USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 404 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0466 USER MOD Single : A 18 ASN : amide:sc= 0.47 X(o=0.47,f=-0.014) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.998 K(o=-1,f=-7.9!) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0137) USER MOD Single : A 35 SER OG : rot -110:sc= 0.824 USER MOD Single : A 43 HIS : no HD1:sc= -0.23 X(o=-0.23,f=-0.049) USER MOD Single : A 44 THR OG1 : rot -35:sc= 0.858 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0461 USER MOD Single : A 51 SER OG : rot -90:sc= 1.53 USER MOD Single : A 52 TYR OH : rot 180:sc= 0.315 USER MOD Single : A 57 ASN : amide:sc= 0.86 K(o=0.86,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -4.753 7.511 7.035 1.00 3.49 N ATOM 37 CA ARG A 3 -3.521 7.716 6.306 1.00 2.98 C ATOM 38 C ARG A 3 -3.131 6.377 5.680 1.00 2.70 C ATOM 39 O ARG A 3 -2.273 5.680 6.202 1.00 3.13 O ATOM 40 CB ARG A 3 -2.492 8.231 7.320 1.00 4.31 C ATOM 41 CG ARG A 3 -1.200 8.645 6.630 1.00 5.07 C ATOM 42 CD ARG A 3 -0.144 9.077 7.647 1.00 6.59 C ATOM 43 NE ARG A 3 -0.564 10.238 8.447 1.00 7.35 N ATOM 44 CZ ARG A 3 0.058 10.670 9.555 1.00 8.87 C ATOM 45 NH1 ARG A 3 1.173 10.085 9.988 1.00 9.84 N ATOM 46 NH2 ARG A 3 -0.425 11.736 10.179 1.00 9.69 N ATOM 0 HA ARG A 3 -3.600 8.444 5.499 1.00 2.98 H new ATOM 0 HB2 ARG A 3 -2.906 9.081 7.863 1.00 4.31 H new ATOM 0 HB3 ARG A 3 -2.282 7.454 8.056 1.00 4.31 H new ATOM 0 HG2 ARG A 3 -0.819 7.814 6.037 1.00 5.07 H new ATOM 0 HG3 ARG A 3 -1.400 9.464 5.939 1.00 5.07 H new ATOM 0 HD2 ARG A 3 0.075 8.243 8.313 1.00 6.59 H new ATOM 0 HD3 ARG A 3 0.781 9.318 7.123 1.00 6.59 H new ATOM 0 HE ARG A 3 -1.388 10.752 8.137 1.00 7.35 H new ATOM 0 HH11 ARG A 3 1.567 9.296 9.476 1.00 9.84 H new ATOM 0 HH12 ARG A 3 1.633 10.426 10.832 1.00 9.84 H new ATOM 0 HH21 ARG A 3 -1.252 12.209 9.815 1.00 9.69 H new ATOM 0 HH22 ARG A 3 0.031 12.083 11.023 1.00 9.69 H new ATOM 60 N LEU A 4 -3.735 6.043 4.541 1.00 2.22 N ATOM 61 CA LEU A 4 -3.413 4.847 3.767 1.00 2.01 C ATOM 62 C LEU A 4 -2.625 5.205 2.514 1.00 1.64 C ATOM 63 O LEU A 4 -2.089 4.340 1.840 1.00 1.99 O ATOM 64 CB LEU A 4 -4.701 4.114 3.389 1.00 2.12 C ATOM 65 CG LEU A 4 -5.322 3.415 4.605 1.00 2.70 C ATOM 66 CD1 LEU A 4 -6.796 3.143 4.310 1.00 2.53 C ATOM 67 CD2 LEU A 4 -4.605 2.093 4.926 1.00 3.07 C ATOM 0 H LEU A 4 -4.475 6.607 4.123 1.00 2.22 H new ATOM 0 HA LEU A 4 -2.793 4.194 4.381 1.00 2.01 H new ATOM 0 HB2 LEU A 4 -5.416 4.822 2.970 1.00 2.12 H new ATOM 0 HB3 LEU A 4 -4.489 3.378 2.613 1.00 2.12 H new ATOM 0 HG LEU A 4 -5.217 4.065 5.473 1.00 2.70 H new ATOM 0 HD11 LEU A 4 -7.253 2.646 5.166 1.00 2.53 H new ATOM 0 HD12 LEU A 4 -7.309 4.086 4.122 1.00 2.53 H new ATOM 0 HD13 LEU A 4 -6.879 2.503 3.432 1.00 2.53 H new ATOM 0 HD21 LEU A 4 -5.073 1.627 5.793 1.00 3.07 H new ATOM 0 HD22 LEU A 4 -4.678 1.422 4.070 1.00 3.07 H new ATOM 0 HD23 LEU A 4 -3.555 2.292 5.143 1.00 3.07 H new ATOM 79 N CYS A 5 -2.566 6.482 2.148 1.00 1.45 N ATOM 80 CA CYS A 5 -1.672 6.907 1.084 1.00 1.27 C ATOM 81 C CYS A 5 -0.207 6.753 1.512 1.00 1.15 C ATOM 82 O CYS A 5 0.637 6.327 0.726 1.00 0.97 O ATOM 83 CB CYS A 5 -1.984 8.346 0.674 1.00 1.61 C ATOM 84 SG CYS A 5 -0.687 8.996 -0.383 1.00 1.83 S ATOM 0 H CYS A 5 -3.120 7.229 2.568 1.00 1.45 H new ATOM 0 HA CYS A 5 -1.830 6.266 0.216 1.00 1.27 H new ATOM 0 HB2 CYS A 5 -2.939 8.382 0.151 1.00 1.61 H new ATOM 0 HB3 CYS A 5 -2.084 8.970 1.562 1.00 1.61 H new ATOM 89 N ILE A 6 0.104 7.163 2.741 1.00 1.47 N ATOM 90 CA ILE A 6 1.461 7.326 3.242 1.00 1.57 C ATOM 91 C ILE A 6 1.928 6.006 3.861 1.00 1.77 C ATOM 92 O ILE A 6 1.207 5.458 4.689 1.00 2.27 O ATOM 93 CB ILE A 6 1.475 8.461 4.287 1.00 2.09 C ATOM 94 CG1 ILE A 6 0.542 9.635 3.927 1.00 2.38 C ATOM 95 CG2 ILE A 6 2.890 8.967 4.589 1.00 2.20 C ATOM 96 CD1 ILE A 6 0.933 10.346 2.636 1.00 2.17 C ATOM 0 H ILE A 6 -0.606 7.397 3.434 1.00 1.47 H new ATOM 0 HA ILE A 6 2.141 7.588 2.431 1.00 1.57 H new ATOM 0 HB ILE A 6 1.081 8.008 5.197 1.00 2.09 H new ATOM 0 HG12 ILE A 6 -0.478 9.263 3.833 1.00 2.38 H new ATOM 0 HG13 ILE A 6 0.545 10.355 4.745 1.00 2.38 H new ATOM 0 HG21 ILE A 6 2.841 9.765 5.330 1.00 2.20 H new ATOM 0 HG22 ILE A 6 3.494 8.147 4.978 1.00 2.20 H new ATOM 0 HG23 ILE A 6 3.343 9.349 3.674 1.00 2.20 H new ATOM 0 HD11 ILE A 6 0.235 11.161 2.443 1.00 2.17 H new ATOM 0 HD12 ILE A 6 1.942 10.748 2.733 1.00 2.17 H new ATOM 0 HD13 ILE A 6 0.903 9.638 1.807 1.00 2.17 H new ATOM 108 N LYS A 7 3.074 5.492 3.394 1.00 1.77 N ATOM 109 CA LYS A 7 3.887 4.439 4.019 1.00 2.20 C ATOM 110 C LYS A 7 4.993 4.821 5.042 1.00 2.52 C ATOM 111 O LYS A 7 5.204 4.179 6.076 1.00 2.60 O ATOM 112 CB LYS A 7 4.369 3.456 2.937 1.00 2.47 C ATOM 113 CG LYS A 7 5.138 2.242 3.480 1.00 3.09 C ATOM 114 CD LYS A 7 6.149 1.799 2.412 1.00 4.33 C ATOM 115 CE LYS A 7 7.042 0.635 2.863 1.00 4.35 C ATOM 116 NZ LYS A 7 8.047 0.307 1.832 1.00 6.09 N ATOM 0 H LYS A 7 3.483 5.819 2.519 1.00 1.77 H new ATOM 0 HA LYS A 7 3.193 3.963 4.711 1.00 2.20 H new ATOM 0 HB2 LYS A 7 3.505 3.102 2.374 1.00 2.47 H new ATOM 0 HB3 LYS A 7 5.008 3.992 2.235 1.00 2.47 H new ATOM 0 HG2 LYS A 7 5.652 2.500 4.406 1.00 3.09 H new ATOM 0 HG3 LYS A 7 4.450 1.429 3.713 1.00 3.09 H new ATOM 0 HD2 LYS A 7 5.610 1.506 1.511 1.00 4.33 H new ATOM 0 HD3 LYS A 7 6.779 2.648 2.144 1.00 4.33 H new ATOM 0 HE2 LYS A 7 7.544 0.897 3.794 1.00 4.35 H new ATOM 0 HE3 LYS A 7 6.427 -0.241 3.068 1.00 4.35 H new ATOM 0 HZ1 LYS A 7 8.638 -0.483 2.162 1.00 6.09 H new ATOM 0 HZ2 LYS A 7 7.565 0.035 0.952 1.00 6.09 H new ATOM 0 HZ3 LYS A 7 8.647 1.138 1.656 1.00 6.09 H new ATOM 130 N PRO A 8 5.872 5.739 4.652 1.00 3.74 N ATOM 131 CA PRO A 8 7.192 5.884 5.227 1.00 4.58 C ATOM 132 C PRO A 8 7.101 6.573 6.584 1.00 4.07 C ATOM 133 O PRO A 8 6.928 7.791 6.628 1.00 4.77 O ATOM 134 CB PRO A 8 7.980 6.675 4.180 1.00 6.47 C ATOM 135 CG PRO A 8 6.911 7.476 3.428 1.00 6.63 C ATOM 136 CD PRO A 8 5.677 6.577 3.512 1.00 5.00 C ATOM 0 HA PRO A 8 7.690 4.937 5.436 1.00 4.58 H new ATOM 0 HB2 PRO A 8 8.714 7.332 4.647 1.00 6.47 H new ATOM 0 HB3 PRO A 8 8.526 6.012 3.509 1.00 6.47 H new ATOM 0 HG2 PRO A 8 6.734 8.446 3.892 1.00 6.63 H new ATOM 0 HG3 PRO A 8 7.202 7.665 2.395 1.00 6.63 H new ATOM 0 HD2 PRO A 8 4.769 7.171 3.616 1.00 5.00 H new ATOM 0 HD3 PRO A 8 5.566 5.982 2.606 1.00 5.00 H new ATOM 144 N ARG A 9 7.251 5.779 7.649 1.00 3.64 N ATOM 145 CA ARG A 9 7.267 6.045 9.083 1.00 3.92 C ATOM 146 C ARG A 9 6.070 5.398 9.792 1.00 2.98 C ATOM 147 O ARG A 9 5.921 5.540 11.007 1.00 3.84 O ATOM 148 CB ARG A 9 7.442 7.524 9.431 1.00 5.58 C ATOM 149 CG ARG A 9 6.105 8.258 9.394 1.00 6.07 C ATOM 150 CD ARG A 9 6.228 9.731 9.010 1.00 7.72 C ATOM 151 NE ARG A 9 4.888 10.204 8.674 1.00 8.19 N ATOM 152 CZ ARG A 9 4.536 11.315 8.027 1.00 9.74 C ATOM 153 NH1 ARG A 9 5.462 12.187 7.622 1.00 10.82 N ATOM 154 NH2 ARG A 9 3.239 11.501 7.784 1.00 10.58 N ATOM 0 H ARG A 9 7.384 4.780 7.492 1.00 3.64 H new ATOM 0 HA ARG A 9 8.164 5.564 9.472 1.00 3.92 H new ATOM 0 HB2 ARG A 9 7.885 7.618 10.423 1.00 5.58 H new ATOM 0 HB3 ARG A 9 8.134 7.987 8.728 1.00 5.58 H new ATOM 0 HG2 ARG A 9 5.446 7.760 8.683 1.00 6.07 H new ATOM 0 HG3 ARG A 9 5.632 8.184 10.373 1.00 6.07 H new ATOM 0 HD2 ARG A 9 6.645 10.310 9.834 1.00 7.72 H new ATOM 0 HD3 ARG A 9 6.902 9.852 8.162 1.00 7.72 H new ATOM 0 HE ARG A 9 4.119 9.605 8.974 1.00 8.19 H new ATOM 0 HH11 ARG A 9 6.449 12.006 7.807 1.00 10.82 H new ATOM 0 HH12 ARG A 9 5.183 13.034 7.128 1.00 10.82 H new ATOM 0 HH21 ARG A 9 2.558 10.806 8.091 1.00 10.58 H new ATOM 0 HH22 ARG A 9 2.927 12.338 7.291 1.00 10.58 H new ATOM 168 N ASP A 10 5.226 4.680 9.056 1.00 2.40 N ATOM 169 CA ASP A 10 4.012 4.060 9.570 1.00 3.28 C ATOM 170 C ASP A 10 3.959 2.578 9.198 1.00 3.08 C ATOM 171 O ASP A 10 3.368 1.799 9.950 1.00 4.12 O ATOM 172 CB ASP A 10 2.780 4.844 9.106 1.00 4.82 C ATOM 173 CG ASP A 10 2.755 5.007 7.607 1.00 6.25 C ATOM 174 OD1 ASP A 10 2.526 3.975 6.952 1.00 6.75 O ATOM 175 OD2 ASP A 10 2.995 6.147 7.145 1.00 7.45 O ATOM 0 H ASP A 10 5.373 4.510 8.061 1.00 2.40 H new ATOM 0 HA ASP A 10 4.019 4.099 10.659 1.00 3.28 H new ATOM 0 HB2 ASP A 10 1.877 4.328 9.431 1.00 4.82 H new ATOM 0 HB3 ASP A 10 2.774 5.826 9.579 1.00 4.82 H new ATOM 180 N TRP A 11 4.644 2.167 8.131 1.00 2.31 N ATOM 181 CA TRP A 11 4.708 0.790 7.661 1.00 1.86 C ATOM 182 C TRP A 11 6.163 0.425 7.345 1.00 1.93 C ATOM 183 O TRP A 11 6.724 0.937 6.375 1.00 2.53 O ATOM 184 CB TRP A 11 3.703 0.675 6.497 1.00 1.72 C ATOM 185 CG TRP A 11 3.684 -0.509 5.572 1.00 1.22 C ATOM 186 CD1 TRP A 11 4.733 -1.234 5.129 1.00 1.07 C ATOM 187 CD2 TRP A 11 2.526 -1.069 4.892 1.00 1.23 C ATOM 188 NE1 TRP A 11 4.310 -2.164 4.205 1.00 1.07 N ATOM 189 CE2 TRP A 11 2.958 -2.075 3.985 1.00 1.09 C ATOM 190 CE3 TRP A 11 1.151 -0.793 4.920 1.00 1.66 C ATOM 191 CZ2 TRP A 11 2.091 -2.675 3.062 1.00 1.38 C ATOM 192 CZ3 TRP A 11 0.263 -1.473 4.072 1.00 1.80 C ATOM 193 CH2 TRP A 11 0.760 -2.254 3.025 1.00 1.67 C ATOM 0 H TRP A 11 5.187 2.808 7.553 1.00 2.31 H new ATOM 0 HA TRP A 11 4.412 0.051 8.406 1.00 1.86 H new ATOM 0 HB2 TRP A 11 2.707 0.748 6.934 1.00 1.72 H new ATOM 0 HB3 TRP A 11 3.843 1.558 5.873 1.00 1.72 H new ATOM 0 HD1 TRP A 11 5.755 -1.104 5.452 1.00 1.07 H new ATOM 0 HE1 TRP A 11 4.924 -2.834 3.743 1.00 1.07 H new ATOM 0 HE3 TRP A 11 0.771 -0.048 5.603 1.00 1.66 H new ATOM 0 HZ2 TRP A 11 2.444 -3.446 2.394 1.00 1.38 H new ATOM 0 HZ3 TRP A 11 -0.803 -1.393 4.228 1.00 1.80 H new ATOM 0 HH2 TRP A 11 0.123 -2.529 2.198 1.00 1.67 H new ATOM 204 N ILE A 12 6.773 -0.493 8.118 1.00 1.94 N ATOM 205 CA ILE A 12 7.947 -1.258 7.684 1.00 1.93 C ATOM 206 C ILE A 12 7.589 -2.694 7.327 1.00 2.00 C ATOM 207 O ILE A 12 8.431 -3.538 7.014 1.00 2.27 O ATOM 208 CB ILE A 12 8.850 -1.300 8.937 1.00 2.52 C ATOM 209 CG1 ILE A 12 9.705 -0.034 8.964 1.00 3.29 C ATOM 210 CG2 ILE A 12 9.602 -2.619 9.216 1.00 2.34 C ATOM 211 CD1 ILE A 12 11.037 -0.187 8.228 1.00 3.89 C ATOM 0 H ILE A 12 6.462 -0.722 9.062 1.00 1.94 H new ATOM 0 HA ILE A 12 8.402 -0.805 6.803 1.00 1.93 H new ATOM 0 HB ILE A 12 8.193 -1.302 9.807 1.00 2.52 H new ATOM 0 HG12 ILE A 12 9.143 0.785 8.516 1.00 3.29 H new ATOM 0 HG13 ILE A 12 9.900 0.242 10.000 1.00 3.29 H new ATOM 0 HG21 ILE A 12 10.198 -2.513 10.122 1.00 2.34 H new ATOM 0 HG22 ILE A 12 8.883 -3.427 9.347 1.00 2.34 H new ATOM 0 HG23 ILE A 12 10.257 -2.849 8.376 1.00 2.34 H new ATOM 0 HD11 ILE A 12 11.594 0.748 8.286 1.00 3.89 H new ATOM 0 HD12 ILE A 12 11.618 -0.985 8.690 1.00 3.89 H new ATOM 0 HD13 ILE A 12 10.849 -0.433 7.183 1.00 3.89 H new ATOM 223 N ASP A 13 6.329 -2.931 7.083 1.00 2.79 N ATOM 224 CA ASP A 13 5.834 -4.275 6.961 1.00 3.83 C ATOM 225 C ASP A 13 5.697 -4.544 5.476 1.00 3.75 C ATOM 226 O ASP A 13 4.620 -4.829 4.973 1.00 5.41 O ATOM 227 CB ASP A 13 4.574 -4.433 7.815 1.00 6.17 C ATOM 228 CG ASP A 13 3.556 -3.360 7.523 1.00 7.05 C ATOM 229 OD1 ASP A 13 3.842 -2.233 7.984 1.00 7.62 O ATOM 230 OD2 ASP A 13 2.551 -3.673 6.868 1.00 7.78 O ATOM 0 H ASP A 13 5.622 -2.205 6.964 1.00 2.79 H new ATOM 0 HA ASP A 13 6.501 -5.041 7.356 1.00 3.83 H new ATOM 0 HB2 ASP A 13 4.132 -5.412 7.631 1.00 6.17 H new ATOM 0 HB3 ASP A 13 4.845 -4.399 8.870 1.00 6.17 H new ATOM 235 N GLU A 14 6.835 -4.521 4.772 1.00 2.59 N ATOM 236 CA GLU A 14 6.909 -5.136 3.458 1.00 3.42 C ATOM 237 C GLU A 14 7.342 -6.593 3.580 1.00 2.36 C ATOM 238 O GLU A 14 8.478 -6.891 3.944 1.00 2.72 O ATOM 239 CB GLU A 14 7.766 -4.351 2.460 1.00 4.77 C ATOM 240 CG GLU A 14 7.151 -4.568 1.071 1.00 6.52 C ATOM 241 CD GLU A 14 7.899 -3.964 -0.093 1.00 8.19 C ATOM 242 OE1 GLU A 14 8.834 -3.164 0.131 1.00 8.43 O ATOM 243 OE2 GLU A 14 7.555 -4.334 -1.235 1.00 9.57 O ATOM 0 H GLU A 14 7.701 -4.088 5.091 1.00 2.59 H new ATOM 0 HA GLU A 14 5.904 -5.111 3.036 1.00 3.42 H new ATOM 0 HB2 GLU A 14 7.780 -3.291 2.714 1.00 4.77 H new ATOM 0 HB3 GLU A 14 8.799 -4.698 2.483 1.00 4.77 H new ATOM 0 HG2 GLU A 14 7.061 -5.641 0.900 1.00 6.52 H new ATOM 0 HG3 GLU A 14 6.140 -4.160 1.077 1.00 6.52 H new ATOM 250 N CYS A 15 6.415 -7.467 3.230 1.00 1.89 N ATOM 251 CA CYS A 15 6.596 -8.885 2.927 1.00 1.02 C ATOM 252 C CYS A 15 6.469 -9.101 1.425 1.00 0.96 C ATOM 253 O CYS A 15 6.518 -8.140 0.654 1.00 1.13 O ATOM 254 CB CYS A 15 5.611 -9.731 3.745 1.00 0.90 C ATOM 255 SG CYS A 15 6.134 -10.331 5.364 1.00 1.90 S ATOM 0 H CYS A 15 5.438 -7.187 3.142 1.00 1.89 H new ATOM 0 HA CYS A 15 7.595 -9.211 3.216 1.00 1.02 H new ATOM 0 HB2 CYS A 15 4.705 -9.142 3.886 1.00 0.90 H new ATOM 0 HB3 CYS A 15 5.337 -10.597 3.142 1.00 0.90 H new ATOM 260 N ASP A 16 6.317 -10.348 0.980 1.00 1.01 N ATOM 261 CA ASP A 16 5.867 -10.678 -0.362 1.00 1.21 C ATOM 262 C ASP A 16 4.901 -11.859 -0.306 1.00 1.25 C ATOM 263 O ASP A 16 4.576 -12.330 0.782 1.00 1.42 O ATOM 264 CB ASP A 16 7.017 -10.852 -1.359 1.00 1.59 C ATOM 265 CG ASP A 16 7.957 -11.974 -1.001 1.00 2.29 C ATOM 266 OD1 ASP A 16 8.935 -11.693 -0.276 1.00 3.38 O ATOM 267 OD2 ASP A 16 7.772 -13.084 -1.540 1.00 3.43 O ATOM 0 H ASP A 16 6.508 -11.168 1.556 1.00 1.01 H new ATOM 0 HA ASP A 16 5.315 -9.827 -0.761 1.00 1.21 H new ATOM 0 HB2 ASP A 16 6.603 -11.037 -2.350 1.00 1.59 H new ATOM 0 HB3 ASP A 16 7.581 -9.921 -1.418 1.00 1.59 H new ATOM 272 N SER A 17 4.392 -12.262 -1.471 1.00 1.45 N ATOM 273 CA SER A 17 3.168 -13.037 -1.640 1.00 1.61 C ATOM 274 C SER A 17 2.937 -14.103 -0.566 1.00 1.73 C ATOM 275 O SER A 17 3.768 -14.990 -0.365 1.00 1.97 O ATOM 276 CB SER A 17 3.120 -13.642 -3.051 1.00 2.04 C ATOM 277 OG SER A 17 4.427 -13.821 -3.575 1.00 2.64 O ATOM 0 H SER A 17 4.844 -12.046 -2.360 1.00 1.45 H new ATOM 0 HA SER A 17 2.343 -12.336 -1.513 1.00 1.61 H new ATOM 0 HB2 SER A 17 2.602 -14.601 -3.022 1.00 2.04 H new ATOM 0 HB3 SER A 17 2.547 -12.990 -3.710 1.00 2.04 H new ATOM 0 HG SER A 17 4.369 -14.209 -4.473 1.00 2.64 H new ATOM 283 N ASN A 18 1.788 -14.018 0.103 1.00 1.91 N ATOM 284 CA ASN A 18 1.250 -14.977 1.061 1.00 2.32 C ATOM 285 C ASN A 18 1.855 -14.772 2.448 1.00 2.08 C ATOM 286 O ASN A 18 1.209 -15.077 3.452 1.00 2.51 O ATOM 287 CB ASN A 18 1.409 -16.426 0.570 1.00 2.85 C ATOM 288 CG ASN A 18 0.438 -17.436 1.184 1.00 3.67 C ATOM 289 OD1 ASN A 18 0.266 -18.516 0.620 1.00 3.95 O ATOM 290 ND2 ASN A 18 -0.220 -17.142 2.297 1.00 4.70 N ATOM 0 H ASN A 18 1.166 -13.219 -0.021 1.00 1.91 H new ATOM 0 HA ASN A 18 0.179 -14.792 1.145 1.00 2.32 H new ATOM 0 HB2 ASN A 18 1.285 -16.441 -0.513 1.00 2.85 H new ATOM 0 HB3 ASN A 18 2.428 -16.753 0.779 1.00 2.85 H new ATOM 0 HD21 ASN A 18 -0.877 -17.814 2.694 1.00 4.70 H new ATOM 0 HD22 ASN A 18 -0.070 -16.244 2.756 1.00 4.70 H new ATOM 297 N GLU A 19 3.076 -14.247 2.543 1.00 1.73 N ATOM 298 CA GLU A 19 3.675 -13.915 3.817 1.00 1.59 C ATOM 299 C GLU A 19 2.937 -12.683 4.338 1.00 1.77 C ATOM 300 O GLU A 19 2.958 -11.630 3.703 1.00 2.46 O ATOM 301 CB GLU A 19 5.184 -13.699 3.633 1.00 1.55 C ATOM 302 CG GLU A 19 6.003 -14.794 4.326 1.00 1.81 C ATOM 303 CD GLU A 19 7.361 -14.904 3.681 1.00 2.72 C ATOM 304 OE1 GLU A 19 7.431 -15.552 2.611 1.00 3.51 O ATOM 305 OE2 GLU A 19 8.320 -14.319 4.226 1.00 3.70 O ATOM 0 H GLU A 19 3.668 -14.044 1.738 1.00 1.73 H new ATOM 0 HA GLU A 19 3.580 -14.714 4.552 1.00 1.59 H new ATOM 0 HB2 GLU A 19 5.422 -13.685 2.569 1.00 1.55 H new ATOM 0 HB3 GLU A 19 5.464 -12.726 4.036 1.00 1.55 H new ATOM 0 HG2 GLU A 19 6.112 -14.563 5.386 1.00 1.81 H new ATOM 0 HG3 GLU A 19 5.481 -15.748 4.259 1.00 1.81 H new ATOM 312 N GLY A 20 2.244 -12.838 5.463 1.00 2.03 N ATOM 313 CA GLY A 20 1.457 -11.795 6.090 1.00 2.47 C ATOM 314 C GLY A 20 0.315 -11.325 5.197 1.00 1.70 C ATOM 315 O GLY A 20 -0.798 -11.849 5.264 1.00 2.56 O ATOM 0 H GLY A 20 2.218 -13.721 5.974 1.00 2.03 H new ATOM 0 HA2 GLY A 20 1.052 -12.164 7.032 1.00 2.47 H new ATOM 0 HA3 GLY A 20 2.101 -10.949 6.329 1.00 2.47 H new ATOM 319 N GLY A 21 0.593 -10.332 4.368 1.00 1.32 N ATOM 320 CA GLY A 21 -0.398 -9.447 3.811 1.00 1.01 C ATOM 321 C GLY A 21 -1.117 -9.975 2.579 1.00 0.97 C ATOM 322 O GLY A 21 -0.973 -11.139 2.200 1.00 1.38 O ATOM 0 H GLY A 21 1.542 -10.120 4.060 1.00 1.32 H new ATOM 0 HA2 GLY A 21 -1.140 -9.228 4.579 1.00 1.01 H new ATOM 0 HA3 GLY A 21 0.083 -8.503 3.555 1.00 1.01 H new ATOM 326 N GLU A 22 -1.827 -9.058 1.926 1.00 0.95 N ATOM 327 CA GLU A 22 -2.229 -9.106 0.531 1.00 1.16 C ATOM 328 C GLU A 22 -1.830 -7.763 -0.085 1.00 0.97 C ATOM 329 O GLU A 22 -1.205 -6.943 0.593 1.00 0.92 O ATOM 330 CB GLU A 22 -3.727 -9.426 0.390 1.00 1.82 C ATOM 331 CG GLU A 22 -3.886 -10.786 -0.299 1.00 2.96 C ATOM 332 CD GLU A 22 -3.497 -10.769 -1.766 1.00 4.09 C ATOM 333 OE1 GLU A 22 -3.524 -9.690 -2.386 1.00 4.31 O ATOM 334 OE2 GLU A 22 -3.167 -11.847 -2.305 1.00 5.53 O ATOM 0 H GLU A 22 -2.155 -8.211 2.390 1.00 0.95 H new ATOM 0 HA GLU A 22 -1.728 -9.913 -0.004 1.00 1.16 H new ATOM 0 HB2 GLU A 22 -4.202 -9.444 1.371 1.00 1.82 H new ATOM 0 HB3 GLU A 22 -4.224 -8.649 -0.191 1.00 1.82 H new ATOM 0 HG2 GLU A 22 -3.275 -11.523 0.223 1.00 2.96 H new ATOM 0 HG3 GLU A 22 -4.923 -11.111 -0.210 1.00 2.96 H new ATOM 341 N ARG A 23 -2.115 -7.563 -1.369 1.00 1.06 N ATOM 342 CA ARG A 23 -1.386 -6.581 -2.137 1.00 1.04 C ATOM 343 C ARG A 23 -2.103 -5.238 -1.928 1.00 0.96 C ATOM 344 O ARG A 23 -3.325 -5.168 -2.082 1.00 1.17 O ATOM 345 CB ARG A 23 -1.401 -6.997 -3.621 1.00 1.27 C ATOM 346 CG ARG A 23 -0.005 -7.461 -4.034 1.00 1.61 C ATOM 347 CD ARG A 23 0.115 -7.881 -5.502 1.00 2.18 C ATOM 348 NE ARG A 23 1.520 -7.911 -5.945 1.00 2.44 N ATOM 349 CZ ARG A 23 1.908 -8.330 -7.158 1.00 2.96 C ATOM 350 NH1 ARG A 23 0.995 -8.625 -8.081 1.00 3.08 N ATOM 351 NH2 ARG A 23 3.200 -8.479 -7.440 1.00 4.22 N ATOM 0 H ARG A 23 -2.837 -8.065 -1.886 1.00 1.06 H new ATOM 0 HA ARG A 23 -0.345 -6.500 -1.824 1.00 1.04 H new ATOM 0 HB2 ARG A 23 -2.123 -7.798 -3.778 1.00 1.27 H new ATOM 0 HB3 ARG A 23 -1.716 -6.158 -4.242 1.00 1.27 H new ATOM 0 HG2 ARG A 23 0.704 -6.656 -3.840 1.00 1.61 H new ATOM 0 HG3 ARG A 23 0.286 -8.301 -3.404 1.00 1.61 H new ATOM 0 HD2 ARG A 23 -0.331 -8.867 -5.637 1.00 2.18 H new ATOM 0 HD3 ARG A 23 -0.449 -7.188 -6.126 1.00 2.18 H new ATOM 0 HE ARG A 23 2.237 -7.595 -5.292 1.00 2.44 H new ATOM 0 HH11 ARG A 23 0.003 -8.532 -7.865 1.00 3.08 H new ATOM 0 HH12 ARG A 23 1.288 -8.944 -9.004 1.00 3.08 H new ATOM 0 HH21 ARG A 23 3.904 -8.274 -6.731 1.00 4.22 H new ATOM 0 HH22 ARG A 23 3.486 -8.798 -8.365 1.00 4.22 H new ATOM 365 N ALA A 24 -1.356 -4.173 -1.622 1.00 0.83 N ATOM 366 CA ALA A 24 -1.868 -2.813 -1.472 1.00 0.73 C ATOM 367 C ALA A 24 -1.128 -1.863 -2.408 1.00 0.78 C ATOM 368 O ALA A 24 -0.025 -2.183 -2.857 1.00 0.92 O ATOM 369 CB ALA A 24 -1.678 -2.329 -0.033 1.00 0.79 C ATOM 0 H ALA A 24 -0.350 -4.238 -1.468 1.00 0.83 H new ATOM 0 HA ALA A 24 -2.929 -2.822 -1.720 1.00 0.73 H new ATOM 0 HB1 ALA A 24 -2.064 -1.314 0.064 1.00 0.79 H new ATOM 0 HB2 ALA A 24 -2.217 -2.989 0.647 1.00 0.79 H new ATOM 0 HB3 ALA A 24 -0.617 -2.339 0.217 1.00 0.79 H new ATOM 375 N TYR A 25 -1.720 -0.701 -2.689 1.00 0.74 N ATOM 376 CA TYR A 25 -1.085 0.395 -3.405 1.00 0.64 C ATOM 377 C TYR A 25 -1.079 1.615 -2.487 1.00 0.64 C ATOM 378 O TYR A 25 -2.144 2.035 -2.043 1.00 0.68 O ATOM 379 CB TYR A 25 -1.875 0.674 -4.687 1.00 0.58 C ATOM 380 CG TYR A 25 -1.716 -0.413 -5.727 1.00 0.67 C ATOM 381 CD1 TYR A 25 -2.455 -1.609 -5.643 1.00 0.87 C ATOM 382 CD2 TYR A 25 -0.726 -0.276 -6.713 1.00 0.76 C ATOM 383 CE1 TYR A 25 -2.211 -2.652 -6.554 1.00 1.07 C ATOM 384 CE2 TYR A 25 -0.576 -1.268 -7.691 1.00 1.01 C ATOM 385 CZ TYR A 25 -1.302 -2.462 -7.605 1.00 1.13 C ATOM 386 OH TYR A 25 -1.010 -3.471 -8.471 1.00 1.42 O ATOM 0 H TYR A 25 -2.681 -0.496 -2.415 1.00 0.74 H new ATOM 0 HA TYR A 25 -0.060 0.149 -3.682 1.00 0.64 H new ATOM 0 HB2 TYR A 25 -2.931 0.782 -4.440 1.00 0.58 H new ATOM 0 HB3 TYR A 25 -1.548 1.624 -5.109 1.00 0.58 H new ATOM 0 HD1 TYR A 25 -3.209 -1.725 -4.879 1.00 0.87 H new ATOM 0 HD2 TYR A 25 -0.082 0.591 -6.718 1.00 0.76 H new ATOM 0 HE1 TYR A 25 -2.722 -3.597 -6.445 1.00 1.07 H new ATOM 0 HE2 TYR A 25 0.103 -1.111 -8.516 1.00 1.01 H new ATOM 0 HH TYR A 25 -0.361 -3.155 -9.134 1.00 1.42 H new ATOM 396 N PHE A 26 0.106 2.151 -2.195 1.00 0.68 N ATOM 397 CA PHE A 26 0.375 3.324 -1.352 1.00 0.72 C ATOM 398 C PHE A 26 1.293 4.226 -2.179 1.00 0.73 C ATOM 399 O PHE A 26 1.508 3.963 -3.361 1.00 0.84 O ATOM 400 CB PHE A 26 1.044 2.945 -0.016 1.00 0.88 C ATOM 401 CG PHE A 26 0.160 2.469 1.130 1.00 0.96 C ATOM 402 CD1 PHE A 26 -0.815 1.469 0.948 1.00 1.47 C ATOM 403 CD2 PHE A 26 0.480 2.871 2.444 1.00 1.54 C ATOM 404 CE1 PHE A 26 -1.351 0.793 2.051 1.00 1.48 C ATOM 405 CE2 PHE A 26 -0.113 2.239 3.548 1.00 1.68 C ATOM 406 CZ PHE A 26 -1.037 1.204 3.349 1.00 1.22 C ATOM 0 H PHE A 26 0.967 1.751 -2.566 1.00 0.68 H new ATOM 0 HA PHE A 26 -0.556 3.821 -1.081 1.00 0.72 H new ATOM 0 HB2 PHE A 26 1.772 2.160 -0.221 1.00 0.88 H new ATOM 0 HB3 PHE A 26 1.601 3.814 0.334 1.00 0.88 H new ATOM 0 HD1 PHE A 26 -1.151 1.222 -0.048 1.00 1.47 H new ATOM 0 HD2 PHE A 26 1.187 3.672 2.602 1.00 1.54 H new ATOM 0 HE1 PHE A 26 -2.010 -0.049 1.898 1.00 1.48 H new ATOM 0 HE2 PHE A 26 0.142 2.550 4.550 1.00 1.68 H new ATOM 0 HZ PHE A 26 -1.505 0.726 4.197 1.00 1.22 H new ATOM 416 N ARG A 27 1.866 5.284 -1.609 1.00 0.89 N ATOM 417 CA ARG A 27 2.471 6.350 -2.379 1.00 0.84 C ATOM 418 C ARG A 27 3.440 7.100 -1.487 1.00 1.36 C ATOM 419 O ARG A 27 3.150 7.462 -0.349 1.00 2.11 O ATOM 420 CB ARG A 27 1.364 7.280 -2.891 1.00 1.61 C ATOM 421 CG ARG A 27 1.811 8.649 -3.428 1.00 1.78 C ATOM 422 CD ARG A 27 2.152 9.663 -2.321 1.00 1.99 C ATOM 423 NE ARG A 27 1.538 10.977 -2.562 1.00 2.79 N ATOM 424 CZ ARG A 27 1.477 11.974 -1.667 1.00 3.54 C ATOM 425 NH1 ARG A 27 2.005 11.783 -0.456 1.00 4.20 N ATOM 426 NH2 ARG A 27 0.894 13.129 -1.983 1.00 4.61 N ATOM 0 H ARG A 27 1.920 5.419 -0.599 1.00 0.89 H new ATOM 0 HA ARG A 27 3.016 5.953 -3.236 1.00 0.84 H new ATOM 0 HB2 ARG A 27 0.824 6.763 -3.684 1.00 1.61 H new ATOM 0 HB3 ARG A 27 0.656 7.447 -2.079 1.00 1.61 H new ATOM 0 HG2 ARG A 27 2.684 8.512 -4.066 1.00 1.78 H new ATOM 0 HG3 ARG A 27 1.020 9.060 -4.055 1.00 1.78 H new ATOM 0 HD2 ARG A 27 1.813 9.276 -1.360 1.00 1.99 H new ATOM 0 HD3 ARG A 27 3.234 9.776 -2.255 1.00 1.99 H new ATOM 0 HE ARG A 27 1.127 11.143 -3.481 1.00 2.79 H new ATOM 0 HH11 ARG A 27 2.444 10.892 -0.226 1.00 4.20 H new ATOM 0 HH12 ARG A 27 1.969 12.528 0.239 1.00 4.20 H new ATOM 0 HH21 ARG A 27 0.490 13.260 -2.911 1.00 4.61 H new ATOM 0 HH22 ARG A 27 0.851 13.883 -1.297 1.00 4.61 H new ATOM 440 N ASN A 28 4.620 7.324 -2.051 1.00 1.74 N ATOM 441 CA ASN A 28 5.680 8.126 -1.472 1.00 2.61 C ATOM 442 C ASN A 28 5.940 9.296 -2.413 1.00 2.17 C ATOM 443 O ASN A 28 5.366 9.366 -3.502 1.00 1.72 O ATOM 444 CB ASN A 28 6.926 7.268 -1.216 1.00 3.61 C ATOM 445 CG ASN A 28 7.577 6.707 -2.478 1.00 3.54 C ATOM 446 OD1 ASN A 28 7.411 7.245 -3.567 1.00 3.22 O ATOM 447 ND2 ASN A 28 8.323 5.621 -2.340 1.00 4.60 N ATOM 0 H ASN A 28 4.871 6.935 -2.960 1.00 1.74 H new ATOM 0 HA ASN A 28 5.392 8.521 -0.498 1.00 2.61 H new ATOM 0 HB2 ASN A 28 7.661 7.868 -0.679 1.00 3.61 H new ATOM 0 HB3 ASN A 28 6.653 6.439 -0.563 1.00 3.61 H new ATOM 0 HD21 ASN A 28 8.779 5.209 -3.154 1.00 4.60 H new ATOM 0 HD22 ASN A 28 8.441 5.197 -1.420 1.00 4.60 H new ATOM 454 N GLY A 29 6.767 10.252 -2.007 1.00 2.95 N ATOM 455 CA GLY A 29 6.933 11.476 -2.771 1.00 3.18 C ATOM 456 C GLY A 29 7.839 11.307 -3.989 1.00 2.56 C ATOM 457 O GLY A 29 8.473 12.278 -4.400 1.00 3.09 O ATOM 0 H GLY A 29 7.329 10.201 -1.157 1.00 2.95 H new ATOM 0 HA2 GLY A 29 5.955 11.827 -3.100 1.00 3.18 H new ATOM 0 HA3 GLY A 29 7.347 12.248 -2.123 1.00 3.18 H new ATOM 461 N LYS A 30 7.911 10.126 -4.605 1.00 1.89 N ATOM 462 CA LYS A 30 8.874 9.881 -5.655 1.00 1.88 C ATOM 463 C LYS A 30 8.296 10.472 -6.934 1.00 1.54 C ATOM 464 O LYS A 30 8.741 11.528 -7.375 1.00 1.97 O ATOM 465 CB LYS A 30 9.122 8.371 -5.733 1.00 2.61 C ATOM 466 CG LYS A 30 10.001 7.997 -6.917 1.00 3.32 C ATOM 467 CD LYS A 30 10.521 6.569 -6.725 1.00 4.24 C ATOM 468 CE LYS A 30 11.056 5.973 -8.030 1.00 4.93 C ATOM 469 NZ LYS A 30 12.134 6.768 -8.650 1.00 5.13 N ATOM 0 H LYS A 30 7.310 9.331 -4.388 1.00 1.89 H new ATOM 0 HA LYS A 30 9.842 10.350 -5.475 1.00 1.88 H new ATOM 0 HB2 LYS A 30 9.594 8.033 -4.810 1.00 2.61 H new ATOM 0 HB3 LYS A 30 8.167 7.851 -5.812 1.00 2.61 H new ATOM 0 HG2 LYS A 30 9.433 8.069 -7.844 1.00 3.32 H new ATOM 0 HG3 LYS A 30 10.836 8.693 -7.000 1.00 3.32 H new ATOM 0 HD2 LYS A 30 11.312 6.569 -5.975 1.00 4.24 H new ATOM 0 HD3 LYS A 30 9.718 5.939 -6.341 1.00 4.24 H new ATOM 0 HE2 LYS A 30 11.426 4.967 -7.834 1.00 4.93 H new ATOM 0 HE3 LYS A 30 10.234 5.878 -8.739 1.00 4.93 H new ATOM 0 HZ1 LYS A 30 12.481 6.279 -9.500 1.00 5.13 H new ATOM 0 HZ2 LYS A 30 11.767 7.704 -8.915 1.00 5.13 H new ATOM 0 HZ3 LYS A 30 12.915 6.881 -7.973 1.00 5.13 H new ATOM 483 N GLY A 31 7.271 9.842 -7.493 1.00 1.32 N ATOM 484 CA GLY A 31 6.566 10.382 -8.643 1.00 1.49 C ATOM 485 C GLY A 31 5.533 9.381 -9.132 1.00 1.32 C ATOM 486 O GLY A 31 5.374 9.178 -10.335 1.00 1.84 O ATOM 0 H GLY A 31 6.908 8.948 -7.163 1.00 1.32 H new ATOM 0 HA2 GLY A 31 6.079 11.319 -8.375 1.00 1.49 H new ATOM 0 HA3 GLY A 31 7.273 10.608 -9.441 1.00 1.49 H new ATOM 490 N GLY A 32 4.833 8.735 -8.205 1.00 1.12 N ATOM 491 CA GLY A 32 3.919 7.657 -8.522 1.00 1.01 C ATOM 492 C GLY A 32 3.598 6.909 -7.240 1.00 0.83 C ATOM 493 O GLY A 32 4.077 7.288 -6.169 1.00 1.04 O ATOM 0 H GLY A 32 4.888 8.950 -7.209 1.00 1.12 H new ATOM 0 HA2 GLY A 32 3.007 8.052 -8.969 1.00 1.01 H new ATOM 0 HA3 GLY A 32 4.366 6.983 -9.253 1.00 1.01 H new ATOM 497 N CYS A 33 2.779 5.869 -7.355 1.00 0.65 N ATOM 498 CA CYS A 33 2.449 4.991 -6.241 1.00 0.56 C ATOM 499 C CYS A 33 3.462 3.853 -6.206 1.00 0.72 C ATOM 500 O CYS A 33 4.359 3.778 -7.055 1.00 1.25 O ATOM 501 CB CYS A 33 1.010 4.466 -6.380 1.00 0.61 C ATOM 502 SG CYS A 33 -0.241 5.680 -5.926 1.00 0.75 S ATOM 0 H CYS A 33 2.323 5.611 -8.230 1.00 0.65 H new ATOM 0 HA CYS A 33 2.499 5.539 -5.300 1.00 0.56 H new ATOM 0 HB2 CYS A 33 0.844 4.152 -7.410 1.00 0.61 H new ATOM 0 HB3 CYS A 33 0.892 3.582 -5.754 1.00 0.61 H new ATOM 507 N ASP A 34 3.334 2.963 -5.229 1.00 0.93 N ATOM 508 CA ASP A 34 4.159 1.781 -5.089 1.00 1.16 C ATOM 509 C ASP A 34 3.284 0.623 -4.632 1.00 1.05 C ATOM 510 O ASP A 34 2.305 0.844 -3.914 1.00 1.55 O ATOM 511 CB ASP A 34 5.281 2.056 -4.088 1.00 1.62 C ATOM 512 CG ASP A 34 6.248 0.899 -4.030 1.00 2.34 C ATOM 513 OD1 ASP A 34 6.562 0.358 -5.109 1.00 2.88 O ATOM 514 OD2 ASP A 34 6.740 0.628 -2.916 1.00 3.23 O ATOM 0 H ASP A 34 2.632 3.051 -4.494 1.00 0.93 H new ATOM 0 HA ASP A 34 4.616 1.520 -6.044 1.00 1.16 H new ATOM 0 HB2 ASP A 34 5.812 2.965 -4.372 1.00 1.62 H new ATOM 0 HB3 ASP A 34 4.857 2.230 -3.099 1.00 1.62 H new ATOM 519 N SER A 35 3.612 -0.581 -5.095 1.00 1.32 N ATOM 520 CA SER A 35 2.769 -1.760 -4.982 1.00 1.50 C ATOM 521 C SER A 35 3.499 -2.819 -4.156 1.00 1.89 C ATOM 522 O SER A 35 4.588 -3.257 -4.527 1.00 2.78 O ATOM 523 CB SER A 35 2.423 -2.297 -6.376 1.00 1.63 C ATOM 524 OG SER A 35 2.561 -1.322 -7.403 1.00 2.37 O ATOM 0 H SER A 35 4.495 -0.764 -5.571 1.00 1.32 H new ATOM 0 HA SER A 35 1.836 -1.500 -4.481 1.00 1.50 H new ATOM 0 HB2 SER A 35 3.068 -3.146 -6.601 1.00 1.63 H new ATOM 0 HB3 SER A 35 1.398 -2.668 -6.371 1.00 1.63 H new ATOM 0 HG SER A 35 1.675 -1.071 -7.737 1.00 2.37 H new ATOM 530 N PHE A 36 2.922 -3.244 -3.041 1.00 1.46 N ATOM 531 CA PHE A 36 3.586 -4.030 -2.025 1.00 1.55 C ATOM 532 C PHE A 36 2.590 -4.946 -1.334 1.00 1.16 C ATOM 533 O PHE A 36 1.411 -4.942 -1.697 1.00 1.20 O ATOM 534 CB PHE A 36 4.312 -3.127 -1.024 1.00 1.89 C ATOM 535 CG PHE A 36 3.620 -1.984 -0.313 1.00 1.38 C ATOM 536 CD1 PHE A 36 2.506 -1.286 -0.821 1.00 2.31 C ATOM 537 CD2 PHE A 36 4.216 -1.533 0.874 1.00 1.53 C ATOM 538 CE1 PHE A 36 1.815 -0.400 0.008 1.00 2.84 C ATOM 539 CE2 PHE A 36 3.658 -0.454 1.566 1.00 1.87 C ATOM 540 CZ PHE A 36 2.379 -0.005 1.229 1.00 2.51 C ATOM 0 H PHE A 36 1.948 -3.042 -2.817 1.00 1.46 H new ATOM 0 HA PHE A 36 4.340 -4.655 -2.503 1.00 1.55 H new ATOM 0 HB2 PHE A 36 4.714 -3.780 -0.249 1.00 1.89 H new ATOM 0 HB3 PHE A 36 5.163 -2.697 -1.552 1.00 1.89 H new ATOM 0 HD1 PHE A 36 2.189 -1.435 -1.843 1.00 2.31 H new ATOM 0 HD2 PHE A 36 5.104 -2.018 1.252 1.00 1.53 H new ATOM 0 HE1 PHE A 36 0.849 -0.020 -0.291 1.00 2.84 H new ATOM 0 HE2 PHE A 36 4.213 0.030 2.357 1.00 1.87 H new ATOM 0 HZ PHE A 36 1.831 0.639 1.901 1.00 2.51 H new ATOM 550 N TRP A 37 3.099 -5.739 -0.392 1.00 1.02 N ATOM 551 CA TRP A 37 2.419 -6.734 0.404 1.00 0.94 C ATOM 552 C TRP A 37 2.660 -6.375 1.866 1.00 0.87 C ATOM 553 O TRP A 37 3.812 -6.156 2.244 1.00 1.13 O ATOM 554 CB TRP A 37 3.085 -8.075 0.132 1.00 1.17 C ATOM 555 CG TRP A 37 3.158 -8.480 -1.302 1.00 1.66 C ATOM 556 CD1 TRP A 37 4.117 -8.142 -2.193 1.00 2.38 C ATOM 557 CD2 TRP A 37 2.241 -9.344 -2.009 1.00 1.86 C ATOM 558 NE1 TRP A 37 3.867 -8.779 -3.389 1.00 2.98 N ATOM 559 CE2 TRP A 37 2.725 -9.542 -3.332 1.00 2.67 C ATOM 560 CE3 TRP A 37 1.019 -9.945 -1.666 1.00 1.58 C ATOM 561 CZ2 TRP A 37 2.045 -10.333 -4.267 1.00 3.01 C ATOM 562 CZ3 TRP A 37 0.297 -10.684 -2.617 1.00 1.96 C ATOM 563 CH2 TRP A 37 0.830 -10.923 -3.894 1.00 2.68 C ATOM 0 H TRP A 37 4.089 -5.689 -0.153 1.00 1.02 H new ATOM 0 HA TRP A 37 1.354 -6.777 0.175 1.00 0.94 H new ATOM 0 HB2 TRP A 37 4.098 -8.046 0.535 1.00 1.17 H new ATOM 0 HB3 TRP A 37 2.546 -8.846 0.682 1.00 1.17 H new ATOM 0 HD1 TRP A 37 4.947 -7.479 -1.998 1.00 2.38 H new ATOM 0 HE1 TRP A 37 4.458 -8.695 -4.216 1.00 2.98 H new ATOM 0 HE3 TRP A 37 0.632 -9.838 -0.664 1.00 1.58 H new ATOM 0 HZ2 TRP A 37 2.450 -10.485 -5.257 1.00 3.01 H new ATOM 0 HZ3 TRP A 37 -0.678 -11.073 -2.364 1.00 1.96 H new ATOM 0 HH2 TRP A 37 0.304 -11.561 -4.588 1.00 2.68 H new ATOM 574 N ILE A 38 1.592 -6.313 2.653 1.00 0.75 N ATOM 575 CA ILE A 38 1.651 -6.054 4.090 1.00 0.86 C ATOM 576 C ILE A 38 2.440 -7.225 4.722 1.00 1.16 C ATOM 577 O ILE A 38 2.426 -8.323 4.163 1.00 2.58 O ATOM 578 CB ILE A 38 0.195 -5.882 4.603 1.00 0.97 C ATOM 579 CG1 ILE A 38 -0.596 -4.871 3.745 1.00 0.75 C ATOM 580 CG2 ILE A 38 0.138 -5.364 6.042 1.00 1.34 C ATOM 581 CD1 ILE A 38 -2.076 -5.130 3.527 1.00 1.33 C ATOM 0 H ILE A 38 0.642 -6.444 2.305 1.00 0.75 H new ATOM 0 HA ILE A 38 2.172 -5.136 4.363 1.00 0.86 H new ATOM 0 HB ILE A 38 -0.243 -6.878 4.542 1.00 0.97 H new ATOM 0 HG12 ILE A 38 -0.493 -3.888 4.205 1.00 0.75 H new ATOM 0 HG13 ILE A 38 -0.118 -4.816 2.767 1.00 0.75 H new ATOM 0 HG21 ILE A 38 -0.902 -5.262 6.351 1.00 1.34 H new ATOM 0 HG22 ILE A 38 0.645 -6.067 6.702 1.00 1.34 H new ATOM 0 HG23 ILE A 38 0.630 -4.393 6.099 1.00 1.34 H new ATOM 0 HD11 ILE A 38 -2.496 -4.338 2.907 1.00 1.33 H new ATOM 0 HD12 ILE A 38 -2.208 -6.090 3.028 1.00 1.33 H new ATOM 0 HD13 ILE A 38 -2.588 -5.148 4.489 1.00 1.33 H new ATOM 593 N CYS A 39 3.170 -7.030 5.823 1.00 0.86 N ATOM 594 CA CYS A 39 3.966 -8.076 6.503 1.00 0.94 C ATOM 595 C CYS A 39 3.333 -8.313 7.875 1.00 1.30 C ATOM 596 O CYS A 39 2.727 -7.389 8.403 1.00 1.57 O ATOM 597 CB CYS A 39 5.436 -7.610 6.684 1.00 1.17 C ATOM 598 SG CYS A 39 6.831 -8.731 6.492 1.00 1.55 S ATOM 0 H CYS A 39 3.231 -6.122 6.284 1.00 0.86 H new ATOM 0 HA CYS A 39 3.971 -8.990 5.909 1.00 0.94 H new ATOM 0 HB2 CYS A 39 5.593 -6.792 5.982 1.00 1.17 H new ATOM 0 HB3 CYS A 39 5.509 -7.188 7.686 1.00 1.17 H new ATOM 603 N PRO A 40 3.414 -9.503 8.488 1.00 1.42 N ATOM 604 CA PRO A 40 2.574 -9.858 9.628 1.00 1.63 C ATOM 605 C PRO A 40 2.846 -8.977 10.848 1.00 1.76 C ATOM 606 O PRO A 40 1.969 -8.805 11.691 1.00 1.91 O ATOM 607 CB PRO A 40 2.871 -11.333 9.905 1.00 1.80 C ATOM 608 CG PRO A 40 4.281 -11.539 9.356 1.00 1.88 C ATOM 609 CD PRO A 40 4.383 -10.538 8.205 1.00 1.47 C ATOM 0 HA PRO A 40 1.519 -9.697 9.408 1.00 1.63 H new ATOM 0 HB2 PRO A 40 2.822 -11.556 10.971 1.00 1.80 H new ATOM 0 HB3 PRO A 40 2.151 -11.984 9.409 1.00 1.80 H new ATOM 0 HG2 PRO A 40 5.037 -11.349 10.118 1.00 1.88 H new ATOM 0 HG3 PRO A 40 4.428 -12.562 9.009 1.00 1.88 H new ATOM 0 HD2 PRO A 40 5.389 -10.123 8.137 1.00 1.47 H new ATOM 0 HD3 PRO A 40 4.172 -11.019 7.250 1.00 1.47 H new ATOM 617 N GLU A 41 4.053 -8.411 10.926 1.00 1.77 N ATOM 618 CA GLU A 41 4.454 -7.431 11.913 1.00 1.96 C ATOM 619 C GLU A 41 3.374 -6.364 12.141 1.00 1.79 C ATOM 620 O GLU A 41 3.206 -5.903 13.274 1.00 2.33 O ATOM 621 CB GLU A 41 5.785 -6.819 11.448 1.00 2.07 C ATOM 622 CG GLU A 41 6.310 -5.837 12.499 1.00 2.52 C ATOM 623 CD GLU A 41 7.772 -5.477 12.365 1.00 3.68 C ATOM 624 OE1 GLU A 41 8.516 -6.248 11.724 1.00 4.42 O ATOM 625 OE2 GLU A 41 8.194 -4.500 13.018 1.00 4.58 O ATOM 0 H GLU A 41 4.801 -8.639 10.272 1.00 1.77 H new ATOM 0 HA GLU A 41 4.587 -7.913 12.881 1.00 1.96 H new ATOM 0 HB2 GLU A 41 6.517 -7.608 11.279 1.00 2.07 H new ATOM 0 HB3 GLU A 41 5.645 -6.305 10.497 1.00 2.07 H new ATOM 0 HG2 GLU A 41 5.720 -4.922 12.446 1.00 2.52 H new ATOM 0 HG3 GLU A 41 6.146 -6.265 13.488 1.00 2.52 H new ATOM 632 N ASP A 42 2.651 -5.963 11.096 1.00 1.21 N ATOM 633 CA ASP A 42 1.550 -5.022 11.208 1.00 1.11 C ATOM 634 C ASP A 42 0.403 -5.489 10.324 1.00 1.16 C ATOM 635 O ASP A 42 0.553 -6.349 9.460 1.00 2.31 O ATOM 636 CB ASP A 42 2.009 -3.615 10.791 1.00 1.37 C ATOM 637 CG ASP A 42 2.332 -2.739 11.974 1.00 2.02 C ATOM 638 OD1 ASP A 42 1.376 -2.223 12.589 1.00 2.90 O ATOM 639 OD2 ASP A 42 3.529 -2.557 12.288 1.00 2.77 O ATOM 0 H ASP A 42 2.818 -6.287 10.144 1.00 1.21 H new ATOM 0 HA ASP A 42 1.213 -4.978 12.244 1.00 1.11 H new ATOM 0 HB2 ASP A 42 2.889 -3.698 10.153 1.00 1.37 H new ATOM 0 HB3 ASP A 42 1.227 -3.143 10.196 1.00 1.37 H new ATOM 644 N HIS A 43 -0.764 -4.899 10.536 1.00 1.09 N ATOM 645 CA HIS A 43 -1.837 -4.884 9.583 1.00 1.38 C ATOM 646 C HIS A 43 -2.304 -3.451 9.346 1.00 1.84 C ATOM 647 O HIS A 43 -2.921 -3.183 8.328 1.00 3.24 O ATOM 648 CB HIS A 43 -2.940 -5.803 10.100 1.00 1.65 C ATOM 649 CG HIS A 43 -2.675 -7.270 9.853 1.00 1.39 C ATOM 650 ND1 HIS A 43 -3.005 -8.302 10.697 1.00 1.88 N ATOM 651 CD2 HIS A 43 -2.001 -7.818 8.794 1.00 1.29 C ATOM 652 CE1 HIS A 43 -2.538 -9.437 10.156 1.00 2.06 C ATOM 653 NE2 HIS A 43 -1.915 -9.203 8.983 1.00 1.65 N ATOM 0 H HIS A 43 -0.985 -4.408 11.402 1.00 1.09 H new ATOM 0 HA HIS A 43 -1.515 -5.258 8.611 1.00 1.38 H new ATOM 0 HB2 HIS A 43 -3.064 -5.641 11.171 1.00 1.65 H new ATOM 0 HB3 HIS A 43 -3.882 -5.528 9.625 1.00 1.65 H new ATOM 0 HD2 HIS A 43 -1.602 -7.272 7.952 1.00 1.29 H new ATOM 0 HE1 HIS A 43 -2.647 -10.414 10.603 1.00 2.06 H new ATOM 0 HE2 HIS A 43 -1.476 -9.887 8.367 1.00 1.65 H new ATOM 661 N THR A 44 -2.034 -2.518 10.260 1.00 1.32 N ATOM 662 CA THR A 44 -2.380 -1.110 10.201 1.00 1.55 C ATOM 663 C THR A 44 -3.858 -0.927 9.835 1.00 1.60 C ATOM 664 O THR A 44 -4.227 0.055 9.186 1.00 1.75 O ATOM 665 CB THR A 44 -1.350 -0.348 9.325 1.00 1.55 C ATOM 666 OG1 THR A 44 -1.699 1.019 9.233 1.00 1.88 O ATOM 667 CG2 THR A 44 -1.093 -0.876 7.903 1.00 1.31 C ATOM 0 H THR A 44 -1.533 -2.749 11.118 1.00 1.32 H new ATOM 0 HA THR A 44 -2.300 -0.646 11.184 1.00 1.55 H new ATOM 0 HB THR A 44 -0.415 -0.515 9.860 1.00 1.55 H new ATOM 0 HG1 THR A 44 -2.675 1.107 9.219 1.00 1.88 H new ATOM 0 HG21 THR A 44 -0.352 -0.247 7.410 1.00 1.31 H new ATOM 0 HG22 THR A 44 -0.722 -1.899 7.956 1.00 1.31 H new ATOM 0 HG23 THR A 44 -2.023 -0.857 7.334 1.00 1.31 H new ATOM 675 N GLY A 45 -4.708 -1.906 10.158 1.00 1.66 N ATOM 676 CA GLY A 45 -6.031 -2.048 9.565 1.00 1.78 C ATOM 677 C GLY A 45 -6.013 -2.348 8.052 1.00 1.72 C ATOM 678 O GLY A 45 -6.948 -2.984 7.563 1.00 2.24 O ATOM 0 H GLY A 45 -4.490 -2.627 10.846 1.00 1.66 H new ATOM 0 HA2 GLY A 45 -6.563 -2.850 10.077 1.00 1.78 H new ATOM 0 HA3 GLY A 45 -6.595 -1.131 9.736 1.00 1.78 H new ATOM 682 N ALA A 46 -5.008 -1.857 7.315 1.00 1.52 N ATOM 683 CA ALA A 46 -4.769 -1.995 5.884 1.00 1.49 C ATOM 684 C ALA A 46 -6.055 -2.111 5.063 1.00 1.09 C ATOM 685 O ALA A 46 -6.434 -3.197 4.625 1.00 1.54 O ATOM 686 CB ALA A 46 -3.716 -3.067 5.581 1.00 2.14 C ATOM 0 H ALA A 46 -4.275 -1.301 7.754 1.00 1.52 H new ATOM 0 HA ALA A 46 -4.331 -1.057 5.543 1.00 1.49 H new ATOM 0 HB1 ALA A 46 -3.568 -3.137 4.503 1.00 2.14 H new ATOM 0 HB2 ALA A 46 -2.774 -2.798 6.060 1.00 2.14 H new ATOM 0 HB3 ALA A 46 -4.056 -4.029 5.964 1.00 2.14 H new ATOM 692 N ASP A 47 -6.726 -0.979 4.849 1.00 1.04 N ATOM 693 CA ASP A 47 -7.886 -0.908 3.959 1.00 1.40 C ATOM 694 C ASP A 47 -7.416 -0.697 2.511 1.00 1.79 C ATOM 695 O ASP A 47 -7.646 -1.535 1.644 1.00 3.48 O ATOM 696 CB ASP A 47 -8.849 0.193 4.423 1.00 2.01 C ATOM 697 CG ASP A 47 -10.245 -0.080 3.924 1.00 2.67 C ATOM 698 OD1 ASP A 47 -10.453 -0.059 2.700 1.00 3.28 O ATOM 699 OD2 ASP A 47 -11.141 -0.314 4.761 1.00 3.49 O ATOM 0 H ASP A 47 -6.483 -0.090 5.285 1.00 1.04 H new ATOM 0 HA ASP A 47 -8.435 -1.849 3.996 1.00 1.40 H new ATOM 0 HB2 ASP A 47 -8.850 0.248 5.512 1.00 2.01 H new ATOM 0 HB3 ASP A 47 -8.508 1.161 4.055 1.00 2.01 H new ATOM 704 N TYR A 48 -6.678 0.403 2.327 1.00 0.95 N ATOM 705 CA TYR A 48 -5.936 0.856 1.146 1.00 0.94 C ATOM 706 C TYR A 48 -6.718 0.827 -0.177 1.00 0.86 C ATOM 707 O TYR A 48 -7.943 0.722 -0.192 1.00 1.03 O ATOM 708 CB TYR A 48 -4.563 0.164 1.104 1.00 0.99 C ATOM 709 CG TYR A 48 -4.643 -1.331 0.988 1.00 2.32 C ATOM 710 CD1 TYR A 48 -5.021 -1.921 -0.225 1.00 3.57 C ATOM 711 CD2 TYR A 48 -4.494 -2.122 2.134 1.00 3.55 C ATOM 712 CE1 TYR A 48 -5.419 -3.259 -0.253 1.00 5.02 C ATOM 713 CE2 TYR A 48 -4.896 -3.466 2.103 1.00 4.96 C ATOM 714 CZ TYR A 48 -5.464 -3.990 0.942 1.00 5.45 C ATOM 715 OH TYR A 48 -5.903 -5.278 0.938 1.00 7.04 O ATOM 0 H TYR A 48 -6.575 1.073 3.089 1.00 0.95 H new ATOM 0 HA TYR A 48 -5.768 1.927 1.260 1.00 0.94 H new ATOM 0 HB2 TYR A 48 -3.995 0.555 0.260 1.00 0.99 H new ATOM 0 HB3 TYR A 48 -4.009 0.420 2.007 1.00 0.99 H new ATOM 0 HD1 TYR A 48 -5.005 -1.342 -1.137 1.00 3.57 H new ATOM 0 HD2 TYR A 48 -4.073 -1.701 3.035 1.00 3.55 H new ATOM 0 HE1 TYR A 48 -5.690 -3.727 -1.188 1.00 5.02 H new ATOM 0 HE2 TYR A 48 -4.766 -4.092 2.974 1.00 4.96 H new ATOM 0 HH TYR A 48 -5.869 -5.638 1.849 1.00 7.04 H new ATOM 725 N TYR A 49 -6.005 1.018 -1.292 1.00 1.06 N ATOM 726 CA TYR A 49 -6.533 1.121 -2.646 1.00 0.97 C ATOM 727 C TYR A 49 -5.996 -0.075 -3.441 1.00 1.04 C ATOM 728 O TYR A 49 -4.804 -0.369 -3.348 1.00 1.08 O ATOM 729 CB TYR A 49 -6.038 2.440 -3.263 1.00 0.91 C ATOM 730 CG TYR A 49 -6.106 3.647 -2.339 1.00 0.76 C ATOM 731 CD1 TYR A 49 -7.331 4.293 -2.087 1.00 0.94 C ATOM 732 CD2 TYR A 49 -4.952 4.059 -1.645 1.00 1.16 C ATOM 733 CE1 TYR A 49 -7.392 5.348 -1.156 1.00 1.32 C ATOM 734 CE2 TYR A 49 -5.021 5.087 -0.691 1.00 1.61 C ATOM 735 CZ TYR A 49 -6.243 5.727 -0.440 1.00 1.63 C ATOM 736 OH TYR A 49 -6.316 6.722 0.491 1.00 2.21 O ATOM 0 H TYR A 49 -4.989 1.109 -1.267 1.00 1.06 H new ATOM 0 HA TYR A 49 -7.623 1.114 -2.656 1.00 0.97 H new ATOM 0 HB2 TYR A 49 -5.006 2.307 -3.587 1.00 0.91 H new ATOM 0 HB3 TYR A 49 -6.628 2.650 -4.155 1.00 0.91 H new ATOM 0 HD1 TYR A 49 -8.224 3.980 -2.607 1.00 0.94 H new ATOM 0 HD2 TYR A 49 -4.006 3.580 -1.848 1.00 1.16 H new ATOM 0 HE1 TYR A 49 -8.324 5.868 -0.992 1.00 1.32 H new ATOM 0 HE2 TYR A 49 -4.134 5.384 -0.151 1.00 1.61 H new ATOM 0 HH TYR A 49 -5.433 6.858 0.894 1.00 2.21 H new ATOM 746 N SER A 50 -6.838 -0.794 -4.184 1.00 1.19 N ATOM 747 CA SER A 50 -6.451 -2.055 -4.812 1.00 1.33 C ATOM 748 C SER A 50 -5.913 -1.898 -6.237 1.00 1.34 C ATOM 749 O SER A 50 -5.336 -2.855 -6.760 1.00 1.56 O ATOM 750 CB SER A 50 -7.650 -3.003 -4.788 1.00 1.55 C ATOM 751 OG SER A 50 -8.816 -2.288 -5.163 1.00 1.61 O ATOM 0 H SER A 50 -7.803 -0.519 -4.366 1.00 1.19 H new ATOM 0 HA SER A 50 -5.622 -2.466 -4.236 1.00 1.33 H new ATOM 0 HB2 SER A 50 -7.484 -3.836 -5.471 1.00 1.55 H new ATOM 0 HB3 SER A 50 -7.774 -3.427 -3.792 1.00 1.55 H new ATOM 0 HG SER A 50 -9.588 -2.892 -5.151 1.00 1.61 H new ATOM 757 N SER A 51 -6.115 -0.747 -6.893 1.00 1.25 N ATOM 758 CA SER A 51 -5.512 -0.488 -8.192 1.00 1.35 C ATOM 759 C SER A 51 -4.459 0.608 -8.074 1.00 1.12 C ATOM 760 O SER A 51 -4.612 1.548 -7.290 1.00 0.98 O ATOM 761 CB SER A 51 -6.570 -0.209 -9.274 1.00 1.62 C ATOM 762 OG SER A 51 -7.179 1.070 -9.210 1.00 1.97 O ATOM 0 H SER A 51 -6.693 0.015 -6.539 1.00 1.25 H new ATOM 0 HA SER A 51 -4.999 -1.390 -8.525 1.00 1.35 H new ATOM 0 HB2 SER A 51 -6.104 -0.323 -10.253 1.00 1.62 H new ATOM 0 HB3 SER A 51 -7.349 -0.968 -9.202 1.00 1.62 H new ATOM 0 HG SER A 51 -7.978 1.024 -8.645 1.00 1.97 H new ATOM 768 N TYR A 52 -3.399 0.498 -8.875 1.00 1.12 N ATOM 769 CA TYR A 52 -2.404 1.548 -9.004 1.00 1.02 C ATOM 770 C TYR A 52 -3.114 2.842 -9.373 1.00 0.95 C ATOM 771 O TYR A 52 -2.905 3.866 -8.735 1.00 0.81 O ATOM 772 CB TYR A 52 -1.355 1.178 -10.058 1.00 1.19 C ATOM 773 CG TYR A 52 -0.192 2.141 -10.125 1.00 1.20 C ATOM 774 CD1 TYR A 52 -0.287 3.301 -10.913 1.00 1.43 C ATOM 775 CD2 TYR A 52 0.990 1.872 -9.413 1.00 1.17 C ATOM 776 CE1 TYR A 52 0.786 4.202 -10.964 1.00 1.59 C ATOM 777 CE2 TYR A 52 2.052 2.788 -9.448 1.00 1.33 C ATOM 778 CZ TYR A 52 1.942 3.963 -10.207 1.00 1.53 C ATOM 779 OH TYR A 52 2.889 4.936 -10.105 1.00 1.87 O ATOM 0 H TYR A 52 -3.211 -0.323 -9.450 1.00 1.12 H new ATOM 0 HA TYR A 52 -1.879 1.676 -8.058 1.00 1.02 H new ATOM 0 HB2 TYR A 52 -0.975 0.179 -9.844 1.00 1.19 H new ATOM 0 HB3 TYR A 52 -1.835 1.134 -11.035 1.00 1.19 H new ATOM 0 HD1 TYR A 52 -1.186 3.498 -11.479 1.00 1.43 H new ATOM 0 HD2 TYR A 52 1.080 0.961 -8.840 1.00 1.17 H new ATOM 0 HE1 TYR A 52 0.722 5.082 -11.587 1.00 1.59 H new ATOM 0 HE2 TYR A 52 2.955 2.589 -8.890 1.00 1.33 H new ATOM 0 HH TYR A 52 3.628 4.616 -9.546 1.00 1.87 H new ATOM 789 N ARG A 53 -3.938 2.802 -10.419 1.00 1.07 N ATOM 790 CA ARG A 53 -4.675 3.960 -10.890 1.00 1.02 C ATOM 791 C ARG A 53 -5.471 4.601 -9.752 1.00 0.85 C ATOM 792 O ARG A 53 -5.450 5.826 -9.632 1.00 0.80 O ATOM 793 CB ARG A 53 -5.545 3.551 -12.082 1.00 1.21 C ATOM 794 CG ARG A 53 -6.113 4.714 -12.904 1.00 1.96 C ATOM 795 CD ARG A 53 -7.471 5.239 -12.423 1.00 2.81 C ATOM 796 NE ARG A 53 -8.057 6.130 -13.440 1.00 4.10 N ATOM 797 CZ ARG A 53 -9.325 6.571 -13.436 1.00 5.31 C ATOM 798 NH1 ARG A 53 -10.104 6.346 -12.378 1.00 5.89 N ATOM 799 NH2 ARG A 53 -9.808 7.231 -14.484 1.00 6.44 N ATOM 0 H ARG A 53 -4.110 1.957 -10.963 1.00 1.07 H new ATOM 0 HA ARG A 53 -3.984 4.729 -11.235 1.00 1.02 H new ATOM 0 HB2 ARG A 53 -4.954 2.915 -12.741 1.00 1.21 H new ATOM 0 HB3 ARG A 53 -6.375 2.947 -11.716 1.00 1.21 H new ATOM 0 HG2 ARG A 53 -5.396 5.535 -12.889 1.00 1.96 H new ATOM 0 HG3 ARG A 53 -6.210 4.394 -13.941 1.00 1.96 H new ATOM 0 HD2 ARG A 53 -8.144 4.404 -12.228 1.00 2.81 H new ATOM 0 HD3 ARG A 53 -7.350 5.777 -11.483 1.00 2.81 H new ATOM 0 HE ARG A 53 -7.454 6.434 -14.204 1.00 4.10 H new ATOM 0 HH11 ARG A 53 -9.737 5.839 -11.573 1.00 5.89 H new ATOM 0 HH12 ARG A 53 -11.068 6.681 -12.374 1.00 5.89 H new ATOM 0 HH21 ARG A 53 -9.215 7.404 -15.295 1.00 6.44 H new ATOM 0 HH22 ARG A 53 -10.772 7.564 -14.477 1.00 6.44 H new ATOM 813 N ASP A 54 -6.153 3.808 -8.916 1.00 0.87 N ATOM 814 CA ASP A 54 -6.869 4.357 -7.769 1.00 0.83 C ATOM 815 C ASP A 54 -5.914 5.085 -6.843 1.00 0.62 C ATOM 816 O ASP A 54 -6.106 6.272 -6.609 1.00 0.61 O ATOM 817 CB ASP A 54 -7.649 3.302 -6.972 1.00 1.02 C ATOM 818 CG ASP A 54 -8.995 2.991 -7.567 1.00 1.44 C ATOM 819 OD1 ASP A 54 -9.732 3.945 -7.900 1.00 2.11 O ATOM 820 OD2 ASP A 54 -9.314 1.792 -7.697 1.00 2.42 O ATOM 0 H ASP A 54 -6.221 2.795 -9.015 1.00 0.87 H new ATOM 0 HA ASP A 54 -7.600 5.053 -8.180 1.00 0.83 H new ATOM 0 HB2 ASP A 54 -7.061 2.386 -6.920 1.00 1.02 H new ATOM 0 HB3 ASP A 54 -7.783 3.653 -5.949 1.00 1.02 H new ATOM 825 N CYS A 55 -4.896 4.401 -6.318 1.00 0.52 N ATOM 826 CA CYS A 55 -3.920 5.036 -5.430 1.00 0.42 C ATOM 827 C CYS A 55 -3.381 6.324 -6.040 1.00 0.42 C ATOM 828 O CYS A 55 -3.295 7.363 -5.388 1.00 0.59 O ATOM 829 CB CYS A 55 -2.777 4.063 -5.141 1.00 0.46 C ATOM 830 SG CYS A 55 -1.335 4.815 -4.358 1.00 0.59 S ATOM 0 H CYS A 55 -4.726 3.410 -6.491 1.00 0.52 H new ATOM 0 HA CYS A 55 -4.417 5.293 -4.495 1.00 0.42 H new ATOM 0 HB2 CYS A 55 -3.149 3.265 -4.498 1.00 0.46 H new ATOM 0 HB3 CYS A 55 -2.466 3.599 -6.077 1.00 0.46 H new ATOM 835 N PHE A 56 -3.031 6.250 -7.318 1.00 0.48 N ATOM 836 CA PHE A 56 -2.464 7.348 -8.066 1.00 0.66 C ATOM 837 C PHE A 56 -3.437 8.515 -8.024 1.00 0.77 C ATOM 838 O PHE A 56 -3.110 9.603 -7.577 1.00 0.95 O ATOM 839 CB PHE A 56 -2.158 6.887 -9.494 1.00 0.81 C ATOM 840 CG PHE A 56 -1.308 7.840 -10.304 1.00 1.03 C ATOM 841 CD1 PHE A 56 -1.887 8.961 -10.925 1.00 1.50 C ATOM 842 CD2 PHE A 56 0.042 7.531 -10.544 1.00 0.85 C ATOM 843 CE1 PHE A 56 -1.133 9.724 -11.831 1.00 1.62 C ATOM 844 CE2 PHE A 56 0.757 8.223 -11.534 1.00 0.96 C ATOM 845 CZ PHE A 56 0.169 9.323 -12.178 1.00 1.28 C ATOM 0 H PHE A 56 -3.139 5.400 -7.871 1.00 0.48 H new ATOM 0 HA PHE A 56 -1.522 7.680 -7.628 1.00 0.66 H new ATOM 0 HB2 PHE A 56 -1.653 5.922 -9.448 1.00 0.81 H new ATOM 0 HB3 PHE A 56 -3.100 6.729 -10.019 1.00 0.81 H new ATOM 0 HD1 PHE A 56 -2.909 9.234 -10.706 1.00 1.50 H new ATOM 0 HD2 PHE A 56 0.530 6.760 -9.966 1.00 0.85 H new ATOM 0 HE1 PHE A 56 -1.554 10.620 -12.262 1.00 1.62 H new ATOM 0 HE2 PHE A 56 1.756 7.910 -11.799 1.00 0.96 H new ATOM 0 HZ PHE A 56 0.716 9.860 -12.939 1.00 1.28 H new ATOM 855 N ASN A 57 -4.667 8.295 -8.466 1.00 0.75 N ATOM 856 CA ASN A 57 -5.643 9.370 -8.529 1.00 0.94 C ATOM 857 C ASN A 57 -5.961 9.891 -7.133 1.00 0.99 C ATOM 858 O ASN A 57 -6.147 11.090 -6.943 1.00 1.20 O ATOM 859 CB ASN A 57 -6.902 8.896 -9.262 1.00 1.06 C ATOM 860 CG ASN A 57 -6.708 8.961 -10.767 1.00 1.58 C ATOM 861 OD1 ASN A 57 -7.256 9.840 -11.427 1.00 2.47 O ATOM 862 ND2 ASN A 57 -5.937 8.047 -11.334 1.00 2.16 N ATOM 0 H ASN A 57 -5.010 7.388 -8.784 1.00 0.75 H new ATOM 0 HA ASN A 57 -5.221 10.201 -9.094 1.00 0.94 H new ATOM 0 HB2 ASN A 57 -7.138 7.874 -8.965 1.00 1.06 H new ATOM 0 HB3 ASN A 57 -7.751 9.516 -8.973 1.00 1.06 H new ATOM 0 HD21 ASN A 57 -5.786 8.062 -12.343 1.00 2.16 H new ATOM 0 HD22 ASN A 57 -5.494 7.328 -10.762 1.00 2.16 H new ATOM 869 N ALA A 58 -5.980 9.006 -6.143 1.00 0.88 N ATOM 870 CA ALA A 58 -6.284 9.361 -4.773 1.00 1.05 C ATOM 871 C ALA A 58 -5.139 10.148 -4.137 1.00 1.12 C ATOM 872 O ALA A 58 -5.375 10.829 -3.140 1.00 1.48 O ATOM 873 CB ALA A 58 -6.582 8.094 -3.966 1.00 1.06 C ATOM 0 H ALA A 58 -5.782 8.014 -6.276 1.00 0.88 H new ATOM 0 HA ALA A 58 -7.165 10.003 -4.769 1.00 1.05 H new ATOM 0 HB1 ALA A 58 -6.810 8.365 -2.935 1.00 1.06 H new ATOM 0 HB2 ALA A 58 -7.436 7.577 -4.403 1.00 1.06 H new ATOM 0 HB3 ALA A 58 -5.712 7.438 -3.985 1.00 1.06 H new ATOM 879 N CYS A 59 -3.900 10.043 -4.636 1.00 0.89 N ATOM 880 CA CYS A 59 -2.780 10.667 -3.930 1.00 0.95 C ATOM 881 C CYS A 59 -1.608 11.157 -4.790 1.00 1.04 C ATOM 882 O CYS A 59 -0.516 11.357 -4.258 1.00 1.52 O ATOM 883 CB CYS A 59 -2.286 9.710 -2.845 1.00 1.23 C ATOM 884 SG CYS A 59 -1.537 10.564 -1.446 1.00 1.92 S ATOM 0 H CYS A 59 -3.655 9.550 -5.495 1.00 0.89 H new ATOM 0 HA CYS A 59 -3.185 11.588 -3.511 1.00 0.95 H new ATOM 0 HB2 CYS A 59 -3.122 9.107 -2.491 1.00 1.23 H new ATOM 0 HB3 CYS A 59 -1.558 9.023 -3.277 1.00 1.23 H new ATOM 889 N ILE A 60 -1.789 11.373 -6.091 1.00 0.93 N ATOM 890 CA ILE A 60 -0.802 11.989 -6.975 1.00 1.02 C ATOM 891 C ILE A 60 -1.455 13.199 -7.650 1.00 1.25 C ATOM 892 O ILE A 60 -2.669 13.373 -7.403 1.00 2.04 O ATOM 893 CB ILE A 60 -0.296 10.965 -8.006 1.00 0.94 C ATOM 894 CG1 ILE A 60 0.294 9.707 -7.344 1.00 0.77 C ATOM 895 CG2 ILE A 60 0.720 11.582 -8.973 1.00 1.11 C ATOM 896 CD1 ILE A 60 1.656 9.903 -6.670 1.00 0.85 C ATOM 0 H ILE A 60 -2.651 11.117 -6.573 1.00 0.93 H new ATOM 0 HA ILE A 60 0.066 12.323 -6.407 1.00 1.02 H new ATOM 0 HB ILE A 60 -1.172 10.659 -8.578 1.00 0.94 H new ATOM 0 HG12 ILE A 60 -0.413 9.342 -6.599 1.00 0.77 H new ATOM 0 HG13 ILE A 60 0.390 8.928 -8.101 1.00 0.77 H new ATOM 0 HG21 ILE A 60 1.052 10.825 -9.684 1.00 1.11 H new ATOM 0 HG22 ILE A 60 0.255 12.407 -9.512 1.00 1.11 H new ATOM 0 HG23 ILE A 60 1.578 11.953 -8.412 1.00 1.11 H new ATOM 0 HD11 ILE A 60 1.985 8.960 -6.234 1.00 0.85 H new ATOM 0 HD12 ILE A 60 2.384 10.234 -7.410 1.00 0.85 H new ATOM 0 HD13 ILE A 60 1.569 10.655 -5.885 1.00 0.85 H new