USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 273 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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 CYS SG : rot -160:sc= -0.0066 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot -110:sc= 0.648 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0593 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 64:sc= 0.303 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.310 -2.252 -0.039 1.00 0.00 N ATOM 32 CA SER A 4 -4.027 -3.646 -0.362 1.00 0.00 C ATOM 33 C SER A 4 -4.352 -4.554 0.820 1.00 0.00 C ATOM 34 O SER A 4 -4.830 -4.095 1.857 1.00 0.00 O ATOM 35 CB SER A 4 -2.559 -3.812 -0.759 1.00 0.00 C ATOM 36 OG SER A 4 -2.391 -3.671 -2.159 1.00 0.00 O ATOM 0 HA SER A 4 -4.658 -3.934 -1.203 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.952 -3.070 -0.240 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.202 -4.792 -0.444 1.00 0.00 H new ATOM 0 HG SER A 4 -1.444 -3.780 -2.387 1.00 0.00 H new ATOM 42 N ASP A 5 -4.088 -5.846 0.656 1.00 0.00 N ATOM 43 CA ASP A 5 -4.350 -6.820 1.709 1.00 0.00 C ATOM 44 C ASP A 5 -3.070 -7.161 2.465 1.00 0.00 C ATOM 45 O ASP A 5 -2.020 -7.383 1.861 1.00 0.00 O ATOM 46 CB ASP A 5 -4.960 -8.091 1.116 1.00 0.00 C ATOM 47 CG ASP A 5 -5.988 -7.794 0.042 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.584 -7.402 -1.073 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.196 -7.951 0.317 1.00 0.00 O ATOM 0 H ASP A 5 -3.693 -6.243 -0.196 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.058 -6.379 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.167 -8.709 0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.427 -8.671 1.911 1.00 0.00 H new ATOM 54 N ARG A 6 -3.164 -7.199 3.790 1.00 0.00 N ATOM 55 CA ARG A 6 -2.013 -7.509 4.629 1.00 0.00 C ATOM 56 C ARG A 6 -2.251 -8.788 5.427 1.00 0.00 C ATOM 57 O ARG A 6 -1.308 -9.494 5.784 1.00 0.00 O ATOM 58 CB ARG A 6 -1.720 -6.349 5.581 1.00 0.00 C ATOM 59 CG ARG A 6 -2.966 -5.606 6.036 1.00 0.00 C ATOM 60 CD ARG A 6 -3.317 -4.472 5.085 1.00 0.00 C ATOM 61 NE ARG A 6 -2.404 -3.341 5.221 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.372 -2.546 6.284 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.197 -2.758 7.300 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.512 -1.536 6.334 1.00 0.00 N ATOM 0 H ARG A 6 -4.025 -7.019 4.306 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.152 -7.661 3.978 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.195 -6.732 6.456 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.048 -5.647 5.088 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.803 -6.301 6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.807 -5.206 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.290 -4.838 4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.337 -4.140 5.278 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.755 -3.151 4.457 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.859 -3.534 7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.170 -2.146 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.875 -1.370 5.555 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.489 -0.926 7.151 1.00 0.00 H new ATOM 78 N ALA A 7 -3.518 -9.080 5.703 1.00 0.00 N ATOM 79 CA ALA A 7 -3.880 -10.273 6.457 1.00 0.00 C ATOM 80 C ALA A 7 -3.258 -11.522 5.841 1.00 0.00 C ATOM 81 O ALA A 7 -2.630 -11.457 4.784 1.00 0.00 O ATOM 82 CB ALA A 7 -5.393 -10.415 6.526 1.00 0.00 C ATOM 0 H ALA A 7 -4.311 -8.506 5.415 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.489 -10.165 7.469 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.649 -11.311 7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.818 -9.540 7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.797 -10.496 5.517 1.00 0.00 H new ATOM 88 N HIS A 8 -3.435 -12.657 6.509 1.00 0.00 N ATOM 89 CA HIS A 8 -2.890 -13.921 6.027 1.00 0.00 C ATOM 90 C HIS A 8 -3.304 -14.174 4.580 1.00 0.00 C ATOM 91 O HIS A 8 -2.613 -14.873 3.840 1.00 0.00 O ATOM 92 CB HIS A 8 -3.359 -15.075 6.913 1.00 0.00 C ATOM 93 CG HIS A 8 -2.439 -15.363 8.059 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.130 -15.762 7.891 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.644 -15.306 9.396 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.570 -15.940 9.074 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.468 -15.669 10.004 1.00 0.00 N ATOM 0 H HIS A 8 -3.952 -12.728 7.386 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.803 -13.859 6.070 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.350 -14.843 7.303 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.459 -15.973 6.303 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.562 -15.027 9.892 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.448 -16.254 9.251 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.313 -15.721 11.011 1.00 0.00 H new ATOM 105 N GLY A 9 -4.436 -13.601 4.185 1.00 0.00 N ATOM 106 CA GLY A 9 -4.923 -13.778 2.829 1.00 0.00 C ATOM 107 C GLY A 9 -6.268 -14.476 2.782 1.00 0.00 C ATOM 108 O GLY A 9 -7.233 -13.943 2.234 1.00 0.00 O ATOM 0 H GLY A 9 -5.025 -13.017 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.005 -12.804 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.197 -14.357 2.258 1.00 0.00 H new ATOM 112 N HIS A 10 -6.332 -15.673 3.356 1.00 0.00 N ATOM 113 CA HIS A 10 -7.568 -16.446 3.377 1.00 0.00 C ATOM 114 C HIS A 10 -8.548 -15.877 4.398 1.00 0.00 C ATOM 115 O HIS A 10 -9.751 -16.132 4.328 1.00 0.00 O ATOM 116 CB HIS A 10 -7.273 -17.912 3.698 1.00 0.00 C ATOM 117 CG HIS A 10 -6.627 -18.654 2.568 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.263 -18.678 2.367 1.00 0.00 N ATOM 119 CD2 HIS A 10 -7.166 -19.403 1.578 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.991 -19.409 1.300 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.128 -19.860 0.803 1.00 0.00 N ATOM 0 H HIS A 10 -5.542 -16.129 3.813 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.023 -16.383 2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.624 -17.961 4.572 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.204 -18.412 3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.216 -19.604 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.006 -19.604 0.902 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.221 -20.452 -0.023 1.00 0.00 H new ATOM 129 N ILE A 11 -8.026 -15.106 5.346 1.00 0.00 N ATOM 130 CA ILE A 11 -8.855 -14.501 6.381 1.00 0.00 C ATOM 131 C ILE A 11 -9.820 -13.482 5.786 1.00 0.00 C ATOM 132 O ILE A 11 -11.011 -13.480 6.100 1.00 0.00 O ATOM 133 CB ILE A 11 -7.997 -13.811 7.458 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.052 -14.821 8.112 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.887 -13.156 8.504 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.480 -15.238 9.501 1.00 0.00 C ATOM 0 H ILE A 11 -7.033 -14.886 5.419 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.423 -15.309 6.843 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.397 -13.035 6.982 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.986 -15.707 7.480 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.052 -14.390 8.163 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.266 -12.672 9.258 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.523 -12.411 8.026 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.510 -13.914 8.978 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.764 -15.955 9.903 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.518 -14.362 10.148 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.467 -15.698 9.455 1.00 0.00 H new ATOM 148 N CYS A 12 -9.300 -12.616 4.922 1.00 0.00 N ATOM 149 CA CYS A 12 -10.115 -11.591 4.280 1.00 0.00 C ATOM 150 C CYS A 12 -11.291 -12.218 3.538 1.00 0.00 C ATOM 151 O CYS A 12 -12.436 -11.798 3.703 1.00 0.00 O ATOM 152 CB CYS A 12 -9.265 -10.768 3.310 1.00 0.00 C ATOM 153 SG CYS A 12 -7.717 -10.134 4.031 1.00 0.00 S ATOM 0 H CYS A 12 -8.317 -12.604 4.650 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.507 -10.934 5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.024 -11.383 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.857 -9.927 2.949 1.00 0.00 H new ATOM 158 N GLU A 13 -10.999 -13.225 2.720 1.00 0.00 N ATOM 159 CA GLU A 13 -12.033 -13.908 1.952 1.00 0.00 C ATOM 160 C GLU A 13 -12.933 -14.736 2.866 1.00 0.00 C ATOM 161 O GLU A 13 -14.151 -14.765 2.695 1.00 0.00 O ATOM 162 CB GLU A 13 -11.399 -14.810 0.891 1.00 0.00 C ATOM 163 CG GLU A 13 -11.189 -14.120 -0.447 1.00 0.00 C ATOM 164 CD GLU A 13 -11.761 -14.911 -1.607 1.00 0.00 C ATOM 165 OE1 GLU A 13 -12.939 -15.318 -1.525 1.00 0.00 O ATOM 166 OE2 GLU A 13 -11.030 -15.123 -2.598 1.00 0.00 O ATOM 0 H GLU A 13 -10.056 -13.585 2.573 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.643 -13.151 1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.438 -15.170 1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.033 -15.685 0.744 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.653 -13.134 -0.420 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.122 -13.965 -0.608 1.00 0.00 H new ATOM 173 N SER A 14 -12.322 -15.407 3.837 1.00 0.00 N ATOM 174 CA SER A 14 -13.066 -16.239 4.776 1.00 0.00 C ATOM 175 C SER A 14 -14.150 -15.428 5.479 1.00 0.00 C ATOM 176 O SER A 14 -15.246 -15.927 5.738 1.00 0.00 O ATOM 177 CB SER A 14 -12.119 -16.850 5.811 1.00 0.00 C ATOM 178 OG SER A 14 -12.808 -17.741 6.670 1.00 0.00 O ATOM 0 H SER A 14 -11.314 -15.391 3.994 1.00 0.00 H new ATOM 0 HA SER A 14 -13.543 -17.041 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.313 -17.380 5.303 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.658 -16.057 6.399 1.00 0.00 H new ATOM 0 HG SER A 14 -12.875 -17.347 7.565 1.00 0.00 H new ATOM 184 N PHE A 15 -13.837 -14.173 5.786 1.00 0.00 N ATOM 185 CA PHE A 15 -14.783 -13.292 6.460 1.00 0.00 C ATOM 186 C PHE A 15 -14.935 -11.976 5.702 1.00 0.00 C ATOM 187 O PHE A 15 -14.983 -10.902 6.302 1.00 0.00 O ATOM 188 CB PHE A 15 -14.324 -13.017 7.894 1.00 0.00 C ATOM 189 CG PHE A 15 -14.140 -14.263 8.713 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.190 -14.785 9.449 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.915 -14.910 8.747 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.024 -15.931 10.204 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.743 -16.057 9.499 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.799 -16.567 10.230 1.00 0.00 C ATOM 0 H PHE A 15 -12.935 -13.744 5.578 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.752 -13.791 6.485 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.383 -12.467 7.867 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.055 -12.374 8.384 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.150 -14.291 9.433 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.086 -14.514 8.180 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.852 -16.328 10.773 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.784 -16.554 9.515 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.666 -17.461 10.821 1.00 0.00 H new ATOM 204 N LYS A 16 -15.010 -12.068 4.379 1.00 0.00 N ATOM 205 CA LYS A 16 -15.158 -10.887 3.537 1.00 0.00 C ATOM 206 C LYS A 16 -16.545 -10.273 3.699 1.00 0.00 C ATOM 207 O LYS A 16 -16.714 -9.059 3.582 1.00 0.00 O ATOM 208 CB LYS A 16 -14.917 -11.249 2.069 1.00 0.00 C ATOM 209 CG LYS A 16 -15.786 -12.392 1.574 1.00 0.00 C ATOM 210 CD LYS A 16 -16.579 -11.996 0.340 1.00 0.00 C ATOM 211 CE LYS A 16 -17.945 -11.439 0.711 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.999 -11.870 -0.249 1.00 0.00 N ATOM 0 H LYS A 16 -14.971 -12.949 3.866 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.416 -10.153 3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.101 -10.370 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.869 -11.517 1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.159 -13.253 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.471 -12.698 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.023 -11.250 -0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.702 -12.863 -0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.211 -11.769 1.715 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.899 -10.350 0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.915 -11.470 0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.758 -11.533 -1.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.061 -12.908 -0.254 1.00 0.00 H new ATOM 226 N SER A 17 -17.533 -11.119 3.971 1.00 0.00 N ATOM 227 CA SER A 17 -18.906 -10.659 4.147 1.00 0.00 C ATOM 228 C SER A 17 -19.071 -9.942 5.484 1.00 0.00 C ATOM 229 O SER A 17 -20.053 -9.232 5.704 1.00 0.00 O ATOM 230 CB SER A 17 -19.876 -11.839 4.065 1.00 0.00 C ATOM 231 OG SER A 17 -21.201 -11.432 4.361 1.00 0.00 O ATOM 0 H SER A 17 -17.409 -12.126 4.074 1.00 0.00 H new ATOM 0 HA SER A 17 -19.133 -9.955 3.346 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.841 -12.274 3.066 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.567 -12.617 4.763 1.00 0.00 H new ATOM 0 HG SER A 17 -21.802 -12.204 4.300 1.00 0.00 H new ATOM 237 N PHE A 18 -18.103 -10.134 6.374 1.00 0.00 N ATOM 238 CA PHE A 18 -18.141 -9.507 7.691 1.00 0.00 C ATOM 239 C PHE A 18 -17.363 -8.195 7.691 1.00 0.00 C ATOM 240 O PHE A 18 -17.069 -7.634 8.747 1.00 0.00 O ATOM 241 CB PHE A 18 -17.565 -10.454 8.746 1.00 0.00 C ATOM 242 CG PHE A 18 -18.251 -11.790 8.791 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.938 -12.775 7.868 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.207 -12.060 9.756 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.567 -14.005 7.907 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.840 -13.288 9.799 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.519 -14.262 8.874 1.00 0.00 C ATOM 0 H PHE A 18 -17.283 -10.718 6.208 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.182 -9.292 7.934 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.504 -10.606 8.546 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.640 -9.983 9.726 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.194 -12.579 7.110 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.461 -11.303 10.483 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.314 -14.765 7.182 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.585 -13.486 10.555 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.011 -15.223 8.907 1.00 0.00 H new ATOM 257 N CYS A 19 -17.033 -7.710 6.498 1.00 0.00 N ATOM 258 CA CYS A 19 -16.288 -6.464 6.358 1.00 0.00 C ATOM 259 C CYS A 19 -17.155 -5.267 6.737 1.00 0.00 C ATOM 260 O CYS A 19 -16.645 -4.206 7.097 1.00 0.00 O ATOM 261 CB CYS A 19 -15.782 -6.307 4.923 1.00 0.00 C ATOM 262 SG CYS A 19 -14.173 -7.103 4.611 1.00 0.00 S ATOM 0 H CYS A 19 -17.270 -8.161 5.614 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.435 -6.501 7.035 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.521 -6.726 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.701 -5.245 4.692 1.00 0.00 H new ATOM 267 N LYS A 20 -18.469 -5.445 6.654 1.00 0.00 N ATOM 268 CA LYS A 20 -19.409 -4.382 6.989 1.00 0.00 C ATOM 269 C LYS A 20 -19.952 -4.561 8.404 1.00 0.00 C ATOM 270 O LYS A 20 -20.979 -3.985 8.762 1.00 0.00 O ATOM 271 CB LYS A 20 -20.565 -4.361 5.987 1.00 0.00 C ATOM 272 CG LYS A 20 -21.327 -5.672 5.908 1.00 0.00 C ATOM 273 CD LYS A 20 -21.655 -6.042 4.471 1.00 0.00 C ATOM 274 CE LYS A 20 -22.876 -5.288 3.967 1.00 0.00 C ATOM 275 NZ LYS A 20 -23.158 -5.584 2.535 1.00 0.00 N ATOM 0 H LYS A 20 -18.908 -6.317 6.357 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.877 -3.432 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.257 -3.564 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.174 -4.118 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.735 -6.466 6.363 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.249 -5.593 6.484 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -20.800 -5.820 3.833 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -21.834 -7.115 4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.743 -5.556 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.719 -4.217 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -23.997 -5.051 2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -22.341 -5.305 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -23.333 -6.603 2.419 1.00 0.00 H new ATOM 289 N ASP A 21 -19.255 -5.362 9.202 1.00 0.00 N ATOM 290 CA ASP A 21 -19.666 -5.615 10.579 1.00 0.00 C ATOM 291 C ASP A 21 -19.243 -4.468 11.491 1.00 0.00 C ATOM 292 O ASP A 21 -18.155 -3.912 11.343 1.00 0.00 O ATOM 293 CB ASP A 21 -19.066 -6.929 11.079 1.00 0.00 C ATOM 294 CG ASP A 21 -19.859 -8.138 10.625 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.410 -8.100 9.505 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.929 -9.123 11.390 1.00 0.00 O ATOM 0 H ASP A 21 -18.403 -5.847 8.920 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.753 -5.690 10.600 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.040 -7.016 10.721 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -19.023 -6.914 12.168 1.00 0.00 H new ATOM 301 N SER A 22 -20.111 -4.118 12.435 1.00 0.00 N ATOM 302 CA SER A 22 -19.830 -3.034 13.368 1.00 0.00 C ATOM 303 C SER A 22 -18.915 -3.509 14.493 1.00 0.00 C ATOM 304 O SER A 22 -18.284 -2.705 15.177 1.00 0.00 O ATOM 305 CB SER A 22 -21.133 -2.485 13.953 1.00 0.00 C ATOM 306 OG SER A 22 -22.122 -3.497 14.034 1.00 0.00 O ATOM 0 H SER A 22 -21.015 -4.570 12.574 1.00 0.00 H new ATOM 0 HA SER A 22 -19.323 -2.240 12.821 1.00 0.00 H new ATOM 0 HB2 SER A 22 -20.945 -2.075 14.945 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.497 -1.665 13.333 1.00 0.00 H new ATOM 0 HG SER A 22 -22.944 -3.121 14.412 1.00 0.00 H new ATOM 312 N GLY A 23 -18.850 -4.824 14.679 1.00 0.00 N ATOM 313 CA GLY A 23 -18.011 -5.385 15.722 1.00 0.00 C ATOM 314 C GLY A 23 -16.539 -5.346 15.365 1.00 0.00 C ATOM 315 O GLY A 23 -16.169 -4.907 14.276 1.00 0.00 O ATOM 0 H GLY A 23 -19.363 -5.511 14.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.172 -4.834 16.649 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.309 -6.417 15.908 1.00 0.00 H new ATOM 319 N ARG A 24 -15.696 -5.802 16.285 1.00 0.00 N ATOM 320 CA ARG A 24 -14.255 -5.814 16.064 1.00 0.00 C ATOM 321 C ARG A 24 -13.907 -6.589 14.796 1.00 0.00 C ATOM 322 O ARG A 24 -12.985 -6.224 14.067 1.00 0.00 O ATOM 323 CB ARG A 24 -13.538 -6.433 17.265 1.00 0.00 C ATOM 324 CG ARG A 24 -13.844 -7.908 17.464 1.00 0.00 C ATOM 325 CD ARG A 24 -13.798 -8.293 18.934 1.00 0.00 C ATOM 326 NE ARG A 24 -13.133 -9.576 19.144 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.716 -10.003 20.331 1.00 0.00 C ATOM 328 NH1 ARG A 24 -12.896 -9.253 21.409 1.00 0.00 N ATOM 329 NH2 ARG A 24 -12.120 -11.183 20.441 1.00 0.00 N ATOM 0 H ARG A 24 -15.986 -6.168 17.192 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.922 -4.783 15.943 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.463 -6.308 17.139 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.819 -5.888 18.166 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.830 -8.134 17.058 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.125 -8.508 16.907 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.276 -7.518 19.495 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.813 -8.342 19.328 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.980 -10.178 18.335 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.356 -8.346 21.328 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.575 -9.583 22.319 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.981 -11.763 19.614 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.800 -11.510 21.353 1.00 0.00 H new ATOM 343 N ASN A 25 -14.651 -7.660 14.539 1.00 0.00 N ATOM 344 CA ASN A 25 -14.420 -8.486 13.360 1.00 0.00 C ATOM 345 C ASN A 25 -14.416 -7.637 12.093 1.00 0.00 C ATOM 346 O ASN A 25 -13.551 -7.792 11.231 1.00 0.00 O ATOM 347 CB ASN A 25 -15.491 -9.573 13.256 1.00 0.00 C ATOM 348 CG ASN A 25 -15.093 -10.849 13.972 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.801 -11.864 13.340 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.078 -10.802 15.300 1.00 0.00 N ATOM 0 H ASN A 25 -15.419 -7.976 15.131 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.442 -8.957 13.463 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.425 -9.200 13.677 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.680 -9.793 12.205 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.817 -11.629 15.837 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -15.328 -9.939 15.783 1.00 0.00 H new ATOM 357 N GLY A 26 -15.390 -6.738 11.986 1.00 0.00 N ATOM 358 CA GLY A 26 -15.480 -5.877 10.822 1.00 0.00 C ATOM 359 C GLY A 26 -14.338 -4.883 10.745 1.00 0.00 C ATOM 360 O GLY A 26 -13.702 -4.736 9.701 1.00 0.00 O ATOM 0 H GLY A 26 -16.118 -6.591 12.685 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.485 -6.490 9.921 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.426 -5.337 10.846 1.00 0.00 H new ATOM 364 N VAL A 27 -14.078 -4.197 11.854 1.00 0.00 N ATOM 365 CA VAL A 27 -13.005 -3.211 11.908 1.00 0.00 C ATOM 366 C VAL A 27 -11.660 -3.843 11.569 1.00 0.00 C ATOM 367 O VAL A 27 -10.891 -3.305 10.772 1.00 0.00 O ATOM 368 CB VAL A 27 -12.916 -2.554 13.298 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.926 -1.400 13.282 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.289 -2.084 13.754 1.00 0.00 C ATOM 0 H VAL A 27 -14.595 -4.306 12.726 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.240 -2.446 11.168 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.557 -3.298 14.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.877 -0.949 14.273 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.940 -1.771 13.003 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.251 -0.652 12.558 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.207 -1.622 14.738 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.679 -1.356 13.043 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.966 -2.937 13.808 1.00 0.00 H new ATOM 380 N LYS A 28 -11.380 -4.989 12.181 1.00 0.00 N ATOM 381 CA LYS A 28 -10.128 -5.698 11.944 1.00 0.00 C ATOM 382 C LYS A 28 -10.039 -6.176 10.498 1.00 0.00 C ATOM 383 O LYS A 28 -8.946 -6.349 9.957 1.00 0.00 O ATOM 384 CB LYS A 28 -10.006 -6.891 12.895 1.00 0.00 C ATOM 385 CG LYS A 28 -9.842 -6.493 14.351 1.00 0.00 C ATOM 386 CD LYS A 28 -10.398 -7.555 15.286 1.00 0.00 C ATOM 387 CE LYS A 28 -9.522 -8.798 15.301 1.00 0.00 C ATOM 388 NZ LYS A 28 -9.961 -9.772 16.338 1.00 0.00 N ATOM 0 H LYS A 28 -12.004 -5.447 12.845 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.306 -5.006 12.131 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.893 -7.516 12.796 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.152 -7.499 12.595 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.786 -6.332 14.568 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.352 -5.546 14.530 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.473 -7.150 16.295 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.407 -7.824 14.974 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.550 -9.274 14.321 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.487 -8.511 15.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.339 -10.605 16.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.911 -9.326 17.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.940 -10.066 16.146 1.00 0.00 H new ATOM 402 N LEU A 29 -11.194 -6.386 9.876 1.00 0.00 N ATOM 403 CA LEU A 29 -11.246 -6.842 8.492 1.00 0.00 C ATOM 404 C LEU A 29 -10.857 -5.721 7.534 1.00 0.00 C ATOM 405 O LEU A 29 -10.050 -5.919 6.625 1.00 0.00 O ATOM 406 CB LEU A 29 -12.648 -7.353 8.155 1.00 0.00 C ATOM 407 CG LEU A 29 -12.939 -8.808 8.524 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.435 -9.079 8.488 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.201 -9.754 7.586 1.00 0.00 C ATOM 0 H LEU A 29 -12.107 -6.248 10.309 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.531 -7.657 8.377 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.376 -6.718 8.661 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.809 -7.232 7.084 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.583 -8.983 9.539 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.623 -10.119 8.753 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.940 -8.426 9.200 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.816 -8.886 7.485 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.420 -10.785 7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.526 -9.577 6.561 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.128 -9.578 7.662 1.00 0.00 H new ATOM 421 N ARG A 30 -11.434 -4.542 7.745 1.00 0.00 N ATOM 422 CA ARG A 30 -11.147 -3.389 6.901 1.00 0.00 C ATOM 423 C ARG A 30 -9.704 -2.928 7.083 1.00 0.00 C ATOM 424 O ARG A 30 -9.171 -2.184 6.260 1.00 0.00 O ATOM 425 CB ARG A 30 -12.105 -2.242 7.225 1.00 0.00 C ATOM 426 CG ARG A 30 -13.559 -2.553 6.906 1.00 0.00 C ATOM 427 CD ARG A 30 -14.259 -1.358 6.279 1.00 0.00 C ATOM 428 NE ARG A 30 -15.287 -0.803 7.156 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.289 -0.044 6.726 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.397 0.249 5.437 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.185 0.423 7.586 1.00 0.00 N ATOM 0 H ARG A 30 -12.103 -4.361 8.493 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.287 -3.687 5.862 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.019 -1.996 8.283 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.801 -1.357 6.666 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.610 -3.404 6.226 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.079 -2.843 7.819 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.524 -0.587 6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.712 -1.658 5.334 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.232 -1.010 8.153 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.710 -0.109 4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.167 0.832 5.109 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.105 0.199 8.578 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.954 1.006 7.255 1.00 0.00 H new ATOM 445 N ALA A 31 -9.078 -3.374 8.167 1.00 0.00 N ATOM 446 CA ALA A 31 -7.697 -3.009 8.456 1.00 0.00 C ATOM 447 C ALA A 31 -6.723 -3.990 7.812 1.00 0.00 C ATOM 448 O ALA A 31 -5.842 -3.594 7.050 1.00 0.00 O ATOM 449 CB ALA A 31 -7.471 -2.948 9.959 1.00 0.00 C ATOM 0 H ALA A 31 -9.506 -3.989 8.860 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.512 -2.022 8.031 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.435 -2.674 10.160 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.135 -2.203 10.397 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.681 -3.923 10.398 1.00 0.00 H new ATOM 455 N ASN A 32 -6.888 -5.271 8.124 1.00 0.00 N ATOM 456 CA ASN A 32 -6.022 -6.309 7.576 1.00 0.00 C ATOM 457 C ASN A 32 -6.408 -6.635 6.136 1.00 0.00 C ATOM 458 O ASN A 32 -5.694 -7.357 5.439 1.00 0.00 O ATOM 459 CB ASN A 32 -6.098 -7.572 8.435 1.00 0.00 C ATOM 460 CG ASN A 32 -5.710 -7.314 9.878 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.629 -6.795 10.159 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.593 -7.675 10.802 1.00 0.00 N ATOM 0 H ASN A 32 -7.613 -5.615 8.753 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.998 -5.935 7.583 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.112 -7.971 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.441 -8.334 8.015 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.388 -7.525 11.790 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.477 -8.102 10.524 1.00 0.00 H new ATOM 469 N CYS A 33 -7.542 -6.100 5.698 1.00 0.00 N ATOM 470 CA CYS A 33 -8.025 -6.333 4.342 1.00 0.00 C ATOM 471 C CYS A 33 -8.630 -5.062 3.754 1.00 0.00 C ATOM 472 O CYS A 33 -9.806 -5.032 3.388 1.00 0.00 O ATOM 473 CB CYS A 33 -9.063 -7.457 4.334 1.00 0.00 C ATOM 474 SG CYS A 33 -8.666 -8.844 5.446 1.00 0.00 S ATOM 0 H CYS A 33 -8.145 -5.501 6.263 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.175 -6.628 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.032 -7.045 4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.163 -7.837 3.317 1.00 0.00 H new ATOM 479 N LYS A 34 -7.819 -4.013 3.665 1.00 0.00 N ATOM 480 CA LYS A 34 -8.272 -2.739 3.120 1.00 0.00 C ATOM 481 C LYS A 34 -8.720 -2.895 1.670 1.00 0.00 C ATOM 482 O LYS A 34 -9.445 -2.054 1.139 1.00 0.00 O ATOM 483 CB LYS A 34 -7.156 -1.696 3.211 1.00 0.00 C ATOM 484 CG LYS A 34 -6.471 -1.655 4.565 1.00 0.00 C ATOM 485 CD LYS A 34 -6.229 -0.227 5.025 1.00 0.00 C ATOM 486 CE LYS A 34 -4.757 0.145 4.940 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.565 1.555 4.503 1.00 0.00 N ATOM 0 H LYS A 34 -6.844 -4.020 3.964 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.124 -2.403 3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.411 -1.905 2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.571 -0.712 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.085 -2.176 5.300 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.521 -2.186 4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.814 0.458 4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.576 -0.111 6.052 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.289 -0.000 5.914 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.253 -0.523 4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.548 1.769 4.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.989 1.688 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.023 2.195 5.183 1.00 0.00 H new ATOM 501 N LYS A 35 -8.283 -3.978 1.035 1.00 0.00 N ATOM 502 CA LYS A 35 -8.641 -4.247 -0.353 1.00 0.00 C ATOM 503 C LYS A 35 -9.890 -5.119 -0.434 1.00 0.00 C ATOM 504 O LYS A 35 -10.883 -4.743 -1.056 1.00 0.00 O ATOM 505 CB LYS A 35 -7.479 -4.933 -1.076 1.00 0.00 C ATOM 506 CG LYS A 35 -7.588 -4.877 -2.590 1.00 0.00 C ATOM 507 CD LYS A 35 -7.353 -3.471 -3.115 1.00 0.00 C ATOM 508 CE LYS A 35 -8.450 -3.045 -4.079 1.00 0.00 C ATOM 509 NZ LYS A 35 -7.913 -2.232 -5.206 1.00 0.00 N ATOM 0 H LYS A 35 -7.681 -4.683 1.459 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.853 -3.295 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.544 -4.464 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.431 -5.976 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.861 -5.558 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.576 -5.221 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.310 -2.772 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.387 -3.426 -3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.949 -3.929 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.202 -2.468 -3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.691 -1.961 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.459 -1.375 -4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.214 -2.791 -5.735 1.00 0.00 H new ATOM 523 N THR A 36 -9.833 -6.286 0.200 1.00 0.00 N ATOM 524 CA THR A 36 -10.960 -7.211 0.200 1.00 0.00 C ATOM 525 C THR A 36 -12.256 -6.499 0.569 1.00 0.00 C ATOM 526 O THR A 36 -13.277 -6.658 -0.102 1.00 0.00 O ATOM 527 CB THR A 36 -10.730 -8.376 1.181 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.477 -9.011 0.903 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.854 -9.396 1.083 1.00 0.00 C ATOM 0 H THR A 36 -9.019 -6.613 0.720 1.00 0.00 H new ATOM 0 HA THR A 36 -11.043 -7.608 -0.812 1.00 0.00 H new ATOM 0 HB THR A 36 -10.715 -7.972 2.193 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.747 -8.376 1.059 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.670 -10.209 1.785 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.803 -8.916 1.324 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.896 -9.794 0.069 1.00 0.00 H new ATOM 537 N CYS A 37 -12.210 -5.712 1.639 1.00 0.00 N ATOM 538 CA CYS A 37 -13.380 -4.974 2.097 1.00 0.00 C ATOM 539 C CYS A 37 -13.732 -3.853 1.124 1.00 0.00 C ATOM 540 O CYS A 37 -14.893 -3.463 1.003 1.00 0.00 O ATOM 541 CB CYS A 37 -13.131 -4.395 3.491 1.00 0.00 C ATOM 542 SG CYS A 37 -12.871 -5.653 4.783 1.00 0.00 S ATOM 0 H CYS A 37 -11.374 -5.569 2.205 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.220 -5.667 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.258 -3.744 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.980 -3.772 3.771 1.00 0.00 H new ATOM 547 N GLY A 38 -12.721 -3.338 0.432 1.00 0.00 N ATOM 548 CA GLY A 38 -12.943 -2.267 -0.522 1.00 0.00 C ATOM 549 C GLY A 38 -13.006 -0.905 0.140 1.00 0.00 C ATOM 550 O GLY A 38 -14.088 -0.409 0.455 1.00 0.00 O ATOM 0 H GLY A 38 -11.751 -3.643 0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.142 -2.271 -1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.874 -2.450 -1.059 1.00 0.00 H new ATOM 554 N LEU A 39 -11.843 -0.299 0.354 1.00 0.00 N ATOM 555 CA LEU A 39 -11.769 1.014 0.986 1.00 0.00 C ATOM 556 C LEU A 39 -10.996 1.996 0.111 1.00 0.00 C ATOM 557 O LEU A 39 -10.864 3.173 0.448 1.00 0.00 O ATOM 558 CB LEU A 39 -11.105 0.904 2.359 1.00 0.00 C ATOM 559 CG LEU A 39 -11.887 0.133 3.423 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.939 -0.646 4.322 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.746 1.083 4.247 1.00 0.00 C ATOM 0 H LEU A 39 -10.939 -0.696 0.099 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.785 1.389 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.133 0.426 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.919 1.911 2.732 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.544 -0.577 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.513 -1.188 5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.367 -1.354 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.256 0.045 4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.295 0.517 4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.108 1.816 4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.451 1.596 3.593 1.00 0.00 H new ATOM 573 N CYS A 40 -10.489 1.505 -1.015 1.00 0.00 N ATOM 574 CA CYS A 40 -9.731 2.338 -1.940 1.00 0.00 C ATOM 575 C CYS A 40 -10.651 3.301 -2.684 1.00 0.00 C ATOM 576 O CYS A 40 -10.320 4.472 -2.872 1.00 0.00 O ATOM 577 CB CYS A 40 -8.971 1.465 -2.940 1.00 0.00 C ATOM 578 SG CYS A 40 -8.150 0.021 -2.193 1.00 0.00 S ATOM 0 H CYS A 40 -10.590 0.533 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.015 2.922 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.666 1.119 -3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.221 2.076 -3.443 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.216 -0.407 -2.989 1.00 0.00 H new