USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 334 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 11 THR OG1 : rot -140:sc= 0 USER MOD Set 1.2: A 20 GLN : amide:sc=-0.00958 K(o=-0.0096,f=-0.53) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 100:sc= 0.157 USER MOD Single : A 6 SER OG : rot 180:sc= -0.181 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.15 K(o=-3.1,f=-4.6) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc=-0.00391 (180deg=-0.843) USER MOD Single : A 33 THR OG1 : rot 79:sc= -0.956 USER MOD Single : A 35 LYS NZ :NH3+ 160:sc= 0.734 (180deg=0.422) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.117 -6.276 23.897 1.00 0.00 N ATOM 2 CA GLY A 1 -11.848 -6.023 22.668 1.00 0.00 C ATOM 3 C GLY A 1 -10.929 -5.815 21.480 1.00 0.00 C ATOM 4 O GLY A 1 -11.017 -6.535 20.486 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.789 -6.411 24.679 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.538 -7.132 23.786 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.500 -5.465 24.107 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.514 -6.862 22.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.476 -5.141 22.797 1.00 0.00 H new ATOM 8 N SER A 2 -10.047 -4.826 21.583 1.00 0.00 N ATOM 9 CA SER A 2 -9.112 -4.521 20.506 1.00 0.00 C ATOM 10 C SER A 2 -9.858 -4.194 19.215 1.00 0.00 C ATOM 11 O SER A 2 -9.470 -4.633 18.133 1.00 0.00 O ATOM 12 CB SER A 2 -8.164 -5.699 20.276 1.00 0.00 C ATOM 13 OG SER A 2 -7.531 -6.088 21.483 1.00 0.00 O ATOM 0 H SER A 2 -9.960 -4.223 22.401 1.00 0.00 H new ATOM 0 HA SER A 2 -8.530 -3.648 20.800 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.720 -6.542 19.865 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.410 -5.424 19.538 1.00 0.00 H new ATOM 0 HG SER A 2 -6.932 -6.844 21.309 1.00 0.00 H new ATOM 19 N SER A 3 -10.932 -3.421 19.339 1.00 0.00 N ATOM 20 CA SER A 3 -11.735 -3.038 18.185 1.00 0.00 C ATOM 21 C SER A 3 -11.603 -1.544 17.902 1.00 0.00 C ATOM 22 O SER A 3 -11.854 -0.712 18.773 1.00 0.00 O ATOM 23 CB SER A 3 -13.204 -3.396 18.417 1.00 0.00 C ATOM 24 OG SER A 3 -13.459 -4.748 18.076 1.00 0.00 O ATOM 0 H SER A 3 -11.266 -3.048 20.228 1.00 0.00 H new ATOM 0 HA SER A 3 -11.366 -3.588 17.319 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.462 -3.226 19.462 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.840 -2.741 17.821 1.00 0.00 H new ATOM 0 HG SER A 3 -14.404 -4.953 18.235 1.00 0.00 H new ATOM 30 N GLY A 4 -11.207 -1.212 16.677 1.00 0.00 N ATOM 31 CA GLY A 4 -11.048 0.180 16.301 1.00 0.00 C ATOM 32 C GLY A 4 -10.587 0.344 14.866 1.00 0.00 C ATOM 33 O GLY A 4 -11.274 -0.074 13.934 1.00 0.00 O ATOM 0 H GLY A 4 -10.994 -1.882 15.939 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.996 0.700 16.436 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.327 0.653 16.967 1.00 0.00 H new ATOM 37 N SER A 5 -9.420 0.954 14.687 1.00 0.00 N ATOM 38 CA SER A 5 -8.870 1.177 13.355 1.00 0.00 C ATOM 39 C SER A 5 -8.532 -0.148 12.678 1.00 0.00 C ATOM 40 O SER A 5 -7.946 -1.040 13.291 1.00 0.00 O ATOM 41 CB SER A 5 -7.619 2.054 13.437 1.00 0.00 C ATOM 42 OG SER A 5 -6.521 1.329 13.962 1.00 0.00 O ATOM 0 H SER A 5 -8.837 1.303 15.448 1.00 0.00 H new ATOM 0 HA SER A 5 -9.625 1.688 12.758 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.369 2.430 12.445 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.820 2.921 14.066 1.00 0.00 H new ATOM 0 HG SER A 5 -5.942 1.035 13.228 1.00 0.00 H new ATOM 48 N SER A 6 -8.907 -0.269 11.409 1.00 0.00 N ATOM 49 CA SER A 6 -8.649 -1.486 10.648 1.00 0.00 C ATOM 50 C SER A 6 -7.161 -1.824 10.654 1.00 0.00 C ATOM 51 O SER A 6 -6.767 -2.935 11.006 1.00 0.00 O ATOM 52 CB SER A 6 -9.141 -1.327 9.208 1.00 0.00 C ATOM 53 OG SER A 6 -8.483 -0.252 8.560 1.00 0.00 O ATOM 0 H SER A 6 -9.391 0.461 10.886 1.00 0.00 H new ATOM 0 HA SER A 6 -9.193 -2.303 11.122 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.965 -2.251 8.656 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.217 -1.154 9.205 1.00 0.00 H new ATOM 0 HG SER A 6 -8.814 -0.172 7.641 1.00 0.00 H new ATOM 59 N GLY A 7 -6.339 -0.857 10.261 1.00 0.00 N ATOM 60 CA GLY A 7 -4.904 -1.071 10.228 1.00 0.00 C ATOM 61 C GLY A 7 -4.144 -0.030 11.026 1.00 0.00 C ATOM 62 O GLY A 7 -4.267 0.037 12.249 1.00 0.00 O ATOM 0 H GLY A 7 -6.641 0.071 9.965 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.678 -2.062 10.622 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.561 -1.053 9.194 1.00 0.00 H new ATOM 66 N VAL A 8 -3.353 0.784 10.334 1.00 0.00 N ATOM 67 CA VAL A 8 -2.570 1.826 10.986 1.00 0.00 C ATOM 68 C VAL A 8 -2.580 3.114 10.169 1.00 0.00 C ATOM 69 O VAL A 8 -2.590 3.080 8.938 1.00 0.00 O ATOM 70 CB VAL A 8 -1.111 1.380 11.202 1.00 0.00 C ATOM 71 CG1 VAL A 8 -0.300 2.496 11.841 1.00 0.00 C ATOM 72 CG2 VAL A 8 -1.061 0.119 12.051 1.00 0.00 C ATOM 0 H VAL A 8 -3.238 0.741 9.321 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.033 2.010 11.955 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.670 1.155 10.231 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.727 2.162 11.986 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.309 3.371 11.191 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.736 2.756 12.805 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.023 -0.182 12.194 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.519 0.315 13.021 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.605 -0.680 11.548 1.00 0.00 H new ATOM 82 N ILE A 9 -2.577 4.247 10.862 1.00 0.00 N ATOM 83 CA ILE A 9 -2.584 5.546 10.201 1.00 0.00 C ATOM 84 C ILE A 9 -1.410 5.679 9.237 1.00 0.00 C ATOM 85 O ILE A 9 -0.256 5.765 9.655 1.00 0.00 O ATOM 86 CB ILE A 9 -2.528 6.698 11.222 1.00 0.00 C ATOM 87 CG1 ILE A 9 -3.709 6.608 12.190 1.00 0.00 C ATOM 88 CG2 ILE A 9 -2.523 8.041 10.507 1.00 0.00 C ATOM 89 CD1 ILE A 9 -5.054 6.784 11.520 1.00 0.00 C ATOM 0 H ILE A 9 -2.570 4.292 11.881 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.518 5.611 9.643 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.605 6.611 11.795 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.685 5.640 12.690 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.594 7.369 12.962 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.483 8.845 11.242 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.652 8.103 9.855 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.430 8.139 9.911 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.845 6.708 12.266 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.098 7.763 11.043 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.190 6.007 10.767 1.00 0.00 H new ATOM 101 N GLY A 10 -1.713 5.697 7.943 1.00 0.00 N ATOM 102 CA GLY A 10 -0.673 5.822 6.939 1.00 0.00 C ATOM 103 C GLY A 10 0.020 4.504 6.655 1.00 0.00 C ATOM 104 O GLY A 10 -0.446 3.713 5.833 1.00 0.00 O ATOM 0 H GLY A 10 -2.661 5.627 7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.107 6.207 6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.064 6.552 7.273 1.00 0.00 H new ATOM 108 N THR A 11 1.137 4.265 7.335 1.00 0.00 N ATOM 109 CA THR A 11 1.897 3.036 7.150 1.00 0.00 C ATOM 110 C THR A 11 1.006 1.809 7.312 1.00 0.00 C ATOM 111 O THR A 11 -0.033 1.868 7.969 1.00 0.00 O ATOM 112 CB THR A 11 3.066 2.942 8.148 1.00 0.00 C ATOM 113 OG1 THR A 11 2.572 3.024 9.490 1.00 0.00 O ATOM 114 CG2 THR A 11 4.075 4.054 7.905 1.00 0.00 C ATOM 0 H THR A 11 1.535 4.908 8.020 1.00 0.00 H new ATOM 0 HA THR A 11 2.296 3.061 6.136 1.00 0.00 H new ATOM 0 HB THR A 11 3.563 1.983 8.002 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.180 3.571 10.030 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.892 3.967 8.622 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.470 3.972 6.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.587 5.021 8.026 1.00 0.00 H new ATOM 122 N TRP A 12 1.419 0.700 6.710 1.00 0.00 N ATOM 123 CA TRP A 12 0.658 -0.541 6.788 1.00 0.00 C ATOM 124 C TRP A 12 1.471 -1.636 7.471 1.00 0.00 C ATOM 125 O TRP A 12 2.602 -1.919 7.077 1.00 0.00 O ATOM 126 CB TRP A 12 0.240 -0.997 5.389 1.00 0.00 C ATOM 127 CG TRP A 12 1.365 -0.983 4.399 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.931 0.115 3.817 1.00 0.00 C ATOM 129 CD2 TRP A 12 2.058 -2.120 3.874 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.935 -0.271 2.962 1.00 0.00 N ATOM 131 CE2 TRP A 12 3.033 -1.637 2.979 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.951 -3.499 4.073 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.893 -2.485 2.287 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.805 -4.340 3.385 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.766 -3.831 2.501 1.00 0.00 C ATOM 0 H TRP A 12 2.277 0.635 6.162 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.236 -0.353 7.383 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.168 -2.006 5.450 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.560 -0.351 5.028 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.633 1.137 4.002 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.514 0.358 2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.214 -3.901 4.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.634 -2.095 1.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.731 -5.407 3.531 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.419 -4.514 1.978 1.00 0.00 H new ATOM 146 N ASP A 13 0.887 -2.248 8.495 1.00 0.00 N ATOM 147 CA ASP A 13 1.557 -3.313 9.232 1.00 0.00 C ATOM 148 C ASP A 13 1.545 -4.615 8.437 1.00 0.00 C ATOM 149 O ASP A 13 0.484 -5.169 8.148 1.00 0.00 O ATOM 150 CB ASP A 13 0.886 -3.525 10.590 1.00 0.00 C ATOM 151 CG ASP A 13 -0.477 -4.177 10.466 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.200 -3.863 9.497 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.821 -5.001 11.338 1.00 0.00 O ATOM 0 H ASP A 13 -0.049 -2.025 8.834 1.00 0.00 H new ATOM 0 HA ASP A 13 2.593 -3.014 9.391 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.527 -4.146 11.216 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.782 -2.564 11.095 1.00 0.00 H new ATOM 158 N CYS A 14 2.732 -5.098 8.084 1.00 0.00 N ATOM 159 CA CYS A 14 2.859 -6.334 7.320 1.00 0.00 C ATOM 160 C CYS A 14 2.271 -7.512 8.091 1.00 0.00 C ATOM 161 O CYS A 14 2.000 -7.411 9.288 1.00 0.00 O ATOM 162 CB CYS A 14 4.328 -6.606 6.992 1.00 0.00 C ATOM 163 SG CYS A 14 4.585 -7.512 5.433 1.00 0.00 S ATOM 0 H CYS A 14 3.620 -4.652 8.315 1.00 0.00 H new ATOM 0 HA CYS A 14 2.302 -6.217 6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.860 -5.656 6.940 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.772 -7.175 7.808 1.00 0.00 H new ATOM 168 N ASP A 15 2.079 -8.629 7.398 1.00 0.00 N ATOM 169 CA ASP A 15 1.525 -9.827 8.016 1.00 0.00 C ATOM 170 C ASP A 15 2.560 -10.948 8.051 1.00 0.00 C ATOM 171 O ASP A 15 2.597 -11.745 8.990 1.00 0.00 O ATOM 172 CB ASP A 15 0.280 -10.290 7.259 1.00 0.00 C ATOM 173 CG ASP A 15 0.611 -10.867 5.897 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.099 -10.107 5.033 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.384 -12.077 5.694 1.00 0.00 O ATOM 0 H ASP A 15 2.299 -8.729 6.407 1.00 0.00 H new ATOM 0 HA ASP A 15 1.246 -9.581 9.041 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.243 -11.041 7.851 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.402 -9.448 7.138 1.00 0.00 H new ATOM 180 N THR A 16 3.398 -11.005 7.022 1.00 0.00 N ATOM 181 CA THR A 16 4.432 -12.028 6.933 1.00 0.00 C ATOM 182 C THR A 16 5.561 -11.756 7.920 1.00 0.00 C ATOM 183 O THR A 16 5.847 -12.576 8.793 1.00 0.00 O ATOM 184 CB THR A 16 5.018 -12.114 5.511 1.00 0.00 C ATOM 185 OG1 THR A 16 3.990 -12.468 4.578 1.00 0.00 O ATOM 186 CG2 THR A 16 6.141 -13.137 5.449 1.00 0.00 C ATOM 0 H THR A 16 3.381 -10.354 6.237 1.00 0.00 H new ATOM 0 HA THR A 16 3.958 -12.978 7.180 1.00 0.00 H new ATOM 0 HB THR A 16 5.424 -11.137 5.250 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.370 -12.519 3.676 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.539 -13.180 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.935 -12.848 6.138 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.756 -14.117 5.729 1.00 0.00 H new ATOM 194 N CYS A 17 6.201 -10.601 7.776 1.00 0.00 N ATOM 195 CA CYS A 17 7.300 -10.220 8.655 1.00 0.00 C ATOM 196 C CYS A 17 6.811 -9.296 9.767 1.00 0.00 C ATOM 197 O CYS A 17 7.456 -9.165 10.809 1.00 0.00 O ATOM 198 CB CYS A 17 8.406 -9.531 7.854 1.00 0.00 C ATOM 199 SG CYS A 17 7.938 -7.901 7.189 1.00 0.00 S ATOM 0 H CYS A 17 5.977 -9.912 7.058 1.00 0.00 H new ATOM 0 HA CYS A 17 7.701 -11.126 9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.282 -9.413 8.492 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.698 -10.178 7.027 1.00 0.00 H new ATOM 204 N LEU A 18 5.669 -8.657 9.539 1.00 0.00 N ATOM 205 CA LEU A 18 5.093 -7.746 10.522 1.00 0.00 C ATOM 206 C LEU A 18 5.958 -6.500 10.682 1.00 0.00 C ATOM 207 O LEU A 18 6.188 -6.029 11.796 1.00 0.00 O ATOM 208 CB LEU A 18 4.938 -8.450 11.871 1.00 0.00 C ATOM 209 CG LEU A 18 4.234 -9.806 11.843 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.559 -10.603 13.097 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.730 -9.623 11.701 1.00 0.00 C ATOM 0 H LEU A 18 5.124 -8.753 8.682 1.00 0.00 H new ATOM 0 HA LEU A 18 4.110 -7.440 10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.929 -8.587 12.303 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.387 -7.791 12.541 1.00 0.00 H new ATOM 0 HG LEU A 18 4.596 -10.363 10.979 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.049 -11.565 13.059 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.635 -10.765 13.156 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.226 -10.050 13.976 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.245 -10.599 11.683 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.352 -9.046 12.545 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.514 -9.093 10.773 1.00 0.00 H new ATOM 223 N VAL A 19 6.435 -5.968 9.560 1.00 0.00 N ATOM 224 CA VAL A 19 7.272 -4.775 9.575 1.00 0.00 C ATOM 225 C VAL A 19 6.479 -3.542 9.157 1.00 0.00 C ATOM 226 O VAL A 19 5.573 -3.627 8.327 1.00 0.00 O ATOM 227 CB VAL A 19 8.488 -4.930 8.642 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.062 -4.819 7.186 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.551 -3.895 8.977 1.00 0.00 C ATOM 0 H VAL A 19 6.255 -6.345 8.629 1.00 0.00 H new ATOM 0 HA VAL A 19 7.623 -4.648 10.599 1.00 0.00 H new ATOM 0 HB VAL A 19 8.918 -5.920 8.794 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.934 -4.931 6.542 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.339 -5.602 6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.607 -3.844 7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.403 -4.019 8.308 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.136 -2.895 8.855 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.877 -4.029 10.008 1.00 0.00 H new ATOM 239 N GLN A 20 6.826 -2.397 9.736 1.00 0.00 N ATOM 240 CA GLN A 20 6.146 -1.146 9.422 1.00 0.00 C ATOM 241 C GLN A 20 6.779 -0.471 8.211 1.00 0.00 C ATOM 242 O GLN A 20 7.926 -0.028 8.264 1.00 0.00 O ATOM 243 CB GLN A 20 6.187 -0.203 10.626 1.00 0.00 C ATOM 244 CG GLN A 20 5.213 0.959 10.522 1.00 0.00 C ATOM 245 CD GLN A 20 5.451 2.017 11.582 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.594 2.356 11.890 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.371 2.545 12.145 1.00 0.00 N ATOM 0 H GLN A 20 7.573 -2.310 10.425 1.00 0.00 H new ATOM 0 HA GLN A 20 5.107 -1.376 9.184 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.967 -0.771 11.530 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.198 0.190 10.735 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.299 1.413 9.535 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.194 0.583 10.612 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.443 2.234 11.859 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.469 3.262 12.864 1.00 0.00 H new ATOM 256 N ASN A 21 6.025 -0.396 7.119 1.00 0.00 N ATOM 257 CA ASN A 21 6.513 0.225 5.893 1.00 0.00 C ATOM 258 C ASN A 21 5.681 1.454 5.537 1.00 0.00 C ATOM 259 O ASN A 21 4.581 1.644 6.055 1.00 0.00 O ATOM 260 CB ASN A 21 6.480 -0.779 4.740 1.00 0.00 C ATOM 261 CG ASN A 21 6.952 -2.158 5.159 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.149 -2.446 5.146 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.012 -3.017 5.535 1.00 0.00 N ATOM 0 H ASN A 21 5.073 -0.758 7.058 1.00 0.00 H new ATOM 0 HA ASN A 21 7.543 0.542 6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.464 -0.848 4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.108 -0.415 3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.270 -3.959 5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.032 -2.735 5.530 1.00 0.00 H new ATOM 270 N LYS A 22 6.215 2.285 4.648 1.00 0.00 N ATOM 271 CA LYS A 22 5.523 3.495 4.220 1.00 0.00 C ATOM 272 C LYS A 22 4.366 3.157 3.284 1.00 0.00 C ATOM 273 O LYS A 22 4.404 2.178 2.539 1.00 0.00 O ATOM 274 CB LYS A 22 6.498 4.444 3.521 1.00 0.00 C ATOM 275 CG LYS A 22 7.325 5.282 4.481 1.00 0.00 C ATOM 276 CD LYS A 22 8.340 4.433 5.228 1.00 0.00 C ATOM 277 CE LYS A 22 8.899 5.168 6.437 1.00 0.00 C ATOM 278 NZ LYS A 22 9.532 4.234 7.410 1.00 0.00 N ATOM 0 H LYS A 22 7.125 2.142 4.210 1.00 0.00 H new ATOM 0 HA LYS A 22 5.120 3.986 5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.169 3.862 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.937 5.108 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.842 6.067 3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.666 5.776 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.871 3.503 5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.155 4.163 4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.634 5.902 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.098 5.718 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.901 4.773 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.825 3.549 7.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.313 3.727 6.947 1.00 0.00 H new ATOM 292 N PRO A 23 3.313 3.987 3.320 1.00 0.00 N ATOM 293 CA PRO A 23 2.127 3.798 2.479 1.00 0.00 C ATOM 294 C PRO A 23 2.412 4.066 1.005 1.00 0.00 C ATOM 295 O PRO A 23 1.556 3.849 0.149 1.00 0.00 O ATOM 296 CB PRO A 23 1.136 4.828 3.028 1.00 0.00 C ATOM 297 CG PRO A 23 1.988 5.883 3.643 1.00 0.00 C ATOM 298 CD PRO A 23 3.200 5.175 4.183 1.00 0.00 C ATOM 0 HA PRO A 23 1.761 2.772 2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.510 5.237 2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.467 4.381 3.763 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.271 6.634 2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.453 6.402 4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.091 5.801 4.124 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.072 4.901 5.230 1.00 0.00 H new ATOM 306 N GLU A 24 3.621 4.538 0.717 1.00 0.00 N ATOM 307 CA GLU A 24 4.018 4.835 -0.654 1.00 0.00 C ATOM 308 C GLU A 24 4.507 3.576 -1.364 1.00 0.00 C ATOM 309 O GLU A 24 4.158 3.325 -2.517 1.00 0.00 O ATOM 310 CB GLU A 24 5.114 5.903 -0.672 1.00 0.00 C ATOM 311 CG GLU A 24 6.419 5.446 -0.042 1.00 0.00 C ATOM 312 CD GLU A 24 7.322 6.604 0.335 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.969 7.352 1.270 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.383 6.761 -0.306 1.00 0.00 O ATOM 0 H GLU A 24 4.342 4.723 1.415 1.00 0.00 H new ATOM 0 HA GLU A 24 3.144 5.214 -1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.303 6.201 -1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.756 6.788 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.201 4.855 0.848 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.945 4.792 -0.738 1.00 0.00 H new ATOM 321 N ALA A 25 5.319 2.788 -0.666 1.00 0.00 N ATOM 322 CA ALA A 25 5.856 1.555 -1.228 1.00 0.00 C ATOM 323 C ALA A 25 4.736 0.589 -1.601 1.00 0.00 C ATOM 324 O ALA A 25 3.777 0.415 -0.848 1.00 0.00 O ATOM 325 CB ALA A 25 6.814 0.900 -0.244 1.00 0.00 C ATOM 0 H ALA A 25 5.619 2.982 0.289 1.00 0.00 H new ATOM 0 HA ALA A 25 6.402 1.806 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.207 -0.020 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.637 1.581 -0.029 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.284 0.669 0.680 1.00 0.00 H new ATOM 331 N ILE A 26 4.864 -0.036 -2.767 1.00 0.00 N ATOM 332 CA ILE A 26 3.863 -0.984 -3.239 1.00 0.00 C ATOM 333 C ILE A 26 4.049 -2.350 -2.586 1.00 0.00 C ATOM 334 O ILE A 26 3.087 -3.092 -2.387 1.00 0.00 O ATOM 335 CB ILE A 26 3.919 -1.147 -4.769 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.222 -1.833 -5.184 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.786 0.207 -5.451 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.115 -3.340 -5.257 1.00 0.00 C ATOM 0 H ILE A 26 5.651 0.097 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 26 2.890 -0.580 -2.961 1.00 0.00 H new ATOM 0 HB ILE A 26 3.085 -1.774 -5.083 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.530 -1.451 -6.157 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.005 -1.566 -4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.827 0.075 -6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.833 0.660 -5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.602 0.856 -5.133 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.076 -3.759 -5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.837 -3.733 -4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.355 -3.616 -5.988 1.00 0.00 H new ATOM 350 N LYS A 27 5.294 -2.676 -2.254 1.00 0.00 N ATOM 351 CA LYS A 27 5.608 -3.951 -1.620 1.00 0.00 C ATOM 352 C LYS A 27 6.410 -3.740 -0.340 1.00 0.00 C ATOM 353 O LYS A 27 6.790 -2.615 -0.012 1.00 0.00 O ATOM 354 CB LYS A 27 6.392 -4.843 -2.585 1.00 0.00 C ATOM 355 CG LYS A 27 7.773 -4.307 -2.923 1.00 0.00 C ATOM 356 CD LYS A 27 8.662 -5.389 -3.514 1.00 0.00 C ATOM 357 CE LYS A 27 8.332 -5.644 -4.977 1.00 0.00 C ATOM 358 NZ LYS A 27 7.238 -6.643 -5.133 1.00 0.00 N ATOM 0 H LYS A 27 6.102 -2.074 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 27 4.669 -4.441 -1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.494 -5.836 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.821 -4.958 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.681 -3.483 -3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.238 -3.904 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.707 -5.093 -3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.540 -6.312 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.039 -4.708 -5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.224 -5.998 -5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.582 -7.450 -5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.935 -6.975 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.432 -6.202 -5.621 1.00 0.00 H new ATOM 372 N CYS A 28 6.666 -4.828 0.379 1.00 0.00 N ATOM 373 CA CYS A 28 7.424 -4.762 1.622 1.00 0.00 C ATOM 374 C CYS A 28 8.923 -4.699 1.343 1.00 0.00 C ATOM 375 O CYS A 28 9.363 -4.896 0.211 1.00 0.00 O ATOM 376 CB CYS A 28 7.108 -5.974 2.501 1.00 0.00 C ATOM 377 SG CYS A 28 7.563 -5.762 4.252 1.00 0.00 S ATOM 0 H CYS A 28 6.359 -5.766 0.122 1.00 0.00 H new ATOM 0 HA CYS A 28 7.132 -3.853 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.041 -6.187 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.631 -6.844 2.104 1.00 0.00 H new ATOM 382 N VAL A 29 9.702 -4.423 2.384 1.00 0.00 N ATOM 383 CA VAL A 29 11.151 -4.336 2.252 1.00 0.00 C ATOM 384 C VAL A 29 11.837 -5.518 2.928 1.00 0.00 C ATOM 385 O VAL A 29 12.886 -5.980 2.479 1.00 0.00 O ATOM 386 CB VAL A 29 11.692 -3.027 2.859 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.372 -2.955 4.344 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.190 -2.909 2.621 1.00 0.00 C ATOM 0 H VAL A 29 9.354 -4.256 3.328 1.00 0.00 H new ATOM 0 HA VAL A 29 11.373 -4.353 1.185 1.00 0.00 H new ATOM 0 HB VAL A 29 11.202 -2.188 2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.762 -2.024 4.755 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.292 -2.990 4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.833 -3.799 4.857 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.555 -1.979 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.700 -3.752 3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.389 -2.911 1.549 1.00 0.00 H new ATOM 398 N ALA A 30 11.237 -6.003 4.010 1.00 0.00 N ATOM 399 CA ALA A 30 11.789 -7.134 4.746 1.00 0.00 C ATOM 400 C ALA A 30 11.515 -8.447 4.022 1.00 0.00 C ATOM 401 O ALA A 30 12.442 -9.143 3.605 1.00 0.00 O ATOM 402 CB ALA A 30 11.215 -7.177 6.155 1.00 0.00 C ATOM 0 H ALA A 30 10.369 -5.631 4.396 1.00 0.00 H new ATOM 0 HA ALA A 30 12.869 -7.002 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.636 -8.026 6.693 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.467 -6.255 6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.131 -7.281 6.103 1.00 0.00 H new ATOM 408 N CYS A 31 10.238 -8.782 3.876 1.00 0.00 N ATOM 409 CA CYS A 31 9.842 -10.013 3.202 1.00 0.00 C ATOM 410 C CYS A 31 9.550 -9.757 1.727 1.00 0.00 C ATOM 411 O CYS A 31 9.168 -10.667 0.992 1.00 0.00 O ATOM 412 CB CYS A 31 8.609 -10.615 3.879 1.00 0.00 C ATOM 413 SG CYS A 31 7.128 -9.556 3.806 1.00 0.00 S ATOM 0 H CYS A 31 9.459 -8.218 4.216 1.00 0.00 H new ATOM 0 HA CYS A 31 10.670 -10.719 3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.381 -11.572 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.845 -10.820 4.923 1.00 0.00 H new ATOM 418 N GLU A 32 9.736 -8.511 1.300 1.00 0.00 N ATOM 419 CA GLU A 32 9.492 -8.135 -0.087 1.00 0.00 C ATOM 420 C GLU A 32 8.165 -8.704 -0.580 1.00 0.00 C ATOM 421 O GLU A 32 8.015 -9.030 -1.759 1.00 0.00 O ATOM 422 CB GLU A 32 10.634 -8.627 -0.980 1.00 0.00 C ATOM 423 CG GLU A 32 10.664 -10.136 -1.154 1.00 0.00 C ATOM 424 CD GLU A 32 11.614 -10.578 -2.250 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.837 -10.391 -2.084 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.134 -11.111 -3.272 1.00 0.00 O ATOM 0 H GLU A 32 10.055 -7.746 1.895 1.00 0.00 H new ATOM 0 HA GLU A 32 9.442 -7.047 -0.139 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.545 -8.158 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.583 -8.300 -0.555 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.959 -10.601 -0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.660 -10.492 -1.384 1.00 0.00 H new ATOM 433 N THR A 33 7.204 -8.823 0.330 1.00 0.00 N ATOM 434 CA THR A 33 5.890 -9.354 -0.010 1.00 0.00 C ATOM 435 C THR A 33 5.022 -8.291 -0.675 1.00 0.00 C ATOM 436 O THR A 33 5.033 -7.120 -0.296 1.00 0.00 O ATOM 437 CB THR A 33 5.160 -9.889 1.236 1.00 0.00 C ATOM 438 OG1 THR A 33 4.017 -10.656 0.843 1.00 0.00 O ATOM 439 CG2 THR A 33 4.724 -8.747 2.141 1.00 0.00 C ATOM 0 H THR A 33 7.311 -8.559 1.309 1.00 0.00 H new ATOM 0 HA THR A 33 6.053 -10.176 -0.708 1.00 0.00 H new ATOM 0 HB THR A 33 5.851 -10.525 1.789 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.304 -11.549 0.560 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.211 -9.150 3.014 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.600 -8.183 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.049 -8.088 1.595 1.00 0.00 H new ATOM 447 N PRO A 34 4.251 -8.706 -1.691 1.00 0.00 N ATOM 448 CA PRO A 34 3.362 -7.804 -2.429 1.00 0.00 C ATOM 449 C PRO A 34 2.176 -7.343 -1.589 1.00 0.00 C ATOM 450 O PRO A 34 1.460 -8.158 -1.006 1.00 0.00 O ATOM 451 CB PRO A 34 2.883 -8.662 -3.604 1.00 0.00 C ATOM 452 CG PRO A 34 3.001 -10.066 -3.120 1.00 0.00 C ATOM 453 CD PRO A 34 4.187 -10.088 -2.196 1.00 0.00 C ATOM 0 HA PRO A 34 3.870 -6.888 -2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.855 -8.422 -3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.495 -8.496 -4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.095 -10.377 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.142 -10.755 -3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.053 -10.806 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.101 -10.367 -2.721 1.00 0.00 H new ATOM 461 N LYS A 35 1.974 -6.031 -1.529 1.00 0.00 N ATOM 462 CA LYS A 35 0.874 -5.460 -0.761 1.00 0.00 C ATOM 463 C LYS A 35 -0.468 -5.781 -1.411 1.00 0.00 C ATOM 464 O LYS A 35 -0.619 -5.740 -2.633 1.00 0.00 O ATOM 465 CB LYS A 35 1.043 -3.944 -0.639 1.00 0.00 C ATOM 466 CG LYS A 35 0.213 -3.327 0.473 1.00 0.00 C ATOM 467 CD LYS A 35 0.495 -1.841 0.621 1.00 0.00 C ATOM 468 CE LYS A 35 -0.711 -1.098 1.176 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.132 -1.634 2.500 1.00 0.00 N ATOM 0 H LYS A 35 2.558 -5.343 -2.004 1.00 0.00 H new ATOM 0 HA LYS A 35 0.891 -5.903 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.095 -3.717 -0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.769 -3.479 -1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.846 -3.478 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.428 -3.834 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.349 -1.696 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.767 -1.423 -0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.472 -0.039 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.540 -1.175 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.708 -0.924 2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.692 -2.499 2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.290 -1.854 3.069 1.00 0.00 H new ATOM 483 N PRO A 36 -1.467 -6.108 -0.578 1.00 0.00 N ATOM 484 CA PRO A 36 -2.815 -6.441 -1.050 1.00 0.00 C ATOM 485 C PRO A 36 -3.548 -5.227 -1.611 1.00 0.00 C ATOM 486 O PRO A 36 -4.191 -4.482 -0.873 1.00 0.00 O ATOM 487 CB PRO A 36 -3.516 -6.953 0.211 1.00 0.00 C ATOM 488 CG PRO A 36 -2.788 -6.307 1.338 1.00 0.00 C ATOM 489 CD PRO A 36 -1.359 -6.177 0.889 1.00 0.00 C ATOM 0 HA PRO A 36 -2.795 -7.163 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.572 -6.682 0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.466 -8.040 0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.214 -5.331 1.569 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.859 -6.909 2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.889 -5.284 1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.758 -7.029 1.208 1.00 0.00 H new ATOM 497 N GLY A 37 -3.448 -5.035 -2.923 1.00 0.00 N ATOM 498 CA GLY A 37 -4.108 -3.911 -3.561 1.00 0.00 C ATOM 499 C GLY A 37 -5.618 -4.034 -3.534 1.00 0.00 C ATOM 500 O GLY A 37 -6.164 -5.125 -3.702 1.00 0.00 O ATOM 0 H GLY A 37 -2.922 -5.638 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.813 -2.989 -3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.771 -3.835 -4.595 1.00 0.00 H new ATOM 504 N THR A 38 -6.298 -2.911 -3.321 1.00 0.00 N ATOM 505 CA THR A 38 -7.755 -2.898 -3.270 1.00 0.00 C ATOM 506 C THR A 38 -8.342 -2.221 -4.503 1.00 0.00 C ATOM 507 O THR A 38 -7.749 -1.293 -5.055 1.00 0.00 O ATOM 508 CB THR A 38 -8.266 -2.176 -2.009 1.00 0.00 C ATOM 509 OG1 THR A 38 -9.698 -2.207 -1.974 1.00 0.00 O ATOM 510 CG2 THR A 38 -7.784 -0.734 -1.979 1.00 0.00 C ATOM 0 H THR A 38 -5.863 -1.999 -3.181 1.00 0.00 H new ATOM 0 HA THR A 38 -8.080 -3.938 -3.241 1.00 0.00 H new ATOM 0 HB THR A 38 -7.870 -2.693 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.016 -1.747 -1.169 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.157 -0.244 -1.080 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.694 -0.715 -1.977 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.155 -0.208 -2.859 1.00 0.00 H new ATOM 518 N CYS A 39 -9.509 -2.690 -4.930 1.00 0.00 N ATOM 519 CA CYS A 39 -10.177 -2.129 -6.100 1.00 0.00 C ATOM 520 C CYS A 39 -10.601 -0.686 -5.844 1.00 0.00 C ATOM 521 O CYS A 39 -10.139 0.236 -6.516 1.00 0.00 O ATOM 522 CB CYS A 39 -11.397 -2.973 -6.470 1.00 0.00 C ATOM 523 SG CYS A 39 -11.945 -2.767 -8.181 1.00 0.00 S ATOM 0 H CYS A 39 -10.012 -3.457 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.471 -2.140 -6.931 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.164 -4.024 -6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -12.220 -2.716 -5.803 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.980 -3.523 -8.399 1.00 0.00 H new ATOM 529 N VAL A 40 -11.484 -0.499 -4.868 1.00 0.00 N ATOM 530 CA VAL A 40 -11.971 0.832 -4.523 1.00 0.00 C ATOM 531 C VAL A 40 -10.967 1.575 -3.650 1.00 0.00 C ATOM 532 O VAL A 40 -10.447 1.027 -2.678 1.00 0.00 O ATOM 533 CB VAL A 40 -13.322 0.761 -3.787 1.00 0.00 C ATOM 534 CG1 VAL A 40 -13.790 2.154 -3.394 1.00 0.00 C ATOM 535 CG2 VAL A 40 -14.363 0.064 -4.650 1.00 0.00 C ATOM 0 H VAL A 40 -11.877 -1.252 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 40 -12.104 1.374 -5.459 1.00 0.00 H new ATOM 0 HB VAL A 40 -13.189 0.178 -2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -14.746 2.084 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -13.053 2.613 -2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -13.907 2.765 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -15.311 0.023 -4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -14.495 0.618 -5.579 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -14.029 -0.949 -4.876 1.00 0.00 H new ATOM 545 N LYS A 41 -10.699 2.828 -4.002 1.00 0.00 N ATOM 546 CA LYS A 41 -9.758 3.650 -3.251 1.00 0.00 C ATOM 547 C LYS A 41 -10.216 3.817 -1.805 1.00 0.00 C ATOM 548 O LYS A 41 -11.319 3.408 -1.442 1.00 0.00 O ATOM 549 CB LYS A 41 -9.607 5.022 -3.911 1.00 0.00 C ATOM 550 CG LYS A 41 -9.087 4.958 -5.336 1.00 0.00 C ATOM 551 CD LYS A 41 -7.575 4.814 -5.372 1.00 0.00 C ATOM 552 CE LYS A 41 -7.035 4.953 -6.787 1.00 0.00 C ATOM 553 NZ LYS A 41 -7.153 3.681 -7.553 1.00 0.00 N ATOM 0 H LYS A 41 -11.121 3.297 -4.804 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.792 3.145 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.574 5.525 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.929 5.631 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.546 4.116 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.380 5.861 -5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.121 5.571 -4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.291 3.843 -4.967 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.578 5.742 -7.307 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.989 5.258 -6.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.774 3.817 -8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.614 2.934 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.153 3.403 -7.612 1.00 0.00 H new ATOM 567 N ARG A 42 -9.363 4.422 -0.985 1.00 0.00 N ATOM 568 CA ARG A 42 -9.680 4.643 0.420 1.00 0.00 C ATOM 569 C ARG A 42 -10.888 5.564 0.566 1.00 0.00 C ATOM 570 O ARG A 42 -11.847 5.240 1.266 1.00 0.00 O ATOM 571 CB ARG A 42 -8.477 5.244 1.149 1.00 0.00 C ATOM 572 CG ARG A 42 -7.421 4.219 1.530 1.00 0.00 C ATOM 573 CD ARG A 42 -6.064 4.870 1.743 1.00 0.00 C ATOM 574 NE ARG A 42 -6.083 5.830 2.842 1.00 0.00 N ATOM 575 CZ ARG A 42 -5.903 5.495 4.115 1.00 0.00 C ATOM 576 NH1 ARG A 42 -5.690 4.229 4.446 1.00 0.00 N ATOM 577 NH2 ARG A 42 -5.934 6.427 5.059 1.00 0.00 N ATOM 0 H ARG A 42 -8.447 4.768 -1.270 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.922 3.679 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.021 6.004 0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.824 5.748 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.725 3.703 2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -7.345 3.465 0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.321 4.099 1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.756 5.374 0.827 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.243 6.813 2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.664 3.510 3.723 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.552 3.974 5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.096 7.402 4.808 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.796 6.168 6.036 1.00 0.00 H new ATOM 591 N ALA A 43 -10.834 6.713 -0.099 1.00 0.00 N ATOM 592 CA ALA A 43 -11.923 7.680 -0.044 1.00 0.00 C ATOM 593 C ALA A 43 -11.753 8.760 -1.108 1.00 0.00 C ATOM 594 O ALA A 43 -10.634 9.071 -1.517 1.00 0.00 O ATOM 595 CB ALA A 43 -12.003 8.308 1.339 1.00 0.00 C ATOM 0 H ALA A 43 -10.047 6.997 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.855 7.151 -0.245 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.821 9.028 1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.180 7.530 2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.065 8.816 1.563 1.00 0.00 H new ATOM 601 N LEU A 44 -12.869 9.327 -1.552 1.00 0.00 N ATOM 602 CA LEU A 44 -12.843 10.372 -2.570 1.00 0.00 C ATOM 603 C LEU A 44 -12.146 11.624 -2.047 1.00 0.00 C ATOM 604 O LEU A 44 -11.463 12.326 -2.794 1.00 0.00 O ATOM 605 CB LEU A 44 -14.267 10.715 -3.012 1.00 0.00 C ATOM 606 CG LEU A 44 -14.825 9.892 -4.174 1.00 0.00 C ATOM 607 CD1 LEU A 44 -15.059 8.452 -3.744 1.00 0.00 C ATOM 608 CD2 LEU A 44 -16.114 10.511 -4.695 1.00 0.00 C ATOM 0 H LEU A 44 -13.803 9.081 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.283 9.997 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -14.931 10.595 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -14.296 11.768 -3.292 1.00 0.00 H new ATOM 0 HG LEU A 44 -14.092 9.894 -4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -15.456 7.882 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -14.116 8.011 -3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -15.773 8.430 -2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -16.497 9.912 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -16.853 10.540 -3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -15.916 11.525 -5.043 1.00 0.00 H new ATOM 620 N THR A 45 -12.319 11.897 -0.758 1.00 0.00 N ATOM 621 CA THR A 45 -11.706 13.063 -0.134 1.00 0.00 C ATOM 622 C THR A 45 -10.347 13.367 -0.754 1.00 0.00 C ATOM 623 O THR A 45 -10.039 14.517 -1.068 1.00 0.00 O ATOM 624 CB THR A 45 -11.532 12.862 1.383 1.00 0.00 C ATOM 625 OG1 THR A 45 -12.805 12.627 1.995 1.00 0.00 O ATOM 626 CG2 THR A 45 -10.875 14.079 2.018 1.00 0.00 C ATOM 0 H THR A 45 -12.879 11.326 -0.125 1.00 0.00 H new ATOM 0 HA THR A 45 -12.378 13.904 -0.307 1.00 0.00 H new ATOM 0 HB THR A 45 -10.888 11.997 1.541 1.00 0.00 H new ATOM 0 HG1 THR A 45 -12.686 12.498 2.959 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.762 13.914 3.090 1.00 0.00 H new ATOM 0 HG22 THR A 45 -9.894 14.238 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 45 -11.497 14.958 1.850 1.00 0.00 H new ATOM 634 N LEU A 46 -9.536 12.329 -0.929 1.00 0.00 N ATOM 635 CA LEU A 46 -8.209 12.485 -1.513 1.00 0.00 C ATOM 636 C LEU A 46 -8.292 12.596 -3.032 1.00 0.00 C ATOM 637 O LEU A 46 -9.048 11.871 -3.679 1.00 0.00 O ATOM 638 CB LEU A 46 -7.317 11.304 -1.125 1.00 0.00 C ATOM 639 CG LEU A 46 -7.482 10.035 -1.962 1.00 0.00 C ATOM 640 CD1 LEU A 46 -6.644 10.119 -3.229 1.00 0.00 C ATOM 641 CD2 LEU A 46 -7.100 8.806 -1.150 1.00 0.00 C ATOM 0 H LEU A 46 -9.775 11.370 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.774 13.405 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.277 11.624 -1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.511 11.055 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.530 9.946 -2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.774 9.207 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.964 10.977 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.593 10.233 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.224 7.913 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -6.060 8.888 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -7.742 8.736 -0.272 1.00 0.00 H new ATOM 653 N THR A 47 -7.507 13.508 -3.598 1.00 0.00 N ATOM 654 CA THR A 47 -7.491 13.714 -5.040 1.00 0.00 C ATOM 655 C THR A 47 -6.546 12.733 -5.725 1.00 0.00 C ATOM 656 O THR A 47 -5.392 12.623 -5.314 1.00 0.00 O ATOM 657 CB THR A 47 -7.067 15.152 -5.398 1.00 0.00 C ATOM 658 OG1 THR A 47 -7.968 16.091 -4.799 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.047 15.350 -6.906 1.00 0.00 C ATOM 0 H THR A 47 -6.874 14.116 -3.078 1.00 0.00 H new ATOM 0 HA THR A 47 -8.508 13.544 -5.395 1.00 0.00 H new ATOM 0 HB THR A 47 -6.061 15.318 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.691 17.002 -5.029 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.745 16.372 -7.135 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.339 14.653 -7.355 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.043 15.167 -7.310 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.907 -7.813 5.194 1.00 0.00 ZN