USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 493 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 2 LYS NZ :NH3+ -156:sc= 1.22 (180deg=-0.033) USER MOD Set 1.2: A 57 ASN : amide:sc= 0.772 K(o=2,f=-8.2!) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.0278 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0405 K(o=-0.04,f=-0.86) USER MOD Single : A 5 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.94) USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= 1.26 (180deg=0.756) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.22) USER MOD Single : A 19 ASN : amide:sc= 0.108 X(o=0.11,f=-0.18) USER MOD Single : A 22 TYR OH : rot -102:sc= 0.333 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -169:sc= 0 (180deg=-0.237) USER MOD Single : A 25 THR OG1 : rot 140:sc= -0.0115 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00704) USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.01) USER MOD Single : A 45 SER OG : rot 180:sc= 0.923 USER MOD Single : A 46 SER OG : rot -44:sc= 0.946 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 80:sc= 0.688 USER MOD Single : A 52 MET CE :methyl -134:sc= 0 (180deg=-0.00976) USER MOD Single : A 55 ASN : amide:sc= -0.259 X(o=-0.26,f=-0.6) USER MOD Single : A 56 THR OG1 : rot 34:sc= -0.251 USER MOD Single : A 58 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0274) USER MOD Single : A 60 ASN :FLIP amide:sc= -2.99! C(o=-4!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.476 -4.680 -4.039 1.00 1.15 N ATOM 2 CA LEU A 1 -11.011 -4.615 -3.891 1.00 0.91 C ATOM 3 C LEU A 1 -10.640 -5.312 -2.591 1.00 0.92 C ATOM 4 O LEU A 1 -11.294 -5.052 -1.585 1.00 0.95 O ATOM 5 CB LEU A 1 -10.547 -3.152 -3.863 1.00 0.67 C ATOM 6 CG LEU A 1 -9.078 -2.956 -3.448 1.00 0.60 C ATOM 7 CD1 LEU A 1 -8.123 -3.534 -4.500 1.00 0.86 C ATOM 8 CD2 LEU A 1 -8.837 -1.449 -3.290 1.00 0.64 C ATOM 0 H1 LEU A 1 -12.839 -3.746 -4.318 1.00 1.15 H new ATOM 0 H2 LEU A 1 -12.720 -5.379 -4.770 1.00 1.15 H new ATOM 0 H3 LEU A 1 -12.904 -4.961 -3.134 1.00 1.15 H new ATOM 0 HA LEU A 1 -10.523 -5.106 -4.733 1.00 0.91 H new ATOM 0 HB2 LEU A 1 -10.693 -2.719 -4.853 1.00 0.67 H new ATOM 0 HB3 LEU A 1 -11.183 -2.595 -3.175 1.00 0.67 H new ATOM 0 HG LEU A 1 -8.886 -3.481 -2.512 1.00 0.60 H new ATOM 0 HD11 LEU A 1 -7.093 -3.381 -4.179 1.00 0.86 H new ATOM 0 HD12 LEU A 1 -8.312 -4.601 -4.616 1.00 0.86 H new ATOM 0 HD13 LEU A 1 -8.285 -3.031 -5.454 1.00 0.86 H new ATOM 0 HD21 LEU A 1 -7.802 -1.275 -2.995 1.00 0.64 H new ATOM 0 HD22 LEU A 1 -9.034 -0.948 -4.238 1.00 0.64 H new ATOM 0 HD23 LEU A 1 -9.504 -1.052 -2.524 1.00 0.64 H new ATOM 20 N LYS A 2 -9.638 -6.194 -2.615 1.00 0.96 N ATOM 21 CA LYS A 2 -9.073 -6.791 -1.416 1.00 1.02 C ATOM 22 C LYS A 2 -7.560 -6.747 -1.540 1.00 0.99 C ATOM 23 O LYS A 2 -7.043 -6.775 -2.657 1.00 0.91 O ATOM 24 CB LYS A 2 -9.540 -8.242 -1.264 1.00 1.19 C ATOM 25 CG LYS A 2 -11.061 -8.346 -1.399 1.00 1.24 C ATOM 26 CD LYS A 2 -11.571 -9.731 -0.984 1.00 1.27 C ATOM 27 CE LYS A 2 -11.005 -10.875 -1.841 1.00 2.06 C ATOM 28 NZ LYS A 2 -11.299 -10.709 -3.281 1.00 3.51 N ATOM 0 H LYS A 2 -9.197 -6.513 -3.478 1.00 0.96 H new ATOM 0 HA LYS A 2 -9.403 -6.238 -0.537 1.00 1.02 H new ATOM 0 HB2 LYS A 2 -9.061 -8.863 -2.021 1.00 1.19 H new ATOM 0 HB3 LYS A 2 -9.230 -8.628 -0.293 1.00 1.19 H new ATOM 0 HG2 LYS A 2 -11.535 -7.583 -0.781 1.00 1.24 H new ATOM 0 HG3 LYS A 2 -11.350 -8.145 -2.431 1.00 1.24 H new ATOM 0 HD2 LYS A 2 -11.312 -9.907 0.060 1.00 1.27 H new ATOM 0 HD3 LYS A 2 -12.659 -9.743 -1.049 1.00 1.27 H new ATOM 0 HE2 LYS A 2 -9.926 -10.930 -1.699 1.00 2.06 H new ATOM 0 HE3 LYS A 2 -11.421 -11.822 -1.496 1.00 2.06 H new ATOM 0 HZ1 LYS A 2 -11.276 -11.637 -3.749 1.00 3.51 H new ATOM 0 HZ2 LYS A 2 -12.242 -10.286 -3.396 1.00 3.51 H new ATOM 0 HZ3 LYS A 2 -10.586 -10.087 -3.712 1.00 3.51 H new ATOM 42 N CYS A 3 -6.864 -6.695 -0.406 1.00 1.17 N ATOM 43 CA CYS A 3 -5.425 -6.486 -0.361 1.00 1.13 C ATOM 44 C CYS A 3 -4.861 -7.220 0.844 1.00 1.06 C ATOM 45 O CYS A 3 -5.623 -7.750 1.661 1.00 1.27 O ATOM 46 CB CYS A 3 -5.132 -4.988 -0.281 1.00 1.19 C ATOM 47 SG CYS A 3 -5.470 -4.114 -1.835 1.00 1.66 S ATOM 0 H CYS A 3 -7.291 -6.798 0.515 1.00 1.17 H new ATOM 0 HA CYS A 3 -4.953 -6.877 -1.262 1.00 1.13 H new ATOM 0 HB2 CYS A 3 -5.733 -4.548 0.515 1.00 1.19 H new ATOM 0 HB3 CYS A 3 -4.087 -4.842 -0.009 1.00 1.19 H new ATOM 52 N ASN A 4 -3.531 -7.286 0.933 1.00 0.93 N ATOM 53 CA ASN A 4 -2.855 -7.858 2.092 1.00 0.90 C ATOM 54 C ASN A 4 -2.873 -6.842 3.232 1.00 1.00 C ATOM 55 O ASN A 4 -3.376 -5.732 3.067 1.00 1.45 O ATOM 56 CB ASN A 4 -1.409 -8.226 1.741 1.00 1.08 C ATOM 57 CG ASN A 4 -1.340 -9.093 0.493 1.00 1.24 C ATOM 58 OD1 ASN A 4 -1.560 -10.300 0.551 1.00 1.91 O ATOM 59 ND2 ASN A 4 -1.089 -8.469 -0.653 1.00 1.17 N ATOM 0 H ASN A 4 -2.899 -6.946 0.208 1.00 0.93 H new ATOM 0 HA ASN A 4 -3.375 -8.765 2.400 1.00 0.90 H new ATOM 0 HB2 ASN A 4 -0.829 -7.316 1.586 1.00 1.08 H new ATOM 0 HB3 ASN A 4 -0.954 -8.755 2.578 1.00 1.08 H new ATOM 0 HD21 ASN A 4 -1.074 -8.994 -1.527 1.00 1.17 H new ATOM 0 HD22 ASN A 4 -0.911 -7.465 -0.659 1.00 1.17 H new ATOM 66 N GLN A 5 -2.289 -7.199 4.380 1.00 0.98 N ATOM 67 CA GLN A 5 -1.795 -6.210 5.329 1.00 1.09 C ATOM 68 C GLN A 5 -0.409 -6.642 5.789 1.00 1.28 C ATOM 69 O GLN A 5 -0.148 -7.835 5.910 1.00 1.96 O ATOM 70 CB GLN A 5 -2.735 -6.028 6.515 1.00 1.67 C ATOM 71 CG GLN A 5 -4.161 -5.738 6.037 1.00 2.28 C ATOM 72 CD GLN A 5 -5.097 -5.425 7.192 1.00 3.59 C ATOM 73 OE1 GLN A 5 -4.958 -5.969 8.282 1.00 4.30 O ATOM 74 NE2 GLN A 5 -6.075 -4.558 6.957 1.00 4.65 N ATOM 0 H GLN A 5 -2.149 -8.167 4.670 1.00 0.98 H new ATOM 0 HA GLN A 5 -1.742 -5.240 4.835 1.00 1.09 H new ATOM 0 HB2 GLN A 5 -2.729 -6.927 7.132 1.00 1.67 H new ATOM 0 HB3 GLN A 5 -2.383 -5.209 7.142 1.00 1.67 H new ATOM 0 HG2 GLN A 5 -4.147 -4.897 5.344 1.00 2.28 H new ATOM 0 HG3 GLN A 5 -4.541 -6.599 5.486 1.00 2.28 H new ATOM 0 HE21 GLN A 5 -6.162 -4.124 6.038 1.00 4.65 H new ATOM 0 HE22 GLN A 5 -6.740 -4.326 7.695 1.00 4.65 H new ATOM 83 N LEU A 6 0.468 -5.661 6.001 1.00 1.24 N ATOM 84 CA LEU A 6 1.917 -5.832 6.008 1.00 1.41 C ATOM 85 C LEU A 6 2.377 -6.819 4.924 1.00 1.59 C ATOM 86 O LEU A 6 1.813 -6.843 3.831 1.00 2.16 O ATOM 87 CB LEU A 6 2.411 -6.177 7.421 1.00 1.85 C ATOM 88 CG LEU A 6 1.924 -5.183 8.484 1.00 1.81 C ATOM 89 CD1 LEU A 6 2.483 -5.614 9.843 1.00 2.49 C ATOM 90 CD2 LEU A 6 2.372 -3.751 8.161 1.00 1.71 C ATOM 0 H LEU A 6 0.180 -4.699 6.177 1.00 1.24 H new ATOM 0 HA LEU A 6 2.387 -4.885 5.743 1.00 1.41 H new ATOM 0 HB2 LEU A 6 2.071 -7.178 7.685 1.00 1.85 H new ATOM 0 HB3 LEU A 6 3.501 -6.199 7.424 1.00 1.85 H new ATOM 0 HG LEU A 6 0.834 -5.187 8.502 1.00 1.81 H new ATOM 0 HD11 LEU A 6 2.147 -4.918 10.612 1.00 2.49 H new ATOM 0 HD12 LEU A 6 2.128 -6.617 10.081 1.00 2.49 H new ATOM 0 HD13 LEU A 6 3.572 -5.614 9.805 1.00 2.49 H new ATOM 0 HD21 LEU A 6 2.010 -3.073 8.934 1.00 1.71 H new ATOM 0 HD22 LEU A 6 3.461 -3.710 8.123 1.00 1.71 H new ATOM 0 HD23 LEU A 6 1.964 -3.451 7.196 1.00 1.71 H new ATOM 102 N ILE A 7 3.422 -7.600 5.211 1.00 1.77 N ATOM 103 CA ILE A 7 3.966 -8.595 4.302 1.00 2.40 C ATOM 104 C ILE A 7 3.006 -9.753 3.993 1.00 2.62 C ATOM 105 O ILE A 7 2.782 -10.067 2.825 1.00 3.09 O ATOM 106 CB ILE A 7 5.383 -9.024 4.750 1.00 2.79 C ATOM 107 CG1 ILE A 7 6.409 -7.939 4.386 1.00 3.41 C ATOM 108 CG2 ILE A 7 5.793 -10.382 4.161 1.00 3.66 C ATOM 109 CD1 ILE A 7 7.624 -7.986 5.319 1.00 3.29 C ATOM 0 H ILE A 7 3.918 -7.552 6.101 1.00 1.77 H new ATOM 0 HA ILE A 7 4.080 -8.121 3.327 1.00 2.40 H new ATOM 0 HB ILE A 7 5.361 -9.142 5.833 1.00 2.79 H new ATOM 0 HG12 ILE A 7 6.734 -8.075 3.355 1.00 3.41 H new ATOM 0 HG13 ILE A 7 5.940 -6.957 4.446 1.00 3.41 H new ATOM 0 HG21 ILE A 7 6.795 -10.640 4.504 1.00 3.66 H new ATOM 0 HG22 ILE A 7 5.089 -11.148 4.488 1.00 3.66 H new ATOM 0 HG23 ILE A 7 5.786 -10.324 3.073 1.00 3.66 H new ATOM 0 HD11 ILE A 7 8.331 -7.206 5.035 1.00 3.29 H new ATOM 0 HD12 ILE A 7 7.300 -7.825 6.347 1.00 3.29 H new ATOM 0 HD13 ILE A 7 8.107 -8.960 5.239 1.00 3.29 H new ATOM 121 N PRO A 8 2.494 -10.440 5.017 1.00 2.47 N ATOM 122 CA PRO A 8 1.790 -11.688 4.858 1.00 2.79 C ATOM 123 C PRO A 8 0.353 -11.467 4.374 1.00 2.38 C ATOM 124 O PRO A 8 -0.232 -10.399 4.560 1.00 1.93 O ATOM 125 CB PRO A 8 1.821 -12.352 6.238 1.00 2.99 C ATOM 126 CG PRO A 8 2.092 -11.222 7.236 1.00 2.63 C ATOM 127 CD PRO A 8 2.634 -10.068 6.398 1.00 2.24 C ATOM 0 HA PRO A 8 2.258 -12.316 4.100 1.00 2.79 H new ATOM 0 HB2 PRO A 8 0.875 -12.848 6.455 1.00 2.99 H new ATOM 0 HB3 PRO A 8 2.599 -13.114 6.288 1.00 2.99 H new ATOM 0 HG2 PRO A 8 1.181 -10.934 7.761 1.00 2.63 H new ATOM 0 HG3 PRO A 8 2.812 -11.530 7.994 1.00 2.63 H new ATOM 0 HD2 PRO A 8 2.084 -9.150 6.606 1.00 2.24 H new ATOM 0 HD3 PRO A 8 3.679 -9.875 6.640 1.00 2.24 H new ATOM 135 N PRO A 9 -0.264 -12.506 3.799 1.00 2.62 N ATOM 136 CA PRO A 9 -1.685 -12.499 3.533 1.00 2.17 C ATOM 137 C PRO A 9 -2.445 -12.597 4.864 1.00 1.77 C ATOM 138 O PRO A 9 -2.845 -13.685 5.266 1.00 2.51 O ATOM 139 CB PRO A 9 -1.930 -13.691 2.599 1.00 2.69 C ATOM 140 CG PRO A 9 -0.725 -14.621 2.781 1.00 3.42 C ATOM 141 CD PRO A 9 0.355 -13.775 3.455 1.00 3.43 C ATOM 0 HA PRO A 9 -2.040 -11.585 3.056 1.00 2.17 H new ATOM 0 HB2 PRO A 9 -2.859 -14.201 2.852 1.00 2.69 H new ATOM 0 HB3 PRO A 9 -2.018 -13.364 1.563 1.00 2.69 H new ATOM 0 HG2 PRO A 9 -0.986 -15.484 3.394 1.00 3.42 H new ATOM 0 HG3 PRO A 9 -0.379 -15.005 1.821 1.00 3.42 H new ATOM 0 HD2 PRO A 9 0.737 -14.273 4.346 1.00 3.43 H new ATOM 0 HD3 PRO A 9 1.202 -13.624 2.786 1.00 3.43 H new ATOM 149 N PHE A 10 -2.636 -11.464 5.554 1.00 1.45 N ATOM 150 CA PHE A 10 -3.440 -11.355 6.785 1.00 1.51 C ATOM 151 C PHE A 10 -4.817 -10.768 6.501 1.00 1.59 C ATOM 152 O PHE A 10 -5.848 -11.307 6.898 1.00 3.13 O ATOM 153 CB PHE A 10 -2.705 -10.484 7.810 1.00 1.95 C ATOM 154 CG PHE A 10 -1.683 -11.218 8.650 1.00 2.22 C ATOM 155 CD1 PHE A 10 -1.189 -12.482 8.268 1.00 3.42 C ATOM 156 CD2 PHE A 10 -1.289 -10.663 9.881 1.00 2.67 C ATOM 157 CE1 PHE A 10 -0.283 -13.166 9.088 1.00 4.10 C ATOM 158 CE2 PHE A 10 -0.383 -11.351 10.704 1.00 3.20 C ATOM 159 CZ PHE A 10 0.135 -12.593 10.298 1.00 3.61 C ATOM 0 H PHE A 10 -2.227 -10.575 5.267 1.00 1.45 H new ATOM 0 HA PHE A 10 -3.578 -12.359 7.187 1.00 1.51 H new ATOM 0 HB2 PHE A 10 -2.205 -9.671 7.283 1.00 1.95 H new ATOM 0 HB3 PHE A 10 -3.441 -10.029 8.473 1.00 1.95 H new ATOM 0 HD1 PHE A 10 -1.511 -12.925 7.337 1.00 3.42 H new ATOM 0 HD2 PHE A 10 -1.684 -9.707 10.193 1.00 2.67 H new ATOM 0 HE1 PHE A 10 0.093 -14.133 8.789 1.00 4.10 H new ATOM 0 HE2 PHE A 10 -0.084 -10.925 11.650 1.00 3.20 H new ATOM 0 HZ PHE A 10 0.855 -13.106 10.918 1.00 3.61 H new ATOM 169 N TRP A 11 -4.789 -9.629 5.831 1.00 1.25 N ATOM 170 CA TRP A 11 -5.495 -9.341 4.604 1.00 1.00 C ATOM 171 C TRP A 11 -6.911 -8.920 4.935 1.00 1.16 C ATOM 172 O TRP A 11 -7.447 -9.298 5.974 1.00 1.59 O ATOM 173 CB TRP A 11 -5.394 -10.507 3.605 1.00 1.50 C ATOM 174 CG TRP A 11 -6.288 -11.676 3.881 1.00 1.60 C ATOM 175 CD1 TRP A 11 -6.025 -12.854 4.480 1.00 1.94 C ATOM 176 CD2 TRP A 11 -7.719 -11.708 3.559 1.00 1.38 C ATOM 177 NE1 TRP A 11 -7.198 -13.562 4.636 1.00 1.96 N ATOM 178 CE2 TRP A 11 -8.279 -12.901 4.092 1.00 1.60 C ATOM 179 CE3 TRP A 11 -8.607 -10.834 2.880 1.00 1.32 C ATOM 180 CZ2 TRP A 11 -9.648 -13.195 3.997 1.00 1.60 C ATOM 181 CZ3 TRP A 11 -9.988 -11.100 2.808 1.00 1.42 C ATOM 182 CH2 TRP A 11 -10.507 -12.287 3.355 1.00 1.47 C ATOM 0 H TRP A 11 -4.237 -8.834 6.153 1.00 1.25 H new ATOM 0 HA TRP A 11 -5.025 -8.504 4.088 1.00 1.00 H new ATOM 0 HB2 TRP A 11 -5.619 -10.128 2.608 1.00 1.50 H new ATOM 0 HB3 TRP A 11 -4.362 -10.858 3.587 1.00 1.50 H new ATOM 0 HD1 TRP A 11 -5.047 -13.191 4.790 1.00 1.94 H new ATOM 0 HE1 TRP A 11 -7.259 -14.469 5.100 1.00 1.96 H new ATOM 0 HE3 TRP A 11 -8.215 -9.945 2.408 1.00 1.32 H new ATOM 0 HZ2 TRP A 11 -10.038 -14.112 4.414 1.00 1.60 H new ATOM 0 HZ3 TRP A 11 -10.650 -10.391 2.332 1.00 1.42 H new ATOM 0 HH2 TRP A 11 -11.563 -12.500 3.282 1.00 1.47 H new ATOM 192 N LYS A 12 -7.514 -8.094 4.091 1.00 1.14 N ATOM 193 CA LYS A 12 -8.837 -7.574 4.373 1.00 1.44 C ATOM 194 C LYS A 12 -9.352 -6.794 3.173 1.00 1.11 C ATOM 195 O LYS A 12 -8.631 -6.569 2.196 1.00 1.17 O ATOM 196 CB LYS A 12 -8.808 -6.734 5.670 1.00 1.96 C ATOM 197 CG LYS A 12 -9.585 -7.426 6.803 1.00 3.35 C ATOM 198 CD LYS A 12 -9.077 -7.023 8.198 1.00 3.80 C ATOM 199 CE LYS A 12 -7.762 -7.714 8.614 1.00 4.74 C ATOM 200 NZ LYS A 12 -7.848 -9.190 8.594 1.00 6.08 N ATOM 0 H LYS A 12 -7.108 -7.774 3.212 1.00 1.14 H new ATOM 0 HA LYS A 12 -9.534 -8.394 4.543 1.00 1.44 H new ATOM 0 HB2 LYS A 12 -7.775 -6.575 5.979 1.00 1.96 H new ATOM 0 HB3 LYS A 12 -9.239 -5.751 5.479 1.00 1.96 H new ATOM 0 HG2 LYS A 12 -10.643 -7.176 6.719 1.00 3.35 H new ATOM 0 HG3 LYS A 12 -9.503 -8.507 6.688 1.00 3.35 H new ATOM 0 HD2 LYS A 12 -8.931 -5.943 8.221 1.00 3.80 H new ATOM 0 HD3 LYS A 12 -9.846 -7.256 8.934 1.00 3.80 H new ATOM 0 HE2 LYS A 12 -6.963 -7.394 7.945 1.00 4.74 H new ATOM 0 HE3 LYS A 12 -7.488 -7.386 9.617 1.00 4.74 H new ATOM 0 HZ1 LYS A 12 -7.102 -9.589 9.198 1.00 6.08 H new ATOM 0 HZ2 LYS A 12 -8.779 -9.488 8.950 1.00 6.08 H new ATOM 0 HZ3 LYS A 12 -7.724 -9.532 7.620 1.00 6.08 H new ATOM 214 N THR A 13 -10.627 -6.425 3.257 1.00 0.96 N ATOM 215 CA THR A 13 -11.296 -5.584 2.289 1.00 0.81 C ATOM 216 C THR A 13 -11.054 -4.123 2.661 1.00 0.78 C ATOM 217 O THR A 13 -11.050 -3.772 3.840 1.00 0.97 O ATOM 218 CB THR A 13 -12.787 -5.941 2.283 1.00 1.03 C ATOM 219 OG1 THR A 13 -12.915 -7.349 2.307 1.00 1.13 O ATOM 220 CG2 THR A 13 -13.474 -5.418 1.024 1.00 1.17 C ATOM 0 H THR A 13 -11.234 -6.715 4.024 1.00 0.96 H new ATOM 0 HA THR A 13 -10.907 -5.742 1.283 1.00 0.81 H new ATOM 0 HB THR A 13 -13.256 -5.485 3.155 1.00 1.03 H new ATOM 0 HG1 THR A 13 -13.865 -7.591 2.305 1.00 1.13 H new ATOM 0 HG21 THR A 13 -14.530 -5.686 1.048 1.00 1.17 H new ATOM 0 HG22 THR A 13 -13.376 -4.333 0.980 1.00 1.17 H new ATOM 0 HG23 THR A 13 -13.007 -5.861 0.144 1.00 1.17 H new ATOM 228 N CYS A 14 -10.838 -3.274 1.657 1.00 0.72 N ATOM 229 CA CYS A 14 -10.680 -1.844 1.878 1.00 0.71 C ATOM 230 C CYS A 14 -12.046 -1.231 2.214 1.00 0.76 C ATOM 231 O CYS A 14 -13.051 -1.679 1.663 1.00 0.86 O ATOM 232 CB CYS A 14 -10.100 -1.180 0.631 1.00 0.68 C ATOM 233 SG CYS A 14 -8.380 -1.575 0.255 1.00 0.92 S ATOM 0 H CYS A 14 -10.769 -3.557 0.680 1.00 0.72 H new ATOM 0 HA CYS A 14 -9.994 -1.680 2.709 1.00 0.71 H new ATOM 0 HB2 CYS A 14 -10.713 -1.462 -0.225 1.00 0.68 H new ATOM 0 HB3 CYS A 14 -10.188 -0.099 0.744 1.00 0.68 H new ATOM 238 N PRO A 15 -12.107 -0.215 3.088 1.00 0.83 N ATOM 239 CA PRO A 15 -13.361 0.410 3.472 1.00 1.00 C ATOM 240 C PRO A 15 -13.905 1.292 2.345 1.00 0.92 C ATOM 241 O PRO A 15 -13.152 1.938 1.612 1.00 0.78 O ATOM 242 CB PRO A 15 -13.067 1.211 4.741 1.00 1.18 C ATOM 243 CG PRO A 15 -11.549 1.404 4.760 1.00 1.09 C ATOM 244 CD PRO A 15 -10.977 0.391 3.768 1.00 0.88 C ATOM 0 HA PRO A 15 -14.137 -0.332 3.661 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -13.584 2.170 4.728 1.00 1.18 H new ATOM 0 HB3 PRO A 15 -13.406 0.678 5.629 1.00 1.18 H new ATOM 0 HG2 PRO A 15 -11.283 2.422 4.474 1.00 1.09 H new ATOM 0 HG3 PRO A 15 -11.148 1.238 5.760 1.00 1.09 H new ATOM 0 HD2 PRO A 15 -10.314 0.881 3.055 1.00 0.88 H new ATOM 0 HD3 PRO A 15 -10.386 -0.365 4.285 1.00 0.88 H new ATOM 252 N LYS A 16 -15.230 1.315 2.193 1.00 1.15 N ATOM 253 CA LYS A 16 -15.875 2.073 1.137 1.00 1.20 C ATOM 254 C LYS A 16 -15.695 3.565 1.416 1.00 1.25 C ATOM 255 O LYS A 16 -16.309 4.107 2.329 1.00 1.64 O ATOM 256 CB LYS A 16 -17.345 1.658 1.012 1.00 1.61 C ATOM 257 CG LYS A 16 -17.884 1.873 -0.408 1.00 2.00 C ATOM 258 CD LYS A 16 -18.000 3.364 -0.765 1.00 2.32 C ATOM 259 CE LYS A 16 -18.770 3.581 -2.072 1.00 2.84 C ATOM 260 NZ LYS A 16 -18.045 3.035 -3.239 1.00 3.71 N ATOM 0 H LYS A 16 -15.877 0.810 2.798 1.00 1.15 H new ATOM 0 HA LYS A 16 -15.413 1.860 0.173 1.00 1.20 H new ATOM 0 HB2 LYS A 16 -17.450 0.608 1.284 1.00 1.61 H new ATOM 0 HB3 LYS A 16 -17.945 2.232 1.718 1.00 1.61 H new ATOM 0 HG2 LYS A 16 -17.226 1.380 -1.123 1.00 2.00 H new ATOM 0 HG3 LYS A 16 -18.863 1.402 -0.499 1.00 2.00 H new ATOM 0 HD2 LYS A 16 -18.503 3.893 0.045 1.00 2.32 H new ATOM 0 HD3 LYS A 16 -17.003 3.794 -0.856 1.00 2.32 H new ATOM 0 HE2 LYS A 16 -19.749 3.107 -1.999 1.00 2.84 H new ATOM 0 HE3 LYS A 16 -18.942 4.647 -2.219 1.00 2.84 H new ATOM 0 HZ1 LYS A 16 -18.600 3.203 -4.102 1.00 3.71 H new ATOM 0 HZ2 LYS A 16 -17.121 3.505 -3.325 1.00 3.71 H new ATOM 0 HZ3 LYS A 16 -17.903 2.013 -3.112 1.00 3.71 H new ATOM 274 N GLY A 17 -14.839 4.216 0.627 1.00 1.24 N ATOM 275 CA GLY A 17 -14.428 5.589 0.851 1.00 1.46 C ATOM 276 C GLY A 17 -12.968 5.780 0.462 1.00 0.98 C ATOM 277 O GLY A 17 -12.570 6.884 0.106 1.00 1.30 O ATOM 0 H GLY A 17 -14.410 3.792 -0.195 1.00 1.24 H new ATOM 0 HA2 GLY A 17 -15.057 6.262 0.268 1.00 1.46 H new ATOM 0 HA3 GLY A 17 -14.568 5.850 1.900 1.00 1.46 H new ATOM 281 N LYS A 18 -12.166 4.713 0.526 1.00 0.64 N ATOM 282 CA LYS A 18 -10.760 4.770 0.162 1.00 0.65 C ATOM 283 C LYS A 18 -10.320 3.398 -0.334 1.00 0.66 C ATOM 284 O LYS A 18 -10.036 2.509 0.467 1.00 1.14 O ATOM 285 CB LYS A 18 -9.931 5.255 1.357 1.00 1.35 C ATOM 286 CG LYS A 18 -10.387 4.673 2.703 1.00 1.23 C ATOM 287 CD LYS A 18 -9.188 4.458 3.631 1.00 0.69 C ATOM 288 CE LYS A 18 -8.466 5.770 3.971 1.00 1.41 C ATOM 289 NZ LYS A 18 -7.153 5.509 4.590 1.00 2.10 N ATOM 0 H LYS A 18 -12.478 3.791 0.831 1.00 0.64 H new ATOM 0 HA LYS A 18 -10.602 5.485 -0.646 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -8.886 4.992 1.193 1.00 1.35 H new ATOM 0 HB3 LYS A 18 -9.982 6.343 1.406 1.00 1.35 H new ATOM 0 HG2 LYS A 18 -11.102 5.348 3.174 1.00 1.23 H new ATOM 0 HG3 LYS A 18 -10.902 3.726 2.540 1.00 1.23 H new ATOM 0 HD2 LYS A 18 -9.526 3.984 4.552 1.00 0.69 H new ATOM 0 HD3 LYS A 18 -8.485 3.772 3.158 1.00 0.69 H new ATOM 0 HE2 LYS A 18 -8.333 6.361 3.065 1.00 1.41 H new ATOM 0 HE3 LYS A 18 -9.080 6.361 4.650 1.00 1.41 H new ATOM 0 HZ1 LYS A 18 -6.637 6.405 4.701 1.00 2.10 H new ATOM 0 HZ2 LYS A 18 -7.290 5.071 5.523 1.00 2.10 H new ATOM 0 HZ3 LYS A 18 -6.605 4.867 3.983 1.00 2.10 H new ATOM 303 N ASN A 19 -10.306 3.220 -1.659 1.00 0.44 N ATOM 304 CA ASN A 19 -10.088 1.927 -2.296 1.00 0.47 C ATOM 305 C ASN A 19 -8.978 2.018 -3.338 1.00 0.38 C ATOM 306 O ASN A 19 -9.093 1.436 -4.413 1.00 0.55 O ATOM 307 CB ASN A 19 -11.391 1.376 -2.905 1.00 0.67 C ATOM 308 CG ASN A 19 -12.601 1.625 -2.007 1.00 0.90 C ATOM 309 OD1 ASN A 19 -13.456 2.464 -2.281 1.00 1.51 O ATOM 310 ND2 ASN A 19 -12.654 0.920 -0.884 1.00 2.17 N ATOM 0 H ASN A 19 -10.448 3.981 -2.323 1.00 0.44 H new ATOM 0 HA ASN A 19 -9.768 1.223 -1.528 1.00 0.47 H new ATOM 0 HB2 ASN A 19 -11.560 1.841 -3.876 1.00 0.67 H new ATOM 0 HB3 ASN A 19 -11.284 0.305 -3.078 1.00 0.67 H new ATOM 0 HD21 ASN A 19 -13.418 1.069 -0.224 1.00 2.17 H new ATOM 0 HD22 ASN A 19 -11.931 0.230 -0.681 1.00 2.17 H new ATOM 317 N LEU A 20 -7.880 2.697 -3.009 1.00 0.36 N ATOM 318 CA LEU A 20 -6.584 2.300 -3.547 1.00 0.33 C ATOM 319 C LEU A 20 -5.960 1.291 -2.600 1.00 0.49 C ATOM 320 O LEU A 20 -6.458 1.107 -1.492 1.00 1.00 O ATOM 321 CB LEU A 20 -5.661 3.507 -3.720 1.00 0.39 C ATOM 322 CG LEU A 20 -6.118 4.362 -4.900 1.00 0.41 C ATOM 323 CD1 LEU A 20 -5.133 5.514 -5.075 1.00 0.60 C ATOM 324 CD2 LEU A 20 -6.173 3.558 -6.187 1.00 0.39 C ATOM 0 H LEU A 20 -7.861 3.505 -2.387 1.00 0.36 H new ATOM 0 HA LEU A 20 -6.725 1.856 -4.532 1.00 0.33 H new ATOM 0 HB2 LEU A 20 -5.659 4.105 -2.809 1.00 0.39 H new ATOM 0 HB3 LEU A 20 -4.637 3.170 -3.882 1.00 0.39 H new ATOM 0 HG LEU A 20 -7.122 4.731 -4.691 1.00 0.41 H new ATOM 0 HD11 LEU A 20 -5.445 6.135 -5.915 1.00 0.60 H new ATOM 0 HD12 LEU A 20 -5.112 6.116 -4.166 1.00 0.60 H new ATOM 0 HD13 LEU A 20 -4.137 5.115 -5.269 1.00 0.60 H new ATOM 0 HD21 LEU A 20 -6.502 4.201 -7.004 1.00 0.39 H new ATOM 0 HD22 LEU A 20 -5.182 3.164 -6.412 1.00 0.39 H new ATOM 0 HD23 LEU A 20 -6.874 2.732 -6.070 1.00 0.39 H new ATOM 336 N CYS A 21 -4.840 0.693 -3.006 1.00 0.42 N ATOM 337 CA CYS A 21 -3.891 0.126 -2.059 1.00 0.61 C ATOM 338 C CYS A 21 -2.533 0.745 -2.372 1.00 0.52 C ATOM 339 O CYS A 21 -2.149 0.829 -3.540 1.00 0.51 O ATOM 340 CB CYS A 21 -3.895 -1.401 -2.100 1.00 0.90 C ATOM 341 SG CYS A 21 -5.396 -2.094 -1.368 1.00 1.53 S ATOM 0 H CYS A 21 -4.571 0.591 -3.985 1.00 0.42 H new ATOM 0 HA CYS A 21 -4.166 0.364 -1.031 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -3.808 -1.736 -3.133 1.00 0.90 H new ATOM 0 HB3 CYS A 21 -3.023 -1.780 -1.567 1.00 0.90 H new ATOM 346 N TYR A 22 -1.871 1.257 -1.333 1.00 0.56 N ATOM 347 CA TYR A 22 -0.531 1.831 -1.352 1.00 0.54 C ATOM 348 C TYR A 22 0.453 1.034 -0.494 1.00 0.68 C ATOM 349 O TYR A 22 0.070 0.412 0.505 1.00 0.89 O ATOM 350 CB TYR A 22 -0.557 3.287 -0.853 1.00 0.52 C ATOM 351 CG TYR A 22 -0.536 3.459 0.663 1.00 0.66 C ATOM 352 CD1 TYR A 22 0.653 3.501 1.411 1.00 1.69 C ATOM 353 CD2 TYR A 22 -1.776 3.488 1.339 1.00 1.61 C ATOM 354 CE1 TYR A 22 0.595 3.579 2.815 1.00 1.73 C ATOM 355 CE2 TYR A 22 -1.830 3.605 2.738 1.00 1.74 C ATOM 356 CZ TYR A 22 -0.640 3.662 3.475 1.00 1.01 C ATOM 357 OH TYR A 22 -0.667 3.721 4.837 1.00 1.18 O ATOM 0 H TYR A 22 -2.284 1.282 -0.401 1.00 0.56 H new ATOM 0 HA TYR A 22 -0.193 1.795 -2.388 1.00 0.54 H new ATOM 0 HB2 TYR A 22 0.300 3.813 -1.273 1.00 0.52 H new ATOM 0 HB3 TYR A 22 -1.451 3.772 -1.244 1.00 0.52 H new ATOM 0 HD1 TYR A 22 1.609 3.473 0.910 1.00 1.69 H new ATOM 0 HD2 TYR A 22 -2.694 3.419 0.774 1.00 1.61 H new ATOM 0 HE1 TYR A 22 1.510 3.575 3.389 1.00 1.73 H new ATOM 0 HE2 TYR A 22 -2.784 3.651 3.243 1.00 1.74 H new ATOM 0 HH TYR A 22 -0.905 2.842 5.198 1.00 1.18 H new ATOM 367 N LYS A 23 1.740 1.160 -0.834 1.00 0.63 N ATOM 368 CA LYS A 23 2.846 0.620 -0.059 1.00 0.78 C ATOM 369 C LYS A 23 3.831 1.751 0.260 1.00 0.81 C ATOM 370 O LYS A 23 4.512 2.249 -0.637 1.00 0.87 O ATOM 371 CB LYS A 23 3.508 -0.527 -0.837 1.00 0.96 C ATOM 372 CG LYS A 23 4.332 -1.436 0.087 1.00 1.70 C ATOM 373 CD LYS A 23 5.324 -2.266 -0.738 1.00 1.68 C ATOM 374 CE LYS A 23 5.911 -3.417 0.094 1.00 3.34 C ATOM 375 NZ LYS A 23 6.925 -4.192 -0.656 1.00 4.14 N ATOM 0 H LYS A 23 2.041 1.652 -1.675 1.00 0.63 H new ATOM 0 HA LYS A 23 2.490 0.209 0.886 1.00 0.78 H new ATOM 0 HB2 LYS A 23 2.741 -1.117 -1.339 1.00 0.96 H new ATOM 0 HB3 LYS A 23 4.153 -0.116 -1.613 1.00 0.96 H new ATOM 0 HG2 LYS A 23 4.870 -0.833 0.818 1.00 1.70 H new ATOM 0 HG3 LYS A 23 3.669 -2.097 0.645 1.00 1.70 H new ATOM 0 HD2 LYS A 23 4.822 -2.669 -1.618 1.00 1.68 H new ATOM 0 HD3 LYS A 23 6.129 -1.625 -1.096 1.00 1.68 H new ATOM 0 HE2 LYS A 23 6.363 -3.014 1.000 1.00 3.34 H new ATOM 0 HE3 LYS A 23 5.107 -4.083 0.407 1.00 3.34 H new ATOM 0 HZ1 LYS A 23 7.292 -4.957 -0.054 1.00 4.14 H new ATOM 0 HZ2 LYS A 23 6.490 -4.600 -1.508 1.00 4.14 H new ATOM 0 HZ3 LYS A 23 7.706 -3.564 -0.933 1.00 4.14 H new ATOM 389 N MET A 24 3.924 2.120 1.542 1.00 0.90 N ATOM 390 CA MET A 24 4.935 3.029 2.065 1.00 0.90 C ATOM 391 C MET A 24 6.199 2.220 2.339 1.00 0.91 C ATOM 392 O MET A 24 6.219 1.379 3.241 1.00 0.89 O ATOM 393 CB MET A 24 4.429 3.655 3.363 1.00 0.91 C ATOM 394 CG MET A 24 5.439 4.639 3.957 1.00 0.97 C ATOM 395 SD MET A 24 4.889 5.329 5.532 1.00 1.25 S ATOM 396 CE MET A 24 6.266 6.433 5.896 1.00 2.05 C ATOM 0 H MET A 24 3.280 1.783 2.258 1.00 0.90 H new ATOM 0 HA MET A 24 5.145 3.824 1.349 1.00 0.90 H new ATOM 0 HB2 MET A 24 3.488 4.172 3.174 1.00 0.91 H new ATOM 0 HB3 MET A 24 4.220 2.868 4.088 1.00 0.91 H new ATOM 0 HG2 MET A 24 6.394 4.133 4.100 1.00 0.97 H new ATOM 0 HG3 MET A 24 5.611 5.450 3.249 1.00 0.97 H new ATOM 0 HE1 MET A 24 6.184 6.791 6.922 1.00 2.05 H new ATOM 0 HE2 MET A 24 7.206 5.895 5.774 1.00 2.05 H new ATOM 0 HE3 MET A 24 6.242 7.282 5.213 1.00 2.05 H new ATOM 406 N THR A 25 7.233 2.466 1.538 1.00 1.03 N ATOM 407 CA THR A 25 8.426 1.643 1.476 1.00 0.84 C ATOM 408 C THR A 25 9.652 2.529 1.230 1.00 0.49 C ATOM 409 O THR A 25 9.544 3.748 1.176 1.00 0.56 O ATOM 410 CB THR A 25 8.234 0.571 0.385 1.00 1.11 C ATOM 411 OG1 THR A 25 6.950 0.602 -0.218 1.00 1.68 O ATOM 412 CG2 THR A 25 8.388 -0.822 0.997 1.00 1.36 C ATOM 0 H THR A 25 7.260 3.263 0.902 1.00 1.03 H new ATOM 0 HA THR A 25 8.594 1.128 2.422 1.00 0.84 H new ATOM 0 HB THR A 25 8.988 0.786 -0.372 1.00 1.11 H new ATOM 0 HG1 THR A 25 7.037 0.448 -1.182 1.00 1.68 H new ATOM 0 HG21 THR A 25 8.252 -1.577 0.223 1.00 1.36 H new ATOM 0 HG22 THR A 25 9.384 -0.921 1.429 1.00 1.36 H new ATOM 0 HG23 THR A 25 7.639 -0.962 1.776 1.00 1.36 H new ATOM 420 N MET A 26 10.836 1.933 1.100 1.00 0.59 N ATOM 421 CA MET A 26 12.072 2.675 0.903 1.00 0.81 C ATOM 422 C MET A 26 12.512 2.558 -0.547 1.00 1.00 C ATOM 423 O MET A 26 12.410 1.487 -1.135 1.00 1.07 O ATOM 424 CB MET A 26 13.158 2.085 1.797 1.00 1.01 C ATOM 425 CG MET A 26 12.722 2.044 3.263 1.00 1.00 C ATOM 426 SD MET A 26 14.019 1.492 4.390 1.00 2.45 S ATOM 427 CE MET A 26 13.111 1.516 5.949 1.00 2.40 C ATOM 0 H MET A 26 10.961 0.921 1.129 1.00 0.59 H new ATOM 0 HA MET A 26 11.908 3.723 1.153 1.00 0.81 H new ATOM 0 HB2 MET A 26 13.399 1.077 1.460 1.00 1.01 H new ATOM 0 HB3 MET A 26 14.068 2.678 1.704 1.00 1.01 H new ATOM 0 HG2 MET A 26 12.392 3.039 3.563 1.00 1.00 H new ATOM 0 HG3 MET A 26 11.863 1.380 3.359 1.00 1.00 H new ATOM 0 HE1 MET A 26 13.769 1.199 6.758 1.00 2.40 H new ATOM 0 HE2 MET A 26 12.754 2.527 6.146 1.00 2.40 H new ATOM 0 HE3 MET A 26 12.261 0.837 5.886 1.00 2.40 H new ATOM 437 N ARG A 27 13.074 3.625 -1.112 1.00 1.25 N ATOM 438 CA ARG A 27 13.794 3.528 -2.366 1.00 1.54 C ATOM 439 C ARG A 27 15.161 2.868 -2.183 1.00 1.70 C ATOM 440 O ARG A 27 15.746 2.379 -3.142 1.00 1.80 O ATOM 441 CB ARG A 27 13.951 4.932 -2.946 1.00 1.78 C ATOM 442 CG ARG A 27 14.664 5.875 -1.969 1.00 1.37 C ATOM 443 CD ARG A 27 15.743 6.696 -2.678 1.00 1.71 C ATOM 444 NE ARG A 27 16.625 7.349 -1.700 1.00 2.73 N ATOM 445 CZ ARG A 27 17.858 6.935 -1.361 1.00 4.05 C ATOM 446 NH1 ARG A 27 18.260 5.702 -1.696 1.00 4.54 N ATOM 447 NH2 ARG A 27 18.685 7.747 -0.692 1.00 5.21 N ATOM 0 H ARG A 27 13.041 4.564 -0.716 1.00 1.25 H new ATOM 0 HA ARG A 27 13.227 2.899 -3.052 1.00 1.54 H new ATOM 0 HB2 ARG A 27 14.515 4.880 -3.877 1.00 1.78 H new ATOM 0 HB3 ARG A 27 12.969 5.336 -3.190 1.00 1.78 H new ATOM 0 HG2 ARG A 27 13.937 6.545 -1.510 1.00 1.37 H new ATOM 0 HG3 ARG A 27 15.115 5.295 -1.164 1.00 1.37 H new ATOM 0 HD2 ARG A 27 16.330 6.049 -3.330 1.00 1.71 H new ATOM 0 HD3 ARG A 27 15.276 7.448 -3.313 1.00 1.71 H new ATOM 0 HE ARG A 27 16.271 8.188 -1.239 1.00 2.73 H new ATOM 0 HH11 ARG A 27 17.631 5.082 -2.206 1.00 4.54 H new ATOM 0 HH12 ARG A 27 19.195 5.383 -1.441 1.00 4.54 H new ATOM 0 HH21 ARG A 27 18.381 8.686 -0.436 1.00 5.21 H new ATOM 0 HH22 ARG A 27 19.619 7.426 -0.438 1.00 5.21 H new ATOM 461 N ALA A 28 15.692 2.901 -0.959 1.00 1.79 N ATOM 462 CA ALA A 28 16.999 2.355 -0.641 1.00 2.02 C ATOM 463 C ALA A 28 16.914 0.845 -0.442 1.00 2.08 C ATOM 464 O ALA A 28 17.887 0.137 -0.678 1.00 2.39 O ATOM 465 CB ALA A 28 17.520 3.033 0.629 1.00 2.06 C ATOM 0 H ALA A 28 15.216 3.314 -0.157 1.00 1.79 H new ATOM 0 HA ALA A 28 17.685 2.545 -1.466 1.00 2.02 H new ATOM 0 HB1 ALA A 28 18.502 2.631 0.879 1.00 2.06 H new ATOM 0 HB2 ALA A 28 17.599 4.107 0.462 1.00 2.06 H new ATOM 0 HB3 ALA A 28 16.830 2.844 1.452 1.00 2.06 H new ATOM 471 N ALA A 29 15.763 0.367 0.040 1.00 1.81 N ATOM 472 CA ALA A 29 15.617 -0.987 0.562 1.00 1.83 C ATOM 473 C ALA A 29 14.148 -1.275 0.886 1.00 1.51 C ATOM 474 O ALA A 29 13.784 -1.342 2.058 1.00 1.35 O ATOM 475 CB ALA A 29 16.500 -1.153 1.809 1.00 1.96 C ATOM 0 H ALA A 29 14.904 0.915 0.077 1.00 1.81 H new ATOM 0 HA ALA A 29 15.940 -1.704 -0.192 1.00 1.83 H new ATOM 0 HB1 ALA A 29 16.391 -2.165 2.200 1.00 1.96 H new ATOM 0 HB2 ALA A 29 17.542 -0.977 1.543 1.00 1.96 H new ATOM 0 HB3 ALA A 29 16.193 -0.435 2.570 1.00 1.96 H new ATOM 481 N PRO A 30 13.283 -1.429 -0.131 1.00 1.58 N ATOM 482 CA PRO A 30 11.868 -1.720 0.047 1.00 1.52 C ATOM 483 C PRO A 30 11.640 -3.166 0.501 1.00 1.86 C ATOM 484 O PRO A 30 10.912 -3.925 -0.140 1.00 2.23 O ATOM 485 CB PRO A 30 11.201 -1.397 -1.298 1.00 1.72 C ATOM 486 CG PRO A 30 12.330 -1.421 -2.331 1.00 2.01 C ATOM 487 CD PRO A 30 13.628 -1.293 -1.533 1.00 1.91 C ATOM 0 HA PRO A 30 11.428 -1.117 0.841 1.00 1.52 H new ATOM 0 HB2 PRO A 30 10.432 -2.130 -1.541 1.00 1.72 H new ATOM 0 HB3 PRO A 30 10.715 -0.422 -1.271 1.00 1.72 H new ATOM 0 HG2 PRO A 30 12.314 -2.347 -2.906 1.00 2.01 H new ATOM 0 HG3 PRO A 30 12.226 -0.602 -3.043 1.00 2.01 H new ATOM 0 HD2 PRO A 30 14.340 -2.063 -1.831 1.00 1.91 H new ATOM 0 HD3 PRO A 30 14.102 -0.330 -1.721 1.00 1.91 H new ATOM 495 N MET A 31 12.234 -3.536 1.636 1.00 1.83 N ATOM 496 CA MET A 31 12.085 -4.847 2.234 1.00 2.07 C ATOM 497 C MET A 31 10.869 -4.834 3.158 1.00 2.03 C ATOM 498 O MET A 31 10.025 -5.726 3.090 1.00 2.39 O ATOM 499 CB MET A 31 13.389 -5.228 2.950 1.00 2.13 C ATOM 500 CG MET A 31 13.420 -6.733 3.250 1.00 2.44 C ATOM 501 SD MET A 31 12.635 -7.229 4.802 1.00 4.13 S ATOM 502 CE MET A 31 13.995 -6.887 5.938 1.00 4.07 C ATOM 0 H MET A 31 12.842 -2.915 2.169 1.00 1.83 H new ATOM 0 HA MET A 31 11.906 -5.611 1.478 1.00 2.07 H new ATOM 0 HB2 MET A 31 14.243 -4.958 2.330 1.00 2.13 H new ATOM 0 HB3 MET A 31 13.478 -4.665 3.879 1.00 2.13 H new ATOM 0 HG2 MET A 31 12.932 -7.260 2.430 1.00 2.44 H new ATOM 0 HG3 MET A 31 14.459 -7.062 3.266 1.00 2.44 H new ATOM 0 HE1 MET A 31 13.691 -7.135 6.955 1.00 4.07 H new ATOM 0 HE2 MET A 31 14.861 -7.489 5.661 1.00 4.07 H new ATOM 0 HE3 MET A 31 14.256 -5.830 5.885 1.00 4.07 H new ATOM 512 N VAL A 32 10.763 -3.798 3.996 1.00 1.71 N ATOM 513 CA VAL A 32 9.698 -3.666 4.978 1.00 1.81 C ATOM 514 C VAL A 32 8.697 -2.601 4.517 1.00 1.62 C ATOM 515 O VAL A 32 9.094 -1.459 4.286 1.00 1.24 O ATOM 516 CB VAL A 32 10.288 -3.326 6.357 1.00 1.88 C ATOM 517 CG1 VAL A 32 9.171 -3.159 7.396 1.00 2.20 C ATOM 518 CG2 VAL A 32 11.231 -4.446 6.812 1.00 2.17 C ATOM 0 H VAL A 32 11.425 -3.022 4.006 1.00 1.71 H new ATOM 0 HA VAL A 32 9.167 -4.613 5.069 1.00 1.81 H new ATOM 0 HB VAL A 32 10.840 -2.390 6.271 1.00 1.88 H new ATOM 0 HG11 VAL A 32 9.608 -2.919 8.365 1.00 2.20 H new ATOM 0 HG12 VAL A 32 8.505 -2.352 7.088 1.00 2.20 H new ATOM 0 HG13 VAL A 32 8.605 -4.087 7.474 1.00 2.20 H new ATOM 0 HG21 VAL A 32 11.645 -4.198 7.789 1.00 2.17 H new ATOM 0 HG22 VAL A 32 10.678 -5.383 6.879 1.00 2.17 H new ATOM 0 HG23 VAL A 32 12.042 -4.554 6.091 1.00 2.17 H new ATOM 528 N PRO A 33 7.401 -2.937 4.402 1.00 1.97 N ATOM 529 CA PRO A 33 6.351 -1.942 4.365 1.00 1.94 C ATOM 530 C PRO A 33 6.261 -1.278 5.739 1.00 1.92 C ATOM 531 O PRO A 33 6.111 -1.964 6.746 1.00 2.31 O ATOM 532 CB PRO A 33 5.068 -2.689 3.984 1.00 2.50 C ATOM 533 CG PRO A 33 5.350 -4.171 4.245 1.00 2.84 C ATOM 534 CD PRO A 33 6.860 -4.284 4.461 1.00 2.52 C ATOM 0 HA PRO A 33 6.534 -1.148 3.641 1.00 1.94 H new ATOM 0 HB2 PRO A 33 4.223 -2.342 4.579 1.00 2.50 H new ATOM 0 HB3 PRO A 33 4.813 -2.519 2.938 1.00 2.50 H new ATOM 0 HG2 PRO A 33 4.804 -4.523 5.120 1.00 2.84 H new ATOM 0 HG3 PRO A 33 5.030 -4.783 3.402 1.00 2.84 H new ATOM 0 HD2 PRO A 33 7.078 -4.745 5.424 1.00 2.52 H new ATOM 0 HD3 PRO A 33 7.313 -4.915 3.696 1.00 2.52 H new ATOM 542 N VAL A 34 6.303 0.056 5.775 1.00 1.70 N ATOM 543 CA VAL A 34 6.342 0.819 7.016 1.00 1.94 C ATOM 544 C VAL A 34 4.945 1.011 7.599 1.00 1.94 C ATOM 545 O VAL A 34 4.783 0.966 8.818 1.00 2.27 O ATOM 546 CB VAL A 34 7.024 2.170 6.768 1.00 2.08 C ATOM 547 CG1 VAL A 34 7.073 3.008 8.052 1.00 2.27 C ATOM 548 CG2 VAL A 34 8.446 1.946 6.239 1.00 2.51 C ATOM 0 H VAL A 34 6.311 0.637 4.937 1.00 1.70 H new ATOM 0 HA VAL A 34 6.920 0.257 7.750 1.00 1.94 H new ATOM 0 HB VAL A 34 6.440 2.715 6.026 1.00 2.08 H new ATOM 0 HG11 VAL A 34 7.562 3.960 7.846 1.00 2.27 H new ATOM 0 HG12 VAL A 34 6.059 3.190 8.407 1.00 2.27 H new ATOM 0 HG13 VAL A 34 7.634 2.470 8.816 1.00 2.27 H new ATOM 0 HG21 VAL A 34 8.925 2.909 6.065 1.00 2.51 H new ATOM 0 HG22 VAL A 34 9.022 1.381 6.972 1.00 2.51 H new ATOM 0 HG23 VAL A 34 8.403 1.388 5.304 1.00 2.51 H new ATOM 558 N LYS A 35 3.940 1.207 6.748 1.00 1.68 N ATOM 559 CA LYS A 35 2.559 1.345 7.182 1.00 1.75 C ATOM 560 C LYS A 35 1.676 0.416 6.359 1.00 1.88 C ATOM 561 O LYS A 35 1.071 -0.508 6.898 1.00 3.37 O ATOM 562 CB LYS A 35 2.136 2.823 7.083 1.00 1.68 C ATOM 563 CG LYS A 35 1.466 3.303 8.375 1.00 2.00 C ATOM 564 CD LYS A 35 2.525 3.552 9.460 1.00 2.06 C ATOM 565 CE LYS A 35 1.894 3.910 10.812 1.00 2.38 C ATOM 566 NZ LYS A 35 1.163 5.193 10.765 1.00 3.62 N ATOM 0 H LYS A 35 4.065 1.274 5.738 1.00 1.68 H new ATOM 0 HA LYS A 35 2.449 1.051 8.226 1.00 1.75 H new ATOM 0 HB2 LYS A 35 3.010 3.440 6.874 1.00 1.68 H new ATOM 0 HB3 LYS A 35 1.449 2.951 6.246 1.00 1.68 H new ATOM 0 HG2 LYS A 35 0.907 4.219 8.185 1.00 2.00 H new ATOM 0 HG3 LYS A 35 0.749 2.558 8.720 1.00 2.00 H new ATOM 0 HD2 LYS A 35 3.143 2.661 9.574 1.00 2.06 H new ATOM 0 HD3 LYS A 35 3.185 4.360 9.143 1.00 2.06 H new ATOM 0 HE2 LYS A 35 1.211 3.116 11.114 1.00 2.38 H new ATOM 0 HE3 LYS A 35 2.674 3.966 11.571 1.00 2.38 H new ATOM 0 HZ1 LYS A 35 0.797 5.419 11.712 1.00 3.62 H new ATOM 0 HZ2 LYS A 35 1.807 5.948 10.453 1.00 3.62 H new ATOM 0 HZ3 LYS A 35 0.370 5.116 10.097 1.00 3.62 H new ATOM 580 N ARG A 36 1.624 0.668 5.047 1.00 1.47 N ATOM 581 CA ARG A 36 0.673 0.051 4.136 1.00 1.47 C ATOM 582 C ARG A 36 -0.753 0.516 4.467 1.00 1.74 C ATOM 583 O ARG A 36 -1.047 0.954 5.579 1.00 2.40 O ATOM 584 CB ARG A 36 0.774 -1.486 4.201 1.00 1.51 C ATOM 585 CG ARG A 36 0.489 -2.131 2.839 1.00 1.82 C ATOM 586 CD ARG A 36 0.054 -3.606 2.966 1.00 2.46 C ATOM 587 NE ARG A 36 -1.133 -3.902 2.135 1.00 3.48 N ATOM 588 CZ ARG A 36 -2.292 -3.234 2.232 1.00 5.35 C ATOM 589 NH1 ARG A 36 -2.690 -2.772 3.422 1.00 6.55 N ATOM 590 NH2 ARG A 36 -3.012 -2.990 1.137 1.00 6.47 N ATOM 0 H ARG A 36 2.258 1.321 4.586 1.00 1.47 H new ATOM 0 HA ARG A 36 0.913 0.362 3.119 1.00 1.47 H new ATOM 0 HB2 ARG A 36 1.771 -1.771 4.537 1.00 1.51 H new ATOM 0 HB3 ARG A 36 0.068 -1.866 4.939 1.00 1.51 H new ATOM 0 HG2 ARG A 36 -0.292 -1.567 2.329 1.00 1.82 H new ATOM 0 HG3 ARG A 36 1.382 -2.071 2.217 1.00 1.82 H new ATOM 0 HD2 ARG A 36 0.878 -4.255 2.668 1.00 2.46 H new ATOM 0 HD3 ARG A 36 -0.167 -3.831 4.009 1.00 2.46 H new ATOM 0 HE ARG A 36 -1.067 -4.655 1.451 1.00 3.48 H new ATOM 0 HH11 ARG A 36 -2.113 -2.928 4.249 1.00 6.55 H new ATOM 0 HH12 ARG A 36 -3.570 -2.263 3.503 1.00 6.55 H new ATOM 0 HH21 ARG A 36 -2.681 -3.311 0.227 1.00 6.47 H new ATOM 0 HH22 ARG A 36 -3.894 -2.482 1.209 1.00 6.47 H new ATOM 604 N GLY A 37 -1.672 0.410 3.511 1.00 1.32 N ATOM 605 CA GLY A 37 -3.082 0.593 3.791 1.00 1.47 C ATOM 606 C GLY A 37 -3.826 0.871 2.500 1.00 1.06 C ATOM 607 O GLY A 37 -3.260 0.741 1.412 1.00 0.88 O ATOM 0 H GLY A 37 -1.459 0.198 2.536 1.00 1.32 H new ATOM 0 HA2 GLY A 37 -3.486 -0.298 4.271 1.00 1.47 H new ATOM 0 HA3 GLY A 37 -3.220 1.420 4.487 1.00 1.47 H new ATOM 611 N CYS A 38 -5.095 1.253 2.649 1.00 0.97 N ATOM 612 CA CYS A 38 -5.930 1.712 1.556 1.00 0.70 C ATOM 613 C CYS A 38 -6.078 3.222 1.679 1.00 0.73 C ATOM 614 O CYS A 38 -6.034 3.765 2.792 1.00 0.93 O ATOM 615 CB CYS A 38 -7.295 1.012 1.564 1.00 0.51 C ATOM 616 SG CYS A 38 -7.269 -0.779 1.825 1.00 1.01 S ATOM 0 H CYS A 38 -5.572 1.249 3.550 1.00 0.97 H new ATOM 0 HA CYS A 38 -5.463 1.463 0.603 1.00 0.70 H new ATOM 0 HB2 CYS A 38 -7.908 1.464 2.344 1.00 0.51 H new ATOM 0 HB3 CYS A 38 -7.790 1.213 0.614 1.00 0.51 H new ATOM 621 N ILE A 39 -6.233 3.913 0.550 1.00 0.59 N ATOM 622 CA ILE A 39 -6.224 5.364 0.526 1.00 0.66 C ATOM 623 C ILE A 39 -7.172 5.832 -0.577 1.00 0.64 C ATOM 624 O ILE A 39 -7.633 5.011 -1.373 1.00 0.53 O ATOM 625 CB ILE A 39 -4.763 5.851 0.425 1.00 0.63 C ATOM 626 CG1 ILE A 39 -4.645 7.369 0.639 1.00 0.79 C ATOM 627 CG2 ILE A 39 -4.068 5.387 -0.861 1.00 0.41 C ATOM 628 CD1 ILE A 39 -3.215 7.814 0.952 1.00 0.81 C ATOM 0 H ILE A 39 -6.367 3.481 -0.364 1.00 0.59 H new ATOM 0 HA ILE A 39 -6.605 5.814 1.443 1.00 0.66 H new ATOM 0 HB ILE A 39 -4.225 5.374 1.244 1.00 0.63 H new ATOM 0 HG12 ILE A 39 -4.994 7.886 -0.255 1.00 0.79 H new ATOM 0 HG13 ILE A 39 -5.301 7.668 1.456 1.00 0.79 H new ATOM 0 HG21 ILE A 39 -3.044 5.760 -0.876 1.00 0.41 H new ATOM 0 HG22 ILE A 39 -4.058 4.298 -0.897 1.00 0.41 H new ATOM 0 HG23 ILE A 39 -4.607 5.773 -1.726 1.00 0.41 H new ATOM 0 HD11 ILE A 39 -3.193 8.895 1.093 1.00 0.81 H new ATOM 0 HD12 ILE A 39 -2.872 7.322 1.862 1.00 0.81 H new ATOM 0 HD13 ILE A 39 -2.560 7.543 0.124 1.00 0.81 H new ATOM 640 N ASP A 40 -7.475 7.130 -0.585 1.00 0.79 N ATOM 641 CA ASP A 40 -8.292 7.764 -1.605 1.00 0.91 C ATOM 642 C ASP A 40 -7.504 7.891 -2.907 1.00 0.85 C ATOM 643 O ASP A 40 -7.877 7.296 -3.917 1.00 0.86 O ATOM 644 CB ASP A 40 -8.744 9.137 -1.106 1.00 1.17 C ATOM 645 CG ASP A 40 -9.551 9.834 -2.192 1.00 3.28 C ATOM 646 OD1 ASP A 40 -10.696 9.393 -2.412 1.00 4.39 O ATOM 647 OD2 ASP A 40 -8.988 10.773 -2.792 1.00 4.32 O ATOM 0 H ASP A 40 -7.151 7.778 0.133 1.00 0.79 H new ATOM 0 HA ASP A 40 -9.172 7.152 -1.803 1.00 0.91 H new ATOM 0 HB2 ASP A 40 -9.347 9.027 -0.205 1.00 1.17 H new ATOM 0 HB3 ASP A 40 -7.877 9.741 -0.838 1.00 1.17 H new ATOM 652 N VAL A 41 -6.398 8.632 -2.875 1.00 0.87 N ATOM 653 CA VAL A 41 -5.573 8.909 -4.038 1.00 0.89 C ATOM 654 C VAL A 41 -4.143 8.509 -3.714 1.00 0.72 C ATOM 655 O VAL A 41 -3.764 8.403 -2.551 1.00 0.65 O ATOM 656 CB VAL A 41 -5.689 10.389 -4.442 1.00 1.15 C ATOM 657 CG1 VAL A 41 -5.565 11.314 -3.224 1.00 1.24 C ATOM 658 CG2 VAL A 41 -4.665 10.774 -5.528 1.00 1.22 C ATOM 0 H VAL A 41 -6.047 9.063 -2.020 1.00 0.87 H new ATOM 0 HA VAL A 41 -5.913 8.329 -4.896 1.00 0.89 H new ATOM 0 HB VAL A 41 -6.683 10.522 -4.868 1.00 1.15 H new ATOM 0 HG11 VAL A 41 -5.651 12.352 -3.545 1.00 1.24 H new ATOM 0 HG12 VAL A 41 -6.359 11.087 -2.512 1.00 1.24 H new ATOM 0 HG13 VAL A 41 -4.596 11.161 -2.748 1.00 1.24 H new ATOM 0 HG21 VAL A 41 -4.783 11.827 -5.782 1.00 1.22 H new ATOM 0 HG22 VAL A 41 -3.656 10.602 -5.154 1.00 1.22 H new ATOM 0 HG23 VAL A 41 -4.831 10.165 -6.417 1.00 1.22 H new ATOM 668 N CYS A 42 -3.348 8.312 -4.764 1.00 0.72 N ATOM 669 CA CYS A 42 -1.929 8.026 -4.691 1.00 0.62 C ATOM 670 C CYS A 42 -1.203 8.949 -3.702 1.00 0.59 C ATOM 671 O CYS A 42 -1.142 10.161 -3.947 1.00 0.72 O ATOM 672 CB CYS A 42 -1.332 8.197 -6.092 1.00 0.77 C ATOM 673 SG CYS A 42 0.192 7.279 -6.459 1.00 0.85 S ATOM 0 H CYS A 42 -3.694 8.350 -5.723 1.00 0.72 H new ATOM 0 HA CYS A 42 -1.798 7.005 -4.332 1.00 0.62 H new ATOM 0 HB2 CYS A 42 -2.088 7.903 -6.820 1.00 0.77 H new ATOM 0 HB3 CYS A 42 -1.134 9.257 -6.248 1.00 0.77 H new ATOM 678 N PRO A 43 -0.631 8.424 -2.608 1.00 0.52 N ATOM 679 CA PRO A 43 0.388 9.133 -1.858 1.00 0.62 C ATOM 680 C PRO A 43 1.645 9.227 -2.726 1.00 0.66 C ATOM 681 O PRO A 43 1.867 8.373 -3.584 1.00 0.73 O ATOM 682 CB PRO A 43 0.613 8.330 -0.576 1.00 0.68 C ATOM 683 CG PRO A 43 0.022 6.944 -0.844 1.00 0.58 C ATOM 684 CD PRO A 43 -0.839 7.084 -2.096 1.00 0.45 C ATOM 0 HA PRO A 43 0.104 10.152 -1.595 1.00 0.62 H new ATOM 0 HB2 PRO A 43 1.674 8.263 -0.338 1.00 0.68 H new ATOM 0 HB3 PRO A 43 0.125 8.806 0.274 1.00 0.68 H new ATOM 0 HG2 PRO A 43 0.811 6.207 -0.994 1.00 0.58 H new ATOM 0 HG3 PRO A 43 -0.574 6.605 0.003 1.00 0.58 H new ATOM 0 HD2 PRO A 43 -0.559 6.339 -2.841 1.00 0.45 H new ATOM 0 HD3 PRO A 43 -1.891 6.920 -1.861 1.00 0.45 H new ATOM 692 N LYS A 44 2.430 10.296 -2.558 1.00 0.84 N ATOM 693 CA LYS A 44 3.511 10.620 -3.483 1.00 0.91 C ATOM 694 C LYS A 44 4.847 10.212 -2.868 1.00 0.79 C ATOM 695 O LYS A 44 5.022 10.270 -1.653 1.00 0.76 O ATOM 696 CB LYS A 44 3.456 12.109 -3.875 1.00 1.20 C ATOM 697 CG LYS A 44 2.875 12.308 -5.286 1.00 1.55 C ATOM 698 CD LYS A 44 1.377 11.945 -5.374 1.00 2.74 C ATOM 699 CE LYS A 44 0.469 13.043 -4.793 1.00 3.09 C ATOM 700 NZ LYS A 44 -0.962 12.677 -4.859 1.00 4.37 N ATOM 0 H LYS A 44 2.333 10.953 -1.784 1.00 0.84 H new ATOM 0 HA LYS A 44 3.394 10.056 -4.408 1.00 0.91 H new ATOM 0 HB2 LYS A 44 2.848 12.653 -3.152 1.00 1.20 H new ATOM 0 HB3 LYS A 44 4.459 12.533 -3.832 1.00 1.20 H new ATOM 0 HG2 LYS A 44 3.010 13.347 -5.586 1.00 1.55 H new ATOM 0 HG3 LYS A 44 3.434 11.696 -5.994 1.00 1.55 H new ATOM 0 HD2 LYS A 44 1.109 11.771 -6.416 1.00 2.74 H new ATOM 0 HD3 LYS A 44 1.201 11.012 -4.839 1.00 2.74 H new ATOM 0 HE2 LYS A 44 0.747 13.231 -3.756 1.00 3.09 H new ATOM 0 HE3 LYS A 44 0.630 13.972 -5.339 1.00 3.09 H new ATOM 0 HZ1 LYS A 44 -1.511 13.309 -4.242 1.00 4.37 H new ATOM 0 HZ2 LYS A 44 -1.299 12.771 -5.838 1.00 4.37 H new ATOM 0 HZ3 LYS A 44 -1.084 11.694 -4.543 1.00 4.37 H new ATOM 714 N SER A 45 5.779 9.773 -3.717 1.00 0.83 N ATOM 715 CA SER A 45 7.081 9.298 -3.280 1.00 0.79 C ATOM 716 C SER A 45 7.974 10.472 -2.891 1.00 0.79 C ATOM 717 O SER A 45 8.059 11.445 -3.639 1.00 0.99 O ATOM 718 CB SER A 45 7.737 8.486 -4.401 1.00 0.91 C ATOM 719 OG SER A 45 7.088 7.238 -4.547 1.00 1.36 O ATOM 0 H SER A 45 5.646 9.739 -4.728 1.00 0.83 H new ATOM 0 HA SER A 45 6.949 8.661 -2.405 1.00 0.79 H new ATOM 0 HB2 SER A 45 7.688 9.041 -5.338 1.00 0.91 H new ATOM 0 HB3 SER A 45 8.792 8.331 -4.177 1.00 0.91 H new ATOM 0 HG SER A 45 7.515 6.729 -5.267 1.00 1.36 H new ATOM 725 N SER A 46 8.660 10.360 -1.752 1.00 0.92 N ATOM 726 CA SER A 46 9.724 11.260 -1.348 1.00 0.92 C ATOM 727 C SER A 46 11.073 10.587 -1.582 1.00 0.82 C ATOM 728 O SER A 46 11.159 9.475 -2.105 1.00 0.81 O ATOM 729 CB SER A 46 9.558 11.643 0.126 1.00 1.00 C ATOM 730 OG SER A 46 9.962 10.580 0.971 1.00 0.98 O ATOM 0 H SER A 46 8.481 9.620 -1.073 1.00 0.92 H new ATOM 0 HA SER A 46 9.676 12.172 -1.944 1.00 0.92 H new ATOM 0 HB2 SER A 46 10.150 12.532 0.344 1.00 1.00 H new ATOM 0 HB3 SER A 46 8.517 11.896 0.325 1.00 1.00 H new ATOM 0 HG SER A 46 9.601 9.735 0.630 1.00 0.98 H new ATOM 736 N LEU A 47 12.143 11.302 -1.238 1.00 0.88 N ATOM 737 CA LEU A 47 13.486 10.847 -1.555 1.00 0.91 C ATOM 738 C LEU A 47 13.822 9.754 -0.560 1.00 0.77 C ATOM 739 O LEU A 47 14.497 8.777 -0.871 1.00 0.81 O ATOM 740 CB LEU A 47 14.443 12.049 -1.518 1.00 1.13 C ATOM 741 CG LEU A 47 15.933 11.744 -1.287 1.00 1.23 C ATOM 742 CD1 LEU A 47 16.283 11.264 0.119 1.00 1.16 C ATOM 743 CD2 LEU A 47 16.472 10.806 -2.388 1.00 1.30 C ATOM 0 H LEU A 47 12.102 12.193 -0.743 1.00 0.88 H new ATOM 0 HA LEU A 47 13.575 10.429 -2.558 1.00 0.91 H new ATOM 0 HB2 LEU A 47 14.349 12.587 -2.461 1.00 1.13 H new ATOM 0 HB3 LEU A 47 14.109 12.725 -0.731 1.00 1.13 H new ATOM 0 HG LEU A 47 16.449 12.701 -1.363 1.00 1.23 H new ATOM 0 HD11 LEU A 47 17.355 11.076 0.183 1.00 1.16 H new ATOM 0 HD12 LEU A 47 16.005 12.029 0.844 1.00 1.16 H new ATOM 0 HD13 LEU A 47 15.739 10.344 0.335 1.00 1.16 H new ATOM 0 HD21 LEU A 47 17.527 10.602 -2.207 1.00 1.30 H new ATOM 0 HD22 LEU A 47 15.914 9.870 -2.374 1.00 1.30 H new ATOM 0 HD23 LEU A 47 16.356 11.283 -3.361 1.00 1.30 H new ATOM 755 N LEU A 48 13.411 9.987 0.684 1.00 0.78 N ATOM 756 CA LEU A 48 13.752 9.129 1.791 1.00 0.85 C ATOM 757 C LEU A 48 12.793 7.941 1.838 1.00 0.79 C ATOM 758 O LEU A 48 13.203 6.849 2.226 1.00 0.93 O ATOM 759 CB LEU A 48 13.820 9.953 3.085 1.00 1.10 C ATOM 760 CG LEU A 48 12.493 10.609 3.508 1.00 1.47 C ATOM 761 CD1 LEU A 48 12.189 10.252 4.966 1.00 1.91 C ATOM 762 CD2 LEU A 48 12.539 12.134 3.344 1.00 2.16 C ATOM 0 H LEU A 48 12.829 10.784 0.943 1.00 0.78 H new ATOM 0 HA LEU A 48 14.746 8.700 1.663 1.00 0.85 H new ATOM 0 HB2 LEU A 48 14.162 9.306 3.893 1.00 1.10 H new ATOM 0 HB3 LEU A 48 14.571 10.733 2.962 1.00 1.10 H new ATOM 0 HG LEU A 48 11.704 10.228 2.859 1.00 1.47 H new ATOM 0 HD11 LEU A 48 11.250 10.716 5.266 1.00 1.91 H new ATOM 0 HD12 LEU A 48 12.107 9.170 5.066 1.00 1.91 H new ATOM 0 HD13 LEU A 48 12.994 10.616 5.605 1.00 1.91 H new ATOM 0 HD21 LEU A 48 11.585 12.562 3.652 1.00 2.16 H new ATOM 0 HD22 LEU A 48 13.337 12.543 3.964 1.00 2.16 H new ATOM 0 HD23 LEU A 48 12.727 12.382 2.299 1.00 2.16 H new ATOM 774 N ILE A 49 11.535 8.135 1.419 1.00 0.67 N ATOM 775 CA ILE A 49 10.502 7.114 1.463 1.00 0.61 C ATOM 776 C ILE A 49 9.776 7.065 0.125 1.00 0.59 C ATOM 777 O ILE A 49 9.229 8.065 -0.331 1.00 0.88 O ATOM 778 CB ILE A 49 9.551 7.401 2.636 1.00 0.90 C ATOM 779 CG1 ILE A 49 10.170 6.928 3.963 1.00 1.31 C ATOM 780 CG2 ILE A 49 8.162 6.786 2.423 1.00 0.74 C ATOM 781 CD1 ILE A 49 10.096 5.409 4.163 1.00 3.01 C ATOM 0 H ILE A 49 11.211 9.023 1.036 1.00 0.67 H new ATOM 0 HA ILE A 49 10.943 6.131 1.630 1.00 0.61 H new ATOM 0 HB ILE A 49 9.412 8.481 2.684 1.00 0.90 H new ATOM 0 HG12 ILE A 49 11.213 7.241 4.001 1.00 1.31 H new ATOM 0 HG13 ILE A 49 9.659 7.421 4.790 1.00 1.31 H new ATOM 0 HG21 ILE A 49 7.527 7.016 3.278 1.00 0.74 H new ATOM 0 HG22 ILE A 49 7.716 7.199 1.518 1.00 0.74 H new ATOM 0 HG23 ILE A 49 8.255 5.705 2.321 1.00 0.74 H new ATOM 0 HD11 ILE A 49 10.550 5.145 5.118 1.00 3.01 H new ATOM 0 HD12 ILE A 49 9.053 5.092 4.157 1.00 3.01 H new ATOM 0 HD13 ILE A 49 10.632 4.909 3.356 1.00 3.01 H new ATOM 793 N LYS A 50 9.743 5.886 -0.493 1.00 0.58 N ATOM 794 CA LYS A 50 9.076 5.679 -1.758 1.00 0.67 C ATOM 795 C LYS A 50 7.678 5.137 -1.483 1.00 0.64 C ATOM 796 O LYS A 50 7.475 4.307 -0.597 1.00 0.78 O ATOM 797 CB LYS A 50 9.924 4.750 -2.633 1.00 0.82 C ATOM 798 CG LYS A 50 9.090 4.033 -3.699 1.00 1.00 C ATOM 799 CD LYS A 50 10.012 3.350 -4.710 1.00 1.36 C ATOM 800 CE LYS A 50 9.157 2.639 -5.767 1.00 2.04 C ATOM 801 NZ LYS A 50 9.988 1.957 -6.778 1.00 2.69 N ATOM 0 H LYS A 50 10.185 5.046 -0.119 1.00 0.58 H new ATOM 0 HA LYS A 50 8.964 6.612 -2.311 1.00 0.67 H new ATOM 0 HB2 LYS A 50 10.710 5.329 -3.118 1.00 0.82 H new ATOM 0 HB3 LYS A 50 10.417 4.010 -2.002 1.00 0.82 H new ATOM 0 HG2 LYS A 50 8.441 3.294 -3.229 1.00 1.00 H new ATOM 0 HG3 LYS A 50 8.443 4.747 -4.208 1.00 1.00 H new ATOM 0 HD2 LYS A 50 10.661 4.086 -5.184 1.00 1.36 H new ATOM 0 HD3 LYS A 50 10.659 2.633 -4.205 1.00 1.36 H new ATOM 0 HE2 LYS A 50 8.508 1.912 -5.280 1.00 2.04 H new ATOM 0 HE3 LYS A 50 8.510 3.365 -6.259 1.00 2.04 H new ATOM 0 HZ1 LYS A 50 9.373 1.489 -7.474 1.00 2.69 H new ATOM 0 HZ2 LYS A 50 10.589 2.655 -7.261 1.00 2.69 H new ATOM 0 HZ3 LYS A 50 10.588 1.246 -6.312 1.00 2.69 H new ATOM 815 N TYR A 51 6.723 5.584 -2.289 1.00 0.68 N ATOM 816 CA TYR A 51 5.353 5.127 -2.258 1.00 0.65 C ATOM 817 C TYR A 51 5.027 4.445 -3.578 1.00 0.63 C ATOM 818 O TYR A 51 5.502 4.863 -4.632 1.00 0.75 O ATOM 819 CB TYR A 51 4.441 6.326 -2.016 1.00 0.78 C ATOM 820 CG TYR A 51 4.244 6.626 -0.550 1.00 0.74 C ATOM 821 CD1 TYR A 51 3.256 5.928 0.160 1.00 1.73 C ATOM 822 CD2 TYR A 51 5.053 7.566 0.113 1.00 2.09 C ATOM 823 CE1 TYR A 51 2.978 6.268 1.493 1.00 1.82 C ATOM 824 CE2 TYR A 51 4.808 7.869 1.462 1.00 2.07 C ATOM 825 CZ TYR A 51 3.753 7.242 2.142 1.00 0.90 C ATOM 826 OH TYR A 51 3.512 7.553 3.444 1.00 1.05 O ATOM 0 H TYR A 51 6.893 6.295 -3.000 1.00 0.68 H new ATOM 0 HA TYR A 51 5.203 4.407 -1.453 1.00 0.65 H new ATOM 0 HB2 TYR A 51 4.863 7.202 -2.508 1.00 0.78 H new ATOM 0 HB3 TYR A 51 3.471 6.138 -2.477 1.00 0.78 H new ATOM 0 HD1 TYR A 51 2.709 5.129 -0.319 1.00 1.73 H new ATOM 0 HD2 TYR A 51 5.860 8.053 -0.414 1.00 2.09 H new ATOM 0 HE1 TYR A 51 2.170 5.781 2.018 1.00 1.82 H new ATOM 0 HE2 TYR A 51 5.432 8.585 1.976 1.00 2.07 H new ATOM 0 HH TYR A 51 3.928 6.881 4.023 1.00 1.05 H new ATOM 836 N MET A 52 4.211 3.394 -3.514 1.00 0.66 N ATOM 837 CA MET A 52 3.570 2.802 -4.677 1.00 0.73 C ATOM 838 C MET A 52 2.065 2.852 -4.466 1.00 0.68 C ATOM 839 O MET A 52 1.626 2.940 -3.319 1.00 1.12 O ATOM 840 CB MET A 52 4.024 1.355 -4.848 1.00 1.15 C ATOM 841 CG MET A 52 5.541 1.279 -5.025 1.00 2.00 C ATOM 842 SD MET A 52 6.161 -0.382 -5.363 1.00 3.14 S ATOM 843 CE MET A 52 5.720 -0.534 -7.108 1.00 3.16 C ATOM 0 H MET A 52 3.976 2.926 -2.638 1.00 0.66 H new ATOM 0 HA MET A 52 3.843 3.355 -5.576 1.00 0.73 H new ATOM 0 HB2 MET A 52 3.725 0.770 -3.978 1.00 1.15 H new ATOM 0 HB3 MET A 52 3.530 0.914 -5.714 1.00 1.15 H new ATOM 0 HG2 MET A 52 5.834 1.938 -5.842 1.00 2.00 H new ATOM 0 HG3 MET A 52 6.021 1.658 -4.122 1.00 2.00 H new ATOM 0 HE1 MET A 52 5.255 -1.504 -7.283 1.00 3.16 H new ATOM 0 HE2 MET A 52 5.020 0.257 -7.377 1.00 3.16 H new ATOM 0 HE3 MET A 52 6.618 -0.446 -7.719 1.00 3.16 H new ATOM 853 N CYS A 53 1.304 2.792 -5.565 1.00 0.61 N ATOM 854 CA CYS A 53 -0.150 2.863 -5.598 1.00 0.50 C ATOM 855 C CYS A 53 -0.629 1.945 -6.715 1.00 0.52 C ATOM 856 O CYS A 53 0.116 1.703 -7.665 1.00 0.59 O ATOM 857 CB CYS A 53 -0.631 4.286 -5.930 1.00 0.49 C ATOM 858 SG CYS A 53 0.325 5.628 -5.187 1.00 0.60 S ATOM 0 H CYS A 53 1.710 2.688 -6.495 1.00 0.61 H new ATOM 0 HA CYS A 53 -0.541 2.575 -4.622 1.00 0.50 H new ATOM 0 HB2 CYS A 53 -0.618 4.411 -7.013 1.00 0.49 H new ATOM 0 HB3 CYS A 53 -1.669 4.383 -5.610 1.00 0.49 H new ATOM 863 N CYS A 54 -1.871 1.486 -6.630 1.00 0.50 N ATOM 864 CA CYS A 54 -2.507 0.564 -7.562 1.00 0.50 C ATOM 865 C CYS A 54 -4.014 0.581 -7.268 1.00 0.50 C ATOM 866 O CYS A 54 -4.392 0.902 -6.140 1.00 0.48 O ATOM 867 CB CYS A 54 -1.832 -0.857 -7.516 1.00 0.53 C ATOM 868 SG CYS A 54 -1.546 -1.795 -5.964 1.00 0.53 S ATOM 0 H CYS A 54 -2.494 1.761 -5.870 1.00 0.50 H new ATOM 0 HA CYS A 54 -2.367 0.876 -8.597 1.00 0.50 H new ATOM 0 HB2 CYS A 54 -2.432 -1.502 -8.158 1.00 0.53 H new ATOM 0 HB3 CYS A 54 -0.858 -0.749 -7.993 1.00 0.53 H new ATOM 873 N ASN A 55 -4.786 -0.145 -8.093 1.00 0.50 N ATOM 874 CA ASN A 55 -6.152 -0.581 -7.742 1.00 0.49 C ATOM 875 C ASN A 55 -6.602 -1.931 -8.362 1.00 0.51 C ATOM 876 O ASN A 55 -7.367 -2.016 -9.350 1.00 0.55 O ATOM 877 CB ASN A 55 -7.097 0.521 -8.138 1.00 0.52 C ATOM 878 CG ASN A 55 -6.768 0.970 -9.557 1.00 0.57 C ATOM 879 OD1 ASN A 55 -5.958 1.869 -9.756 1.00 1.61 O ATOM 880 ND2 ASN A 55 -7.316 0.290 -10.552 1.00 1.57 N ATOM 0 H ASN A 55 -4.484 -0.447 -9.020 1.00 0.50 H new ATOM 0 HA ASN A 55 -6.161 -0.769 -6.668 1.00 0.49 H new ATOM 0 HB2 ASN A 55 -8.128 0.171 -8.083 1.00 0.52 H new ATOM 0 HB3 ASN A 55 -7.008 1.360 -7.447 1.00 0.52 H new ATOM 0 HD21 ASN A 55 -7.067 0.508 -11.517 1.00 1.57 H new ATOM 0 HD22 ASN A 55 -7.987 -0.452 -10.354 1.00 1.57 H new ATOM 887 N THR A 56 -6.229 -3.003 -7.660 1.00 0.51 N ATOM 888 CA THR A 56 -6.390 -4.425 -8.028 1.00 0.54 C ATOM 889 C THR A 56 -6.290 -5.446 -6.857 1.00 0.58 C ATOM 890 O THR A 56 -5.634 -5.198 -5.845 1.00 0.57 O ATOM 891 CB THR A 56 -5.350 -4.752 -9.113 1.00 0.59 C ATOM 892 OG1 THR A 56 -4.182 -3.984 -8.909 1.00 0.61 O ATOM 893 CG2 THR A 56 -5.868 -4.388 -10.502 1.00 0.64 C ATOM 0 H THR A 56 -5.773 -2.901 -6.753 1.00 0.51 H new ATOM 0 HA THR A 56 -7.414 -4.538 -8.385 1.00 0.54 H new ATOM 0 HB THR A 56 -5.147 -5.821 -9.048 1.00 0.59 H new ATOM 0 HG1 THR A 56 -4.041 -3.853 -7.948 1.00 0.61 H new ATOM 0 HG21 THR A 56 -5.111 -4.631 -11.248 1.00 0.64 H new ATOM 0 HG22 THR A 56 -6.777 -4.952 -10.711 1.00 0.64 H new ATOM 0 HG23 THR A 56 -6.087 -3.321 -10.541 1.00 0.64 H new ATOM 901 N ASN A 57 -6.955 -6.613 -7.002 1.00 0.67 N ATOM 902 CA ASN A 57 -7.079 -7.658 -5.974 1.00 0.73 C ATOM 903 C ASN A 57 -5.716 -8.235 -5.600 1.00 0.77 C ATOM 904 O ASN A 57 -5.184 -9.054 -6.346 1.00 0.84 O ATOM 905 CB ASN A 57 -7.990 -8.806 -6.447 1.00 0.81 C ATOM 906 CG ASN A 57 -8.168 -9.874 -5.361 1.00 2.06 C ATOM 907 OD1 ASN A 57 -9.146 -9.852 -4.609 1.00 2.65 O ATOM 908 ND2 ASN A 57 -7.238 -10.821 -5.268 1.00 3.61 N ATOM 0 H ASN A 57 -7.435 -6.857 -7.868 1.00 0.67 H new ATOM 0 HA ASN A 57 -7.522 -7.183 -5.099 1.00 0.73 H new ATOM 0 HB2 ASN A 57 -8.964 -8.406 -6.727 1.00 0.81 H new ATOM 0 HB3 ASN A 57 -7.565 -9.263 -7.341 1.00 0.81 H new ATOM 0 HD21 ASN A 57 -7.324 -11.552 -4.562 1.00 3.61 H new ATOM 0 HD22 ASN A 57 -6.439 -10.816 -5.903 1.00 3.61 H new ATOM 915 N LYS A 58 -5.187 -7.863 -4.433 1.00 0.79 N ATOM 916 CA LYS A 58 -3.866 -8.279 -3.984 1.00 0.88 C ATOM 917 C LYS A 58 -2.799 -7.935 -5.031 1.00 0.90 C ATOM 918 O LYS A 58 -1.899 -8.726 -5.296 1.00 0.99 O ATOM 919 CB LYS A 58 -3.862 -9.763 -3.577 1.00 0.94 C ATOM 920 CG LYS A 58 -4.617 -9.960 -2.258 1.00 1.21 C ATOM 921 CD LYS A 58 -4.413 -11.393 -1.752 1.00 1.46 C ATOM 922 CE LYS A 58 -4.789 -11.535 -0.272 1.00 2.04 C ATOM 923 NZ LYS A 58 -6.197 -11.181 -0.015 1.00 2.82 N ATOM 0 H LYS A 58 -5.672 -7.259 -3.770 1.00 0.79 H new ATOM 0 HA LYS A 58 -3.608 -7.717 -3.086 1.00 0.88 H new ATOM 0 HB2 LYS A 58 -4.325 -10.362 -4.361 1.00 0.94 H new ATOM 0 HB3 LYS A 58 -2.836 -10.114 -3.471 1.00 0.94 H new ATOM 0 HG2 LYS A 58 -4.260 -9.248 -1.514 1.00 1.21 H new ATOM 0 HG3 LYS A 58 -5.679 -9.764 -2.404 1.00 1.21 H new ATOM 0 HD2 LYS A 58 -5.017 -12.078 -2.347 1.00 1.46 H new ATOM 0 HD3 LYS A 58 -3.371 -11.683 -1.892 1.00 1.46 H new ATOM 0 HE2 LYS A 58 -4.611 -12.561 0.049 1.00 2.04 H new ATOM 0 HE3 LYS A 58 -4.141 -10.896 0.328 1.00 2.04 H new ATOM 0 HZ1 LYS A 58 -6.422 -11.357 0.985 1.00 2.82 H new ATOM 0 HZ2 LYS A 58 -6.347 -10.175 -0.232 1.00 2.82 H new ATOM 0 HZ3 LYS A 58 -6.816 -11.761 -0.617 1.00 2.82 H new ATOM 937 N CYS A 59 -2.849 -6.701 -5.542 1.00 0.88 N ATOM 938 CA CYS A 59 -1.635 -6.041 -6.019 1.00 0.82 C ATOM 939 C CYS A 59 -0.747 -5.675 -4.831 1.00 0.75 C ATOM 940 O CYS A 59 0.471 -5.599 -4.967 1.00 1.20 O ATOM 941 CB CYS A 59 -1.971 -4.795 -6.843 1.00 0.94 C ATOM 942 SG CYS A 59 -2.838 -3.446 -5.978 1.00 1.44 S ATOM 0 H CYS A 59 -3.702 -6.149 -5.634 1.00 0.88 H new ATOM 0 HA CYS A 59 -1.097 -6.732 -6.668 1.00 0.82 H new ATOM 0 HB2 CYS A 59 -1.042 -4.396 -7.249 1.00 0.94 H new ATOM 0 HB3 CYS A 59 -2.583 -5.103 -7.691 1.00 0.94 H new ATOM 947 N ASN A 60 -1.358 -5.452 -3.666 1.00 0.72 N ATOM 948 CA ASN A 60 -0.683 -5.007 -2.464 1.00 1.03 C ATOM 949 C ASN A 60 -1.707 -5.037 -1.333 1.00 2.51 C ATOM 950 O ASN A 60 -2.437 -4.064 -1.238 1.00 4.01 O ATOM 951 CB ASN A 60 -0.106 -3.597 -2.708 1.00 1.24 C ATOM 952 CG ASN A 60 -0.097 -2.693 -1.482 1.00 1.50 C ATOM 953 OD1 ASN A 60 0.184 -3.239 -0.304 1.00 3.02 O flip ATOM 954 ND2 ASN A 60 -0.387 -1.507 -1.586 1.00 1.56 N flip ATOM 0 H ASN A 60 -2.362 -5.582 -3.538 1.00 0.72 H new ATOM 0 HA ASN A 60 0.154 -5.651 -2.193 1.00 1.03 H new ATOM 0 HB2 ASN A 60 0.915 -3.696 -3.078 1.00 1.24 H new ATOM 0 HB3 ASN A 60 -0.685 -3.113 -3.495 1.00 1.24 H new ATOM 0 HD21 ASN A 60 -0.599 -1.112 -2.502 1.00 1.56 H new ATOM 0 HD22 ASN A 60 -0.417 -0.915 -0.756 1.00 1.56 H new TER 961 ASN A 60