USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.181 (180deg=-0.181) USER MOD Single : A 2 SER OG : rot 86:sc= 0.00896 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= -0.071 (180deg=-0.309) USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0491 (180deg=-0.256) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 91:sc= 1.32 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= 1.05 (180deg=0.525) USER MOD Single : A 31 ASN :FLIP amide:sc= 0.75 F(o=0,f=0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.950 4.028 2.626 1.00 0.00 N ATOM 2 CA GLY A 1 4.400 4.768 1.465 1.00 0.00 C ATOM 3 C GLY A 1 5.216 3.911 0.518 1.00 0.00 C ATOM 4 O GLY A 1 5.291 4.193 -0.675 1.00 0.00 O ATOM 0 H2 GLY A 1 3.397 4.655 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.536 5.169 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.999 5.619 1.789 1.00 0.00 H new ATOM 8 N SER A 2 5.836 2.870 1.052 1.00 0.00 N ATOM 9 CA SER A 2 6.660 1.974 0.249 1.00 0.00 C ATOM 10 C SER A 2 5.801 0.958 -0.512 1.00 0.00 C ATOM 11 O SER A 2 5.426 -0.083 0.028 1.00 0.00 O ATOM 12 CB SER A 2 7.663 1.251 1.147 1.00 0.00 C ATOM 13 OG SER A 2 8.396 2.173 1.933 1.00 0.00 O ATOM 0 H SER A 2 5.785 2.623 2.040 1.00 0.00 H new ATOM 0 HA SER A 2 7.198 2.572 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.137 0.551 1.797 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.348 0.664 0.535 1.00 0.00 H new ATOM 0 HG SER A 2 7.896 2.376 2.751 1.00 0.00 H new ATOM 19 N ILE A 3 5.495 1.271 -1.766 1.00 0.00 N ATOM 20 CA ILE A 3 4.679 0.395 -2.613 1.00 0.00 C ATOM 21 C ILE A 3 5.392 -0.932 -2.942 1.00 0.00 C ATOM 22 O ILE A 3 4.834 -2.005 -2.706 1.00 0.00 O ATOM 23 CB ILE A 3 4.259 1.104 -3.938 1.00 0.00 C ATOM 24 CG1 ILE A 3 3.088 2.068 -3.710 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.887 0.092 -5.016 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.429 3.287 -2.887 1.00 0.00 C ATOM 0 H ILE A 3 5.800 2.129 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 3 3.784 0.167 -2.034 1.00 0.00 H new ATOM 0 HB ILE A 3 5.122 1.676 -4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.709 2.394 -4.679 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.280 1.527 -3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.599 0.619 -5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.743 -0.550 -5.224 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.052 -0.518 -4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.542 3.911 -2.777 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.778 2.975 -1.902 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.213 3.856 -3.387 1.00 0.00 H new ATOM 38 N PRO A 4 6.625 -0.888 -3.504 1.00 0.00 N ATOM 39 CA PRO A 4 7.373 -2.104 -3.880 1.00 0.00 C ATOM 40 C PRO A 4 7.714 -3.012 -2.701 1.00 0.00 C ATOM 41 O PRO A 4 8.012 -4.188 -2.890 1.00 0.00 O ATOM 42 CB PRO A 4 8.659 -1.562 -4.517 1.00 0.00 C ATOM 43 CG PRO A 4 8.786 -0.170 -4.009 1.00 0.00 C ATOM 44 CD PRO A 4 7.382 0.332 -3.851 1.00 0.00 C ATOM 0 HA PRO A 4 6.774 -2.732 -4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.523 -2.165 -4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.598 -1.581 -5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.320 -0.147 -3.059 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.348 0.452 -4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.310 1.087 -3.068 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.012 0.788 -4.769 1.00 0.00 H new ATOM 52 N ALA A 5 7.691 -2.462 -1.494 1.00 0.00 N ATOM 53 CA ALA A 5 8.019 -3.231 -0.302 1.00 0.00 C ATOM 54 C ALA A 5 7.003 -4.341 -0.042 1.00 0.00 C ATOM 55 O ALA A 5 7.377 -5.480 0.227 1.00 0.00 O ATOM 56 CB ALA A 5 8.117 -2.314 0.907 1.00 0.00 C ATOM 0 H ALA A 5 7.449 -1.487 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 5 8.986 -3.704 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.363 -2.902 1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.896 -1.571 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.162 -1.811 1.060 1.00 0.00 H new ATOM 62 N CYS A 6 5.723 -4.003 -0.101 1.00 0.00 N ATOM 63 CA CYS A 6 4.669 -4.980 0.147 1.00 0.00 C ATOM 64 C CYS A 6 4.382 -5.823 -1.090 1.00 0.00 C ATOM 65 O CYS A 6 4.350 -7.051 -1.019 1.00 0.00 O ATOM 66 CB CYS A 6 3.391 -4.279 0.598 1.00 0.00 C ATOM 67 SG CYS A 6 3.681 -2.936 1.792 1.00 0.00 S ATOM 0 H CYS A 6 5.389 -3.064 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 6 5.018 -5.644 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.881 -3.874 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.722 -5.014 1.045 1.00 0.00 H new ATOM 72 N GLY A 7 4.152 -5.154 -2.220 1.00 0.00 N ATOM 73 CA GLY A 7 3.840 -5.859 -3.452 1.00 0.00 C ATOM 74 C GLY A 7 2.528 -6.612 -3.338 1.00 0.00 C ATOM 75 O GLY A 7 2.352 -7.678 -3.926 1.00 0.00 O ATOM 0 H GLY A 7 4.176 -4.138 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.783 -5.148 -4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.643 -6.557 -3.688 1.00 0.00 H new ATOM 79 N GLU A 8 1.613 -6.050 -2.560 1.00 0.00 N ATOM 80 CA GLU A 8 0.310 -6.648 -2.326 1.00 0.00 C ATOM 81 C GLU A 8 -0.803 -5.716 -2.795 1.00 0.00 C ATOM 82 O GLU A 8 -0.760 -4.514 -2.542 1.00 0.00 O ATOM 83 CB GLU A 8 0.165 -6.961 -0.833 1.00 0.00 C ATOM 84 CG GLU A 8 -1.260 -7.202 -0.374 1.00 0.00 C ATOM 85 CD GLU A 8 -1.337 -7.555 1.095 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.665 -6.883 1.910 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.080 -8.490 1.443 1.00 0.00 O ATOM 0 H GLU A 8 1.756 -5.165 -2.073 1.00 0.00 H new ATOM 0 HA GLU A 8 0.228 -7.573 -2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.762 -7.843 -0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.582 -6.133 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.856 -6.309 -0.563 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.698 -8.008 -0.963 1.00 0.00 H new ATOM 94 N SER A 9 -1.786 -6.274 -3.485 1.00 0.00 N ATOM 95 CA SER A 9 -2.904 -5.495 -3.997 1.00 0.00 C ATOM 96 C SER A 9 -4.098 -5.540 -3.042 1.00 0.00 C ATOM 97 O SER A 9 -4.467 -6.602 -2.539 1.00 0.00 O ATOM 98 CB SER A 9 -3.310 -6.023 -5.373 1.00 0.00 C ATOM 99 OG SER A 9 -2.193 -6.070 -6.246 1.00 0.00 O ATOM 0 H SER A 9 -1.832 -7.269 -3.704 1.00 0.00 H new ATOM 0 HA SER A 9 -2.586 -4.456 -4.084 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.740 -7.019 -5.272 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.083 -5.383 -5.799 1.00 0.00 H new ATOM 0 HG SER A 9 -2.475 -6.412 -7.120 1.00 0.00 H new ATOM 105 N CYS A 10 -4.705 -4.386 -2.807 1.00 0.00 N ATOM 106 CA CYS A 10 -5.862 -4.289 -1.930 1.00 0.00 C ATOM 107 C CYS A 10 -7.086 -3.827 -2.715 1.00 0.00 C ATOM 108 O CYS A 10 -6.965 -3.071 -3.677 1.00 0.00 O ATOM 109 CB CYS A 10 -5.584 -3.322 -0.778 1.00 0.00 C ATOM 110 SG CYS A 10 -5.076 -1.655 -1.310 1.00 0.00 S ATOM 0 H CYS A 10 -4.413 -3.498 -3.215 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.061 -5.277 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.481 -3.238 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.803 -3.743 -0.145 1.00 0.00 H new ATOM 115 N PHE A 11 -8.261 -4.286 -2.305 1.00 0.00 N ATOM 116 CA PHE A 11 -9.498 -3.914 -2.978 1.00 0.00 C ATOM 117 C PHE A 11 -10.673 -3.980 -2.010 1.00 0.00 C ATOM 118 O PHE A 11 -11.400 -3.004 -1.832 1.00 0.00 O ATOM 119 CB PHE A 11 -9.747 -4.842 -4.172 1.00 0.00 C ATOM 120 CG PHE A 11 -10.987 -4.509 -4.956 1.00 0.00 C ATOM 121 CD1 PHE A 11 -11.206 -3.222 -5.422 1.00 0.00 C ATOM 122 CD2 PHE A 11 -11.929 -5.486 -5.230 1.00 0.00 C ATOM 123 CE1 PHE A 11 -12.344 -2.917 -6.145 1.00 0.00 C ATOM 124 CE2 PHE A 11 -13.067 -5.188 -5.953 1.00 0.00 C ATOM 125 CZ PHE A 11 -13.275 -3.901 -6.411 1.00 0.00 C ATOM 0 H PHE A 11 -8.383 -4.915 -1.511 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.403 -2.890 -3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.886 -4.799 -4.838 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.821 -5.868 -3.812 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.480 -2.449 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.772 -6.493 -4.874 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.505 -1.910 -6.501 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.794 -5.960 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.165 -3.665 -6.976 1.00 0.00 H new ATOM 135 N LYS A 12 -10.849 -5.137 -1.384 1.00 0.00 N ATOM 136 CA LYS A 12 -11.931 -5.344 -0.428 1.00 0.00 C ATOM 137 C LYS A 12 -11.498 -6.329 0.649 1.00 0.00 C ATOM 138 O LYS A 12 -11.999 -7.447 0.720 1.00 0.00 O ATOM 139 CB LYS A 12 -13.201 -5.859 -1.123 1.00 0.00 C ATOM 140 CG LYS A 12 -13.876 -4.832 -2.017 1.00 0.00 C ATOM 141 CD LYS A 12 -15.191 -5.349 -2.575 1.00 0.00 C ATOM 142 CE LYS A 12 -15.851 -4.322 -3.480 1.00 0.00 C ATOM 143 NZ LYS A 12 -16.088 -3.030 -2.778 1.00 0.00 N ATOM 0 H LYS A 12 -10.252 -5.952 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.160 -4.382 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.946 -6.734 -1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.911 -6.187 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.056 -3.918 -1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.209 -4.571 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.015 -6.268 -3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.863 -5.598 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.221 -4.150 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.800 -4.716 -3.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.741 -2.446 -3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.503 -3.214 -1.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.185 -2.527 -2.663 1.00 0.00 H new ATOM 157 N GLY A 13 -10.557 -5.906 1.477 1.00 0.00 N ATOM 158 CA GLY A 13 -10.070 -6.763 2.535 1.00 0.00 C ATOM 159 C GLY A 13 -9.106 -6.046 3.453 1.00 0.00 C ATOM 160 O GLY A 13 -9.286 -4.868 3.752 1.00 0.00 O ATOM 0 H GLY A 13 -10.122 -4.984 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.914 -7.135 3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.576 -7.631 2.099 1.00 0.00 H new ATOM 164 N LYS A 14 -8.081 -6.756 3.893 1.00 0.00 N ATOM 165 CA LYS A 14 -7.082 -6.206 4.776 1.00 0.00 C ATOM 166 C LYS A 14 -5.714 -6.714 4.333 1.00 0.00 C ATOM 167 O LYS A 14 -5.557 -7.903 4.060 1.00 0.00 O ATOM 168 CB LYS A 14 -7.438 -6.603 6.220 1.00 0.00 C ATOM 169 CG LYS A 14 -6.420 -6.210 7.272 1.00 0.00 C ATOM 170 CD LYS A 14 -5.272 -7.186 7.266 1.00 0.00 C ATOM 171 CE LYS A 14 -4.378 -7.043 8.487 1.00 0.00 C ATOM 172 NZ LYS A 14 -5.089 -7.398 9.745 1.00 0.00 N ATOM 0 H LYS A 14 -7.923 -7.732 3.644 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.052 -5.117 4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.395 -6.150 6.478 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.576 -7.684 6.258 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.053 -5.202 7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.889 -6.193 8.256 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.664 -8.202 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.677 -7.036 6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.503 -7.683 8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.016 -6.017 8.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.394 -7.567 10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.717 -6.616 10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.653 -8.259 9.594 1.00 0.00 H new ATOM 186 N CYS A 15 -4.750 -5.802 4.232 1.00 0.00 N ATOM 187 CA CYS A 15 -3.395 -6.140 3.787 1.00 0.00 C ATOM 188 C CYS A 15 -2.762 -7.198 4.684 1.00 0.00 C ATOM 189 O CYS A 15 -2.673 -7.023 5.902 1.00 0.00 O ATOM 190 CB CYS A 15 -2.514 -4.889 3.779 1.00 0.00 C ATOM 191 SG CYS A 15 -3.256 -3.450 2.935 1.00 0.00 S ATOM 0 H CYS A 15 -4.881 -4.815 4.454 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.471 -6.543 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.286 -4.613 4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.567 -5.129 3.296 1.00 0.00 H new ATOM 196 N TYR A 16 -2.308 -8.280 4.074 1.00 0.00 N ATOM 197 CA TYR A 16 -1.668 -9.362 4.796 1.00 0.00 C ATOM 198 C TYR A 16 -0.284 -8.938 5.245 1.00 0.00 C ATOM 199 O TYR A 16 0.170 -9.309 6.328 1.00 0.00 O ATOM 200 CB TYR A 16 -1.566 -10.615 3.921 1.00 0.00 C ATOM 201 CG TYR A 16 -2.888 -11.317 3.678 1.00 0.00 C ATOM 202 CD1 TYR A 16 -3.967 -10.646 3.116 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.049 -12.658 4.003 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.168 -11.289 2.890 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.247 -13.308 3.779 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.304 -12.619 3.222 1.00 0.00 C ATOM 207 OH TYR A 16 -6.500 -13.262 2.997 1.00 0.00 O ATOM 0 H TYR A 16 -2.373 -8.431 3.067 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.276 -9.597 5.669 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.133 -10.338 2.960 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.877 -11.317 4.391 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.865 -9.604 2.851 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.223 -13.202 4.438 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.997 -10.751 2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.355 -14.351 4.039 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.429 -14.196 3.286 1.00 0.00 H new ATOM 217 N THR A 17 0.381 -8.165 4.398 1.00 0.00 N ATOM 218 CA THR A 17 1.720 -7.686 4.689 1.00 0.00 C ATOM 219 C THR A 17 1.711 -6.754 5.906 1.00 0.00 C ATOM 220 O THR A 17 1.110 -5.671 5.882 1.00 0.00 O ATOM 221 CB THR A 17 2.321 -6.954 3.477 1.00 0.00 C ATOM 222 OG1 THR A 17 1.885 -7.580 2.263 1.00 0.00 O ATOM 223 CG2 THR A 17 3.842 -6.979 3.536 1.00 0.00 C ATOM 0 H THR A 17 0.010 -7.856 3.499 1.00 0.00 H new ATOM 0 HA THR A 17 2.339 -8.555 4.913 1.00 0.00 H new ATOM 0 HB THR A 17 1.982 -5.918 3.499 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.062 -7.149 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.248 -6.456 2.670 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.179 -6.487 4.448 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.189 -8.012 3.532 1.00 0.00 H new ATOM 231 N PRO A 18 2.374 -7.174 6.998 1.00 0.00 N ATOM 232 CA PRO A 18 2.430 -6.398 8.236 1.00 0.00 C ATOM 233 C PRO A 18 3.011 -5.005 8.040 1.00 0.00 C ATOM 234 O PRO A 18 4.100 -4.833 7.474 1.00 0.00 O ATOM 235 CB PRO A 18 3.335 -7.222 9.151 1.00 0.00 C ATOM 236 CG PRO A 18 3.306 -8.602 8.590 1.00 0.00 C ATOM 237 CD PRO A 18 3.102 -8.448 7.110 1.00 0.00 C ATOM 0 HA PRO A 18 1.431 -6.233 8.638 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.349 -6.824 9.164 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.974 -7.207 10.179 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.237 -9.128 8.802 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.501 -9.186 9.035 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.051 -8.417 6.574 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.528 -9.277 6.695 1.00 0.00 H new ATOM 245 N GLY A 19 2.279 -4.018 8.526 1.00 0.00 N ATOM 246 CA GLY A 19 2.710 -2.642 8.426 1.00 0.00 C ATOM 247 C GLY A 19 2.252 -1.962 7.149 1.00 0.00 C ATOM 248 O GLY A 19 2.405 -0.751 7.009 1.00 0.00 O ATOM 0 H GLY A 19 1.382 -4.148 8.994 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.329 -2.086 9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.798 -2.604 8.480 1.00 0.00 H new ATOM 252 N CYS A 20 1.705 -2.722 6.210 1.00 0.00 N ATOM 253 CA CYS A 20 1.250 -2.135 4.958 1.00 0.00 C ATOM 254 C CYS A 20 -0.198 -1.685 5.063 1.00 0.00 C ATOM 255 O CYS A 20 -1.008 -2.297 5.761 1.00 0.00 O ATOM 256 CB CYS A 20 1.415 -3.111 3.799 1.00 0.00 C ATOM 257 SG CYS A 20 3.123 -3.708 3.583 1.00 0.00 S ATOM 0 H CYS A 20 1.567 -3.730 6.289 1.00 0.00 H new ATOM 0 HA CYS A 20 1.871 -1.262 4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.758 -3.966 3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.089 -2.627 2.878 1.00 0.00 H new ATOM 262 N SER A 21 -0.514 -0.604 4.374 1.00 0.00 N ATOM 263 CA SER A 21 -1.856 -0.052 4.384 1.00 0.00 C ATOM 264 C SER A 21 -2.317 0.237 2.963 1.00 0.00 C ATOM 265 O SER A 21 -1.506 0.575 2.096 1.00 0.00 O ATOM 266 CB SER A 21 -1.890 1.225 5.223 1.00 0.00 C ATOM 267 OG SER A 21 -1.382 0.988 6.524 1.00 0.00 O ATOM 0 H SER A 21 0.148 -0.087 3.795 1.00 0.00 H new ATOM 0 HA SER A 21 -2.534 -0.781 4.827 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.302 2.002 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.913 1.594 5.289 1.00 0.00 H new ATOM 0 HG SER A 21 -1.412 1.819 7.043 1.00 0.00 H new ATOM 273 N CYS A 22 -3.615 0.095 2.728 1.00 0.00 N ATOM 274 CA CYS A 22 -4.206 0.334 1.414 1.00 0.00 C ATOM 275 C CYS A 22 -4.292 1.838 1.124 1.00 0.00 C ATOM 276 O CYS A 22 -5.347 2.360 0.784 1.00 0.00 O ATOM 277 CB CYS A 22 -5.600 -0.306 1.357 1.00 0.00 C ATOM 278 SG CYS A 22 -6.328 -0.413 -0.311 1.00 0.00 S ATOM 0 H CYS A 22 -4.288 -0.188 3.440 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.572 -0.119 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.540 -1.310 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.273 0.267 1.995 1.00 0.00 H new ATOM 283 N SER A 23 -3.173 2.531 1.283 1.00 0.00 N ATOM 284 CA SER A 23 -3.114 3.968 1.059 1.00 0.00 C ATOM 285 C SER A 23 -2.694 4.284 -0.374 1.00 0.00 C ATOM 286 O SER A 23 -2.317 5.416 -0.686 1.00 0.00 O ATOM 287 CB SER A 23 -2.125 4.591 2.044 1.00 0.00 C ATOM 288 OG SER A 23 -2.352 4.113 3.360 1.00 0.00 O ATOM 0 H SER A 23 -2.286 2.116 1.569 1.00 0.00 H new ATOM 0 HA SER A 23 -4.107 4.388 1.217 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.105 4.357 1.739 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.222 5.677 2.025 1.00 0.00 H new ATOM 0 HG SER A 23 -1.707 4.523 3.973 1.00 0.00 H new ATOM 294 N LYS A 24 -2.753 3.276 -1.238 1.00 0.00 N ATOM 295 CA LYS A 24 -2.373 3.426 -2.637 1.00 0.00 C ATOM 296 C LYS A 24 -3.175 2.472 -3.507 1.00 0.00 C ATOM 297 O LYS A 24 -2.613 1.585 -4.142 1.00 0.00 O ATOM 298 CB LYS A 24 -0.875 3.148 -2.828 1.00 0.00 C ATOM 299 CG LYS A 24 0.039 4.219 -2.254 1.00 0.00 C ATOM 300 CD LYS A 24 -0.116 5.538 -2.993 1.00 0.00 C ATOM 301 CE LYS A 24 0.748 6.625 -2.376 1.00 0.00 C ATOM 302 NZ LYS A 24 0.568 7.933 -3.061 1.00 0.00 N ATOM 0 H LYS A 24 -3.064 2.337 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.584 4.453 -2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.633 2.193 -2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.670 3.045 -3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.187 4.364 -1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.075 3.886 -2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.157 5.404 -4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.161 5.847 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.499 6.731 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.796 6.329 -2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.175 8.647 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.830 7.839 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.427 8.228 -2.989 1.00 0.00 H new ATOM 316 N TYR A 25 -4.491 2.654 -3.519 1.00 0.00 N ATOM 317 CA TYR A 25 -5.387 1.805 -4.306 1.00 0.00 C ATOM 318 C TYR A 25 -4.889 1.660 -5.742 1.00 0.00 C ATOM 319 O TYR A 25 -4.450 2.632 -6.358 1.00 0.00 O ATOM 320 CB TYR A 25 -6.809 2.376 -4.323 1.00 0.00 C ATOM 321 CG TYR A 25 -7.502 2.370 -2.977 1.00 0.00 C ATOM 322 CD1 TYR A 25 -7.167 3.290 -1.993 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.493 1.439 -2.695 1.00 0.00 C ATOM 324 CE1 TYR A 25 -7.803 3.285 -0.767 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.132 1.427 -1.471 1.00 0.00 C ATOM 326 CZ TYR A 25 -8.783 2.351 -0.510 1.00 0.00 C ATOM 327 OH TYR A 25 -9.417 2.343 0.711 1.00 0.00 O ATOM 0 H TYR A 25 -4.966 3.386 -2.990 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.399 0.823 -3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.772 3.400 -4.694 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.409 1.803 -5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.397 4.021 -2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.768 0.713 -3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.533 4.010 -0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.902 0.697 -1.268 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.082 1.623 0.730 1.00 0.00 H new ATOM 337 N PRO A 26 -4.939 0.437 -6.290 1.00 0.00 N ATOM 338 CA PRO A 26 -5.449 -0.742 -5.607 1.00 0.00 C ATOM 339 C PRO A 26 -4.351 -1.633 -5.011 1.00 0.00 C ATOM 340 O PRO A 26 -4.315 -2.838 -5.269 1.00 0.00 O ATOM 341 CB PRO A 26 -6.156 -1.465 -6.751 1.00 0.00 C ATOM 342 CG PRO A 26 -5.368 -1.113 -7.984 1.00 0.00 C ATOM 343 CD PRO A 26 -4.516 0.093 -7.649 1.00 0.00 C ATOM 0 HA PRO A 26 -6.072 -0.490 -4.749 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.171 -2.542 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.193 -1.142 -6.840 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.743 -1.951 -8.292 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.036 -0.891 -8.816 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.452 -0.141 -7.692 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -4.690 0.914 -8.344 1.00 0.00 H new ATOM 351 N LEU A 27 -3.454 -1.059 -4.220 1.00 0.00 N ATOM 352 CA LEU A 27 -2.382 -1.840 -3.620 1.00 0.00 C ATOM 353 C LEU A 27 -1.995 -1.307 -2.241 1.00 0.00 C ATOM 354 O LEU A 27 -2.224 -0.142 -1.912 1.00 0.00 O ATOM 355 CB LEU A 27 -1.165 -1.896 -4.553 1.00 0.00 C ATOM 356 CG LEU A 27 -0.533 -0.550 -4.898 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.509 -0.161 -3.863 1.00 0.00 C ATOM 358 CD2 LEU A 27 0.076 -0.586 -6.290 1.00 0.00 C ATOM 0 H LEU A 27 -3.447 -0.067 -3.981 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.753 -2.855 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.405 -2.526 -4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.463 -2.385 -5.480 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.317 0.207 -4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.945 0.801 -4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.038 -0.086 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.292 -0.919 -3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.521 0.382 -6.517 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.845 -1.358 -6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.701 -0.809 -7.021 1.00 0.00 H new ATOM 370 N CYS A 28 -1.419 -2.183 -1.437 1.00 0.00 N ATOM 371 CA CYS A 28 -0.996 -1.842 -0.092 1.00 0.00 C ATOM 372 C CYS A 28 0.435 -1.317 -0.096 1.00 0.00 C ATOM 373 O CYS A 28 1.334 -1.933 -0.670 1.00 0.00 O ATOM 374 CB CYS A 28 -1.101 -3.070 0.815 1.00 0.00 C ATOM 375 SG CYS A 28 -2.792 -3.733 0.978 1.00 0.00 S ATOM 0 H CYS A 28 -1.232 -3.151 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.650 -1.058 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.451 -3.853 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.727 -2.810 1.805 1.00 0.00 H new ATOM 380 N ALA A 29 0.639 -0.177 0.545 1.00 0.00 N ATOM 381 CA ALA A 29 1.951 0.434 0.623 1.00 0.00 C ATOM 382 C ALA A 29 2.482 0.389 2.048 1.00 0.00 C ATOM 383 O ALA A 29 1.744 0.639 3.004 1.00 0.00 O ATOM 384 CB ALA A 29 1.892 1.870 0.127 1.00 0.00 C ATOM 0 H ALA A 29 -0.096 0.345 1.022 1.00 0.00 H new ATOM 0 HA ALA A 29 2.632 -0.131 -0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.884 2.318 0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.554 1.883 -0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.196 2.440 0.743 1.00 0.00 H new ATOM 390 N LYS A 30 3.761 0.070 2.185 1.00 0.00 N ATOM 391 CA LYS A 30 4.404 -0.009 3.489 1.00 0.00 C ATOM 392 C LYS A 30 4.748 1.389 3.971 1.00 0.00 C ATOM 393 O LYS A 30 5.889 1.840 3.846 1.00 0.00 O ATOM 394 CB LYS A 30 5.658 -0.888 3.410 1.00 0.00 C ATOM 395 CG LYS A 30 6.331 -1.147 4.751 1.00 0.00 C ATOM 396 CD LYS A 30 5.338 -1.636 5.789 1.00 0.00 C ATOM 397 CE LYS A 30 6.034 -2.238 6.997 1.00 0.00 C ATOM 398 NZ LYS A 30 6.523 -3.616 6.721 1.00 0.00 N ATOM 0 H LYS A 30 4.379 -0.140 1.401 1.00 0.00 H new ATOM 0 HA LYS A 30 3.719 -0.465 4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.389 -1.844 2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.377 -0.414 2.742 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.121 -1.887 4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.805 -0.231 5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.708 -0.806 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.680 -2.380 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.873 -1.605 7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.345 -2.259 7.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.372 -3.804 7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.782 -4.303 6.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.757 -3.706 5.712 1.00 0.00 H new ATOM 412 N ASN A 31 3.732 2.073 4.481 1.00 0.00 N ATOM 413 CA ASN A 31 3.864 3.444 4.961 1.00 0.00 C ATOM 414 C ASN A 31 4.409 4.317 3.836 1.00 0.00 C ATOM 415 O ASN A 31 5.231 5.205 4.044 1.00 0.00 O ATOM 416 CB ASN A 31 4.770 3.509 6.201 1.00 0.00 C ATOM 417 CG ASN A 31 4.462 4.700 7.098 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.072 4.421 8.333 1.00 0.00 O flip ATOM 419 ND2 ASN A 31 4.567 5.854 6.692 1.00 0.00 N flip ATOM 0 H ASN A 31 2.790 1.692 4.574 1.00 0.00 H new ATOM 0 HA ASN A 31 2.884 3.816 5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.658 2.589 6.775 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.811 3.560 5.882 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.870 6.032 5.735 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.351 6.634 7.312 1.00 0.00 H new