0.00 H new ATOM 337 N LYS A 23 24.097 -6.773 -10.752 1.00 0.00 N ATOM 338 CA LYS A 23 23.888 -8.114 -11.273 1.00 0.00 C ATOM 339 C LYS A 23 22.642 -8.163 -12.153 1.00 0.00 C ATOM 340 O LYS A 23 22.514 -7.400 -13.111 1.00 0.00 O ATOM 341 CB LYS A 23 23.740 -9.110 -10.122 1.00 0.00 C ATOM 342 CG LYS A 23 24.938 -8.983 -9.180 1.00 0.00 C ATOM 343 CD LYS A 23 26.224 -9.325 -9.936 1.00 0.00 C ATOM 344 CE LYS A 23 27.239 -9.933 -8.967 1.00 0.00 C ATOM 345 NZ LYS A 23 28.579 -9.977 -9.617 1.00 0.00 N ATOM 0 H LYS A 23 23.715 -6.613 -9.820 1.00 0.00 H new ATOM 0 HA LYS A 23 24.755 -8.384 -11.876 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.815 -8.919 -9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.677 -10.126 -10.512 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.996 -7.969 -8.784 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.816 -9.652 -8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.009 -10.027 -10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.637 -8.428 -10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.285 -9.341 -8.053 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.928 -10.938 -8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.270 -10.390 -8.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.529 -10.559 -10.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.875 -9.012 -9.869 1.00 0.00 H new ATOM 359 N THR A 24 21.723 -9.065 -11.820 1.00 0.00 N ATOM 360 CA THR A 24 20.488 -9.203 -12.584 1.00 0.00 C ATOM 361 C THR A 24 19.342 -9.646 -11.678 1.00 0.00 C ATOM 362 O THR A 24 19.459 -9.631 -10.451 1.00 0.00 O ATOM 363 CB THR A 24 20.681 -10.225 -13.708 1.00 0.00 C ATOM 364 OG1 THR A 24 19.466 -10.361 -14.433 1.00 0.00 O ATOM 365 CG2 THR A 24 21.074 -11.575 -13.109 1.00 0.00 C ATOM 0 H THR A 24 21.809 -9.707 -11.032 1.00 0.00 H new ATOM 0 HA THR A 24 20.239 -8.233 -13.015 1.00 0.00 H new ATOM 0 HB THR A 24 21.470 -9.885 -14.379 1.00 0.00 H new ATOM 0 HG1 THR A 24 19.139 -9.474 -14.693 1.00 0.00 H new ATOM 0 HG21 THR A 24 21.211 -12.302 -13.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 22.005 -11.469 -12.552 1.00 0.00 H new ATOM 0 HG23 THR A 24 20.287 -11.918 -12.438 1.00 0.00 H new ATOM 373 N ASP A 25 18.230 -10.038 -12.292 1.00 0.00 N ATOM 374 CA ASP A 25 17.067 -10.481 -11.533 1.00 0.00 C ATOM 375 C ASP A 25 17.371 -11.782 -10.796 1.00 0.00 C ATOM 376 O ASP A 25 16.963 -11.968 -9.647 1.00 0.00 O ATOM 377 CB ASP A 25 15.876 -10.686 -12.470 1.00 0.00 C ATOM 378 CG ASP A 25 15.545 -9.381 -13.186 1.00 0.00 C ATOM 379 OD1 ASP A 25 16.275 -9.027 -14.098 1.00 0.00 O ATOM 380 OD2 ASP A 25 14.568 -8.753 -12.811 1.00 0.00 O ATOM 0 H ASP A 25 18.110 -10.058 -13.305 1.00 0.00 H new ATOM 0 HA ASP A 25 16.821 -9.712 -10.801 1.00 0.00 H new ATOM 0 HB2 ASP A 25 16.106 -11.462 -13.200 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.011 -11.028 -11.902 1.00 0.00 H new ATOM 385 N GLY A 26 18.090 -12.679 -11.461 1.00 0.00 N ATOM 386 CA GLY A 26 18.445 -13.959 -10.860 1.00 0.00 C ATOM 387 C GLY A 26 19.110 -13.754 -9.500 1.00 0.00 C ATOM 388 O GLY A 26 18.838 -14.484 -8.540 1.00 0.00 O ATOM 0 H GLY A 26 18.437 -12.545 -12.411 1.00 0.00 H new ATOM 0 HA2 GLY A 26 17.551 -14.572 -10.744 1.00 0.00 H new ATOM 0 HA3 GLY A 26 19.120 -14.502 -11.522 1.00 0.00 H new ATOM 392 N TYR A 27 19.981 -12.751 -9.421 1.00 0.00 N ATOM 393 CA TYR A 27 20.677 -12.455 -8.176 1.00 0.00 C ATOM 394 C TYR A 27 19.699 -11.910 -7.138 1.00 0.00 C ATOM 395 O TYR A 27 19.725 -12.314 -5.974 1.00 0.00 O ATOM 396 CB TYR A 27 21.784 -11.433 -8.424 1.00 0.00 C ATOM 397 CG TYR A 27 23.115 -12.142 -8.512 1.00 0.00 C ATOM 398 CD1 TYR A 27 23.509 -12.745 -9.712 1.00 0.00 C ATOM 399 CD2 TYR A 27 23.953 -12.197 -7.392 1.00 0.00 C ATOM 400 CE1 TYR A 27 24.741 -13.403 -9.793 1.00 0.00 C ATOM 401 CE2 TYR A 27 25.185 -12.855 -7.473 1.00 0.00 C ATOM 402 CZ TYR A 27 25.580 -13.458 -8.673 1.00 0.00 C ATOM 403 OH TYR A 27 26.795 -14.107 -8.753 1.00 0.00 O ATOM 0 H TYR A 27 20.219 -12.135 -10.199 1.00 0.00 H new ATOM 0 HA TYR A 27 21.118 -13.377 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.589 -10.887 -9.347 1.00 0.00 H new ATOM 0 HB3 TYR A 27 21.803 -10.700 -7.618 1.00 0.00 H new ATOM 0 HD1 TYR A 27 22.862 -12.702 -10.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 23.649 -11.732 -6.466 1.00 0.00 H new ATOM 0 HE1 TYR A 27 25.045 -13.868 -10.719 1.00 0.00 H new ATOM 0 HE2 TYR A 27 25.832 -12.898 -6.609 1.00 0.00 H new ATOM 0 HH TYR A 27 27.253 -14.051 -7.889 1.00 0.00 H new ATOM 413 N PHE A 28 18.840 -10.991 -7.567 1.00 0.00 N ATOM 414 CA PHE A 28 17.855 -10.402 -6.663 1.00 0.00 C ATOM 415 C PHE A 28 17.152 -11.493 -5.858 1.00 0.00 C ATOM 416 O PHE A 28 17.046 -11.404 -4.633 1.00 0.00 O ATOM 417 CB PHE A 28 16.821 -9.611 -7.464 1.00 0.00 C ATOM 418 CG PHE A 28 15.445 -9.852 -6.892 1.00 0.00 C ATOM 419 CD1 PHE A 28 15.112 -9.337 -5.634 1.00 0.00 C ATOM 420 CD2 PHE A 28 14.502 -10.590 -7.619 1.00 0.00 C ATOM 421 CE1 PHE A 28 13.836 -9.560 -5.102 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.227 -10.813 -7.087 1.00 0.00 C ATOM 423 CZ PHE A 28 12.894 -10.298 -5.829 1.00 0.00 C ATOM 0 H PHE A 28 18.804 -10.640 -8.524 1.00 0.00 H new ATOM 0 HA PHE A 28 18.371 -9.732 -5.976 1.00 0.00 H new ATOM 0 HB2 PHE A 28 17.058 -8.547 -7.433 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.849 -9.913 -8.511 1.00 0.00 H new ATOM 0 HD1 PHE A 28 15.839 -8.768 -5.074 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.759 -10.987 -8.590 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.579 -9.163 -4.131 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.500 -11.382 -7.647 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.910 -10.470 -5.419 1.00 0.00 H new ATOM 433 N TYR A 29 16.673 -12.520 -6.553 1.00 0.00 N ATOM 434 CA TYR A 29 15.983 -13.622 -5.890 1.00 0.00 C ATOM 435 C TYR A 29 16.914 -14.317 -4.901 1.00 0.00 C ATOM 436 O TYR A 29 16.550 -14.550 -3.747 1.00 0.00 O ATOM 437 CB TYR A 29 15.493 -14.632 -6.931 1.00 0.00 C ATOM 438 CG TYR A 29 14.419 -15.501 -6.322 1.00 0.00 C ATOM 439 CD1 TYR A 29 13.105 -15.027 -6.227 1.00 0.00 C ATOM 440 CD2 TYR A 29 14.737 -16.781 -5.853 1.00 0.00 C ATOM 441 CE1 TYR A 29 12.109 -15.831 -5.663 1.00 0.00 C ATOM 442 CE2 TYR A 29 13.741 -17.587 -5.289 1.00 0.00 C ATOM 443 CZ TYR A 29 12.427 -17.112 -5.194 1.00 0.00 C ATOM 444 OH TYR A 29 11.445 -17.906 -4.638 1.00 0.00 O ATOM 0 H TYR A 29 16.749 -12.613 -7.566 1.00 0.00 H new ATOM 0 HA TYR A 29 15.129 -13.219 -5.346 1.00 0.00 H new ATOM 0 HB2 TYR A 29 15.102 -14.110 -7.804 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.324 -15.249 -7.274 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.860 -14.040 -6.590 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.751 -17.147 -5.926 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.096 -15.464 -5.589 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.986 -18.575 -4.927 1.00 0.00 H new ATOM 0 HH TYR A 29 11.833 -18.763 -4.365 1.00 0.00 H new ATOM 454 N GLU A 30 18.119 -14.638 -5.360 1.00 0.00 N ATOM 455 CA GLU A 30 19.100 -15.303 -4.505 1.00 0.00 C ATOM 456 C GLU A 30 19.261 -14.542 -3.193 1.00 0.00 C ATOM 457 O GLU A 30 19.390 -15.141 -2.127 1.00 0.00 O ATOM 458 CB GLU A 30 20.448 -15.383 -5.220 1.00 0.00 C ATOM 459 CG GLU A 30 20.810 -16.849 -5.466 1.00 0.00 C ATOM 460 CD GLU A 30 22.081 -16.939 -6.303 1.00 0.00 C ATOM 461 OE1 GLU A 30 22.079 -16.420 -7.406 1.00 0.00 O ATOM 462 OE2 GLU A 30 23.038 -17.527 -5.827 1.00 0.00 O ATOM 0 H GLU A 30 18.439 -14.451 -6.310 1.00 0.00 H new ATOM 0 HA GLU A 30 18.746 -16.311 -4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 30 20.402 -14.845 -6.167 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.220 -14.903 -4.618 1.00 0.00 H new ATOM 0 HG2 GLU A 30 20.954 -17.361 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 30 19.991 -17.353 -5.978 1.00 0.00 H new ATOM 469 N CYS A 31 19.248 -13.216 -3.276 1.00 0.00 N ATOM 470 CA CYS A 31 19.391 -12.388 -2.087 1.00 0.00 C ATOM 471 C CYS A 31 18.164 -12.522 -1.195 1.00 0.00 C ATOM 472 O CYS A 31 18.275 -12.905 -0.037 1.00 0.00 O ATOM 473 CB CYS A 31 19.567 -10.923 -2.490 1.00 0.00 C ATOM 474 SG CYS A 31 18.503 -9.884 -1.461 1.00 0.00 S ATOM 0 H CYS A 31 19.141 -12.696 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 31 20.270 -12.723 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.609 -10.625 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 31 19.315 -10.791 -3.542 1.00 0.00 H new ATOM 479 N CYS A 32 16.998 -12.201 -1.745 1.00 0.00 N ATOM 480 CA CYS A 32 15.755 -12.285 -0.982 1.00 0.00 C ATOM 481 C CYS A 32 15.757 -13.519 -0.082 1.00 0.00 C ATOM 482 O CYS A 32 15.226 -13.495 1.030 1.00 0.00 O ATOM 483 CB CYS A 32 14.560 -12.349 -1.931 1.00 0.00 C ATOM 484 SG CYS A 32 13.245 -11.272 -1.316 1.00 0.00 S ATOM 0 H CYS A 32 16.886 -11.883 -2.708 1.00 0.00 H new ATOM 0 HA CYS A 32 15.677 -11.394 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 32 14.860 -12.040 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.198 -13.374 -2.009 1.00 0.00 H new ATOM 489 N THR A 33 16.365 -14.596 -0.570 1.00 0.00 N ATOM 490 CA THR A 33 16.437 -15.835 0.198 1.00 0.00 C ATOM 491 C THR A 33 17.551 -15.755 1.236 1.00 0.00 C ATOM 492 O THR A 33 17.365 -16.134 2.393 1.00 0.00 O ATOM 493 CB THR A 33 16.693 -17.017 -0.738 1.00 0.00 C ATOM 494 OG1 THR A 33 17.958 -16.858 -1.364 1.00 0.00 O ATOM 495 CG2 THR A 33 15.598 -17.073 -1.805 1.00 0.00 C ATOM 0 H THR A 33 16.812 -14.637 -1.486 1.00 0.00 H new ATOM 0 HA THR A 33 15.486 -15.979 0.711 1.00 0.00 H new ATOM 0 HB THR A 33 16.685 -17.943 -0.163 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.094 -15.914 -1.591 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.782 -17.916 -2.471 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.627 -17.196 -1.324 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.603 -16.148 -2.381 1.00 0.00 H new ATOM 503 N SER A 34 18.711 -15.262 0.815 1.00 0.00 N ATOM 504 CA SER A 34 19.850 -15.138 1.720 1.00 0.00 C ATOM 505 C SER A 34 19.774 -13.836 2.515 1.00 0.00 C ATOM 506 O SER A 34 19.248 -12.834 2.042 1.00 0.00 O ATOM 507 CB SER A 34 21.154 -15.172 0.921 1.00 0.00 C ATOM 508 OG SER A 34 22.188 -15.715 1.734 1.00 0.00 O ATOM 0 H SER A 34 18.888 -14.944 -0.138 1.00 0.00 H new ATOM 0 HA SER A 34 19.825 -15.975 2.418 1.00 0.00 H new ATOM 0 HB2 SER A 34 21.028 -15.775 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 34 21.421 -14.167 0.596 1.00 0.00 H new ATOM 0 HG SER A 34 23.025 -15.740 1.225 1.00 0.00 H new ATOM 514 N ASP A 35 20.310 -13.856 3.727 1.00 0.00 N ATOM 515 CA ASP A 35 20.300 -12.668 4.573 1.00 0.00 C ATOM 516 C ASP A 35 21.565 -11.845 4.354 1.00 0.00 C ATOM 517 O ASP A 35 21.499 -10.682 3.958 1.00 0.00 O ATOM 518 CB ASP A 35 20.199 -13.073 6.042 1.00 0.00 C ATOM 519 CG ASP A 35 19.916 -11.847 6.904 1.00 0.00 C ATOM 520 OD1 ASP A 35 18.818 -11.324 6.813 1.00 0.00 O ATOM 521 OD2 ASP A 35 20.804 -11.448 7.640 1.00 0.00 O ATOM 0 H ASP A 35 20.754 -14.674 4.145 1.00 0.00 H new ATOM 0 HA ASP A 35 19.435 -12.061 4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 35 19.405 -13.809 6.171 1.00 0.00 H new ATOM 0 HB3 ASP A 35 21.128 -13.546 6.362 1.00 0.00 H new ATOM 526 N SER A 36 22.716 -12.460 4.617 1.00 0.00 N ATOM 527 CA SER A 36 23.994 -11.777 4.446 1.00 0.00 C ATOM 528 C SER A 36 23.983 -10.924 3.183 1.00 0.00 C ATOM 529 O SER A 36 24.180 -9.710 3.240 1.00 0.00 O ATOM 530 CB SER A 36 25.126 -12.801 4.360 1.00 0.00 C ATOM 531 OG SER A 36 25.231 -13.490 5.599 1.00 0.00 O ATOM 0 H SER A 36 22.789 -13.422 4.947 1.00 0.00 H new ATOM 0 HA SER A 36 24.154 -11.128 5.307 1.00 0.00 H new ATOM 0 HB2 SER A 36 24.932 -13.508 3.553 1.00 0.00 H new ATOM 0 HB3 SER A 36 26.067 -12.302 4.127 1.00 0.00 H new ATOM 0 HG SER A 36 25.955 -14.149 5.547 1.00 0.00 H new ATOM 537 N THR A 37 23.753 -11.567 2.042 1.00 0.00 N ATOM 538 CA THR A 37 23.720 -10.855 0.769 1.00 0.00 C ATOM 539 C THR A 37 22.872 -9.593 0.881 1.00 0.00 C ATOM 540 O THR A 37 23.342 -8.491 0.599 1.00 0.00 O ATOM 541 CB THR A 37 23.149 -11.764 -0.322 1.00 0.00 C ATOM 542 OG1 THR A 37 23.732 -13.054 -0.214 1.00 0.00 O ATOM 543 CG2 THR A 37 23.464 -11.172 -1.697 1.00 0.00 C ATOM 0 H THR A 37 23.588 -12.571 1.973 1.00 0.00 H new ATOM 0 HA THR A 37 24.739 -10.569 0.507 1.00 0.00 H new ATOM 0 HB THR A 37 22.069 -11.843 -0.202 1.00 0.00 H new ATOM 0 HG1 THR A 37 23.366 -13.638 -0.911 1.00 0.00 H new ATOM 0 HG21 THR A 37 23.057 -11.820 -2.474 1.00 0.00 H new ATOM 0 HG22 THR A 37 23.015 -10.182 -1.778 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.544 -11.092 -1.820 1.00 0.00 H new ATOM 551 N PHE A 38 21.620 -9.761 1.295 1.00 0.00 N ATOM 552 CA PHE A 38 20.716 -8.627 1.442 1.00 0.00 C ATOM 553 C PHE A 38 21.338 -7.562 2.340 1.00 0.00 C ATOM 554 O PHE A 38 21.039 -6.375 2.211 1.00 0.00 O ATOM 555 CB PHE A 38 19.388 -9.093 2.042 1.00 0.00 C ATOM 556 CG PHE A 38 19.016 -8.199 3.201 1.00 0.00 C ATOM 557 CD1 PHE A 38 18.599 -6.883 2.963 1.00 0.00 C ATOM 558 CD2 PHE A 38 19.087 -8.684 4.511 1.00 0.00 C ATOM 559 CE1 PHE A 38 18.255 -6.053 4.037 1.00 0.00 C ATOM 560 CE2 PHE A 38 18.744 -7.853 5.585 1.00 0.00 C ATOM 561 CZ PHE A 38 18.327 -6.539 5.348 1.00 0.00 C ATOM 0 H PHE A 38 21.211 -10.665 1.533 1.00 0.00 H new ATOM 0 HA PHE A 38 20.537 -8.197 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.605 -9.067 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.472 -10.126 2.379 1.00 0.00 H new ATOM 0 HD1 PHE A 38 18.543 -6.509 1.951 1.00 0.00 H new ATOM 0 HD2 PHE A 38 19.406 -9.699 4.694 1.00 0.00 H new ATOM 0 HE1 PHE A 38 17.934 -5.038 3.854 1.00 0.00 H new ATOM 0 HE2 PHE A 38 18.801 -8.227 6.597 1.00 0.00 H new ATOM 0 HZ PHE A 38 18.061 -5.899 6.176 1.00 0.00 H new ATOM 571 N LYS A 39 22.205 -7.993 3.249 1.00 0.00 N ATOM 572 CA LYS A 39 22.860 -7.067 4.164 1.00 0.00 C ATOM 573 C LYS A 39 23.885 -6.215 3.428 1.00 0.00 C ATOM 574 O LYS A 39 24.263 -5.140 3.893 1.00 0.00 O ATOM 575 CB LYS A 39 23.550 -7.843 5.288 1.00 0.00 C ATOM 576 CG LYS A 39 23.375 -7.096 6.613 1.00 0.00 C ATOM 577 CD LYS A 39 24.171 -7.806 7.710 1.00 0.00 C ATOM 578 CE LYS A 39 24.161 -6.954 8.980 1.00 0.00 C ATOM 579 NZ LYS A 39 22.753 -6.660 9.370 1.00 0.00 N ATOM 0 H LYS A 39 22.469 -8.971 3.372 1.00 0.00 H new ATOM 0 HA LYS A 39 22.100 -6.411 4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.126 -8.844 5.365 1.00 0.00 H new ATOM 0 HB3 LYS A 39 24.610 -7.962 5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.717 -6.066 6.510 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.320 -7.056 6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.737 -8.785 7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 39 25.196 -7.974 7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.671 -7.480 9.787 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.705 -6.024 8.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 22.724 -6.357 10.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.377 -5.902 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.174 -7.516 9.252 1.00 0.00 H new ATOM 593 N LYS A 40 24.332 -6.702 2.277 1.00 0.00 N ATOM 594 CA LYS A 40 25.316 -5.975 1.483 1.00 0.00 C ATOM 595 C LYS A 40 24.626 -5.025 0.509 1.00 0.00 C ATOM 596 O LYS A 40 25.135 -3.943 0.220 1.00 0.00 O ATOM 597 CB LYS A 40 26.187 -6.964 0.702 1.00 0.00 C ATOM 598 CG LYS A 40 27.413 -6.236 0.147 1.00 0.00 C ATOM 599 CD LYS A 40 28.272 -7.219 -0.653 1.00 0.00 C ATOM 600 CE LYS A 40 29.555 -7.524 0.122 1.00 0.00 C ATOM 601 NZ LYS A 40 30.345 -8.552 -0.611 1.00 0.00 N ATOM 0 H LYS A 40 24.032 -7.590 1.875 1.00 0.00 H new ATOM 0 HA LYS A 40 25.941 -5.391 2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.499 -7.782 1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.613 -7.406 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.100 -5.408 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.995 -5.808 0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.717 -8.139 -0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.515 -6.796 -1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 40 30.144 -6.615 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.312 -7.882 1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.218 -8.760 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.782 -9.421 -0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.588 -8.194 -1.557 1.00 0.00 H new ATOM 615 N CYS A 41 23.467 -5.439 0.007 1.00 0.00 N ATOM 616 CA CYS A 41 22.717 -4.616 -0.935 1.00 0.00 C ATOM 617 C CYS A 41 22.018 -3.469 -0.207 1.00 0.00 C ATOM 618 O CYS A 41 21.965 -2.346 -0.703 1.00 0.00 O ATOM 619 CB CYS A 41 21.681 -5.469 -1.663 1.00 0.00 C ATOM 620 SG CYS A 41 22.387 -6.088 -3.212 1.00 0.00 S ATOM 0 H CYS A 41 23.030 -6.332 0.234 1.00 0.00 H new ATOM 0 HA CYS A 41 23.415 -4.198 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 41 21.373 -6.303 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.788 -4.879 -1.868 1.00 0.00 H new ATOM 625 N GLN A 42 21.492 -3.757 0.976 1.00 0.00 N ATOM 626 CA GLN A 42 20.808 -2.740 1.763 1.00 0.00 C ATOM 627 C GLN A 42 21.717 -1.534 1.967 1.00 0.00 C ATOM 628 O GLN A 42 21.251 -0.396 2.029 1.00 0.00 O ATOM 629 CB GLN A 42 20.397 -3.320 3.121 1.00 0.00 C ATOM 630 CG GLN A 42 21.575 -3.238 4.098 1.00 0.00 C ATOM 631 CD GLN A 42 21.290 -4.083 5.330 1.00 0.00 C ATOM 632 OE1 GLN A 42 20.212 -4.662 5.452 1.00 0.00 O ATOM 633 NE2 GLN A 42 22.201 -4.188 6.259 1.00 0.00 N ATOM 0 H GLN A 42 21.525 -4.680 1.409 1.00 0.00 H new ATOM 0 HA GLN A 42 19.915 -2.421 1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.544 -2.770 3.519 1.00 0.00 H new ATOM 0 HB3 GLN A 42 20.081 -4.357 3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 42 22.486 -3.586 3.611 1.00 0.00 H new ATOM 0 HG3 GLN A 42 21.745 -2.201 4.389 1.00 0.00 H new ATOM 0 HE21 GLN A 42 23.094 -3.706 6.154 1.00 0.00 H new ATOM 0 HE22 GLN A 42 22.020 -4.752 7.090 1.00 0.00 H new ATOM 642 N ASP A 43 23.017 -1.794 2.083 1.00 0.00 N ATOM 643 CA ASP A 43 23.983 -0.719 2.286 1.00 0.00 C ATOM 644 C ASP A 43 24.122 0.115 1.015 1.00 0.00 C ATOM 645 O ASP A 43 24.422 1.307 1.072 1.00 0.00 O ATOM 646 CB ASP A 43 25.346 -1.303 2.665 1.00 0.00 C ATOM 647 CG ASP A 43 26.358 -0.180 2.866 1.00 0.00 C ATOM 648 OD1 ASP A 43 26.311 0.453 3.908 1.00 0.00 O ATOM 649 OD2 ASP A 43 27.163 0.031 1.975 1.00 0.00 O ATOM 0 H ASP A 43 23.422 -2.729 2.040 1.00 0.00 H new ATOM 0 HA ASP A 43 23.626 -0.081 3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 25.257 -1.891 3.578 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.691 -1.979 1.883 1.00 0.00 H new ATOM 654 N LEU A 44 23.903 -0.524 -0.131 1.00 0.00 N ATOM 655 CA LEU A 44 24.006 0.167 -1.412 1.00 0.00 C ATOM 656 C LEU A 44 22.885 1.191 -1.554 1.00 0.00 C ATOM 657 O LEU A 44 23.134 2.365 -1.831 1.00 0.00 O ATOM 658 CB LEU A 44 23.935 -0.844 -2.559 1.00 0.00 C ATOM 659 CG LEU A 44 25.290 -0.910 -3.263 1.00 0.00 C ATOM 660 CD1 LEU A 44 25.275 -2.048 -4.287 1.00 0.00 C ATOM 661 CD2 LEU A 44 25.561 0.416 -3.977 1.00 0.00 C ATOM 0 H LEU A 44 23.655 -1.511 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 44 24.963 0.687 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 44 23.664 -1.828 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 44 23.159 -0.553 -3.267 1.00 0.00 H new ATOM 0 HG LEU A 44 26.074 -1.091 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 44 26.240 -2.097 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 44 25.083 -2.993 -3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 44 24.491 -1.866 -5.022 1.00 0.00 H new ATOM 0 HD21 LEU A 44 26.527 0.368 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 44 24.779 0.599 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 44 25.570 1.226 -3.248 1.00 0.00 H new ATOM 673 N LEU A 45 21.651 0.739 -1.364 1.00 0.00 N ATOM 674 CA LEU A 45 20.505 1.626 -1.474 1.00 0.00 C ATOM 675 C LEU A 45 20.373 2.497 -0.238 1.00 0.00 C ATOM 676 O LEU A 45 20.190 3.711 -0.343 1.00 0.00 O ATOM 677 CB LEU A 45 19.221 0.805 -1.668 1.00 0.00 C ATOM 678 CG LEU A 45 19.015 0.494 -3.155 1.00 0.00 C ATOM 679 CD1 LEU A 45 18.806 1.790 -3.937 1.00 0.00 C ATOM 680 CD2 LEU A 45 20.238 -0.248 -3.692 1.00 0.00 C ATOM 0 H LEU A 45 21.422 -0.228 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 45 20.657 2.272 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.284 -0.123 -1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.365 1.358 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 45 18.131 -0.132 -3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 45 18.661 1.559 -4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 45 17.927 2.308 -3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 45 19.682 2.429 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 45 20.094 -0.470 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 45 21.124 0.375 -3.570 1.00 0.00 H new ATOM 0 HD23 LEU A 45 20.370 -1.179 -3.140 1.00 0.00 H new ATOM 692 N HIS A 46 20.470 1.873 0.927 1.00 0.00 N ATOM 693 CA HIS A 46 20.365 2.607 2.181 1.00 0.00 C ATOM 694 C HIS A 46 19.216 3.609 2.124 1.00 0.00 C ATOM 695 O HIS A 46 18.269 3.437 2.872 1.00 0.00 O ATOM 696 CB HIS A 46 21.675 3.347 2.464 1.00 0.00 C ATOM 697 CG HIS A 46 21.678 3.834 3.887 1.00 0.00 C ATOM 698 ND1 HIS A 46 21.537 5.175 4.210 1.00 0.00 N ATOM 699 CD2 HIS A 46 21.802 3.172 5.083 1.00 0.00 C ATOM 700 CE1 HIS A 46 21.582 5.276 5.551 1.00 0.00 C ATOM 701 NE2 HIS A 46 21.742 4.084 6.133 1.00 0.00 N ATOM 0 H HIS A 46 20.620 0.869 1.031 1.00 0.00 H new ATOM 0 HA HIS A 46 20.169 1.893 2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 46 22.524 2.685 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 46 21.785 4.189 1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 46 21.927 2.105 5.193 1.00 0.00 H new ATOM 0 HE1 HIS A 46 21.499 6.207 6.091 1.00 0.00 H new ATOM 0 HE2 HIS A 46 21.806 3.885 7.131 1.00 0.00 H new TER 709 HIS A 46