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+ -168:sc= 1.39 (180deg=1.01) USER MOD Single : A 17 SER OG : rot -68:sc= 0.724 USER MOD Single : A 18 ASN : amide:sc= 0.91 K(o=0.91,f=-0.22) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.591 K(o=0.59,f=-3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 97:sc= 3.07 USER MOD Single : A 43 HIS : no HD1:sc= -0.758 K(o=-0.76,f=-1.4) USER MOD Single : A 44 THR OG1 : rot -49:sc= 0.0151 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0872 USER MOD Single : A 50 SER OG : rot 180:sc= 0.021 USER MOD Single : A 51 SER OG : rot -76:sc= 1.07 USER MOD Single : A 52 TYR OH : rot 164:sc= 1.96 USER MOD Single : A 57 ASN : amide:sc= 0.367 K(o=0.37,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -3.377 11.137 5.396 1.00 3.31 N ATOM 37 CA ARG A 3 -3.867 10.828 4.070 1.00 2.88 C ATOM 38 C ARG A 3 -3.721 9.324 3.887 1.00 2.54 C ATOM 39 O ARG A 3 -2.617 8.827 4.072 1.00 2.71 O ATOM 40 CB ARG A 3 -3.115 11.658 3.025 1.00 3.82 C ATOM 41 CG ARG A 3 -3.754 11.510 1.641 1.00 4.42 C ATOM 42 CD ARG A 3 -3.117 12.417 0.581 1.00 6.05 C ATOM 43 NE ARG A 3 -4.117 13.061 -0.290 1.00 7.14 N ATOM 44 CZ ARG A 3 -4.838 12.514 -1.281 1.00 8.40 C ATOM 45 NH1 ARG A 3 -4.984 11.194 -1.400 1.00 8.82 N ATOM 46 NH2 ARG A 3 -5.430 13.320 -2.155 1.00 9.68 N ATOM 0 HA ARG A 3 -4.917 11.092 3.941 1.00 2.88 H new ATOM 0 HB2 ARG A 3 -3.117 12.707 3.320 1.00 3.82 H new ATOM 0 HB3 ARG A 3 -2.073 11.340 2.984 1.00 3.82 H new ATOM 0 HG2 ARG A 3 -3.671 10.472 1.319 1.00 4.42 H new ATOM 0 HG3 ARG A 3 -4.818 11.738 1.713 1.00 4.42 H new ATOM 0 HD2 ARG A 3 -2.523 13.185 1.075 1.00 6.05 H new ATOM 0 HD3 ARG A 3 -2.433 11.829 -0.031 1.00 6.05 H new ATOM 0 HE ARG A 3 -4.283 14.052 -0.117 1.00 7.14 H new ATOM 0 HH11 ARG A 3 -4.541 10.569 -0.726 1.00 8.82 H new ATOM 0 HH12 ARG A 3 -5.539 10.809 -2.165 1.00 8.82 H new ATOM 0 HH21 ARG A 3 -5.331 14.331 -2.064 1.00 9.68 H new ATOM 0 HH22 ARG A 3 -5.983 12.928 -2.917 1.00 9.68 H new ATOM 60 N LEU A 4 -4.794 8.603 3.547 1.00 2.30 N ATOM 61 CA LEU A 4 -4.726 7.155 3.342 1.00 2.14 C ATOM 62 C LEU A 4 -3.597 6.786 2.376 1.00 1.70 C ATOM 63 O LEU A 4 -2.939 5.770 2.538 1.00 1.90 O ATOM 64 CB LEU A 4 -6.062 6.580 2.840 1.00 2.42 C ATOM 65 CG LEU A 4 -7.181 6.453 3.890 1.00 2.85 C ATOM 66 CD1 LEU A 4 -8.355 5.716 3.233 1.00 2.95 C ATOM 67 CD2 LEU A 4 -6.788 5.660 5.143 1.00 2.98 C ATOM 0 H LEU A 4 -5.723 9.001 3.408 1.00 2.30 H new ATOM 0 HA LEU A 4 -4.515 6.710 4.314 1.00 2.14 H new ATOM 0 HB2 LEU A 4 -6.423 7.211 2.028 1.00 2.42 H new ATOM 0 HB3 LEU A 4 -5.874 5.593 2.418 1.00 2.42 H new ATOM 0 HG LEU A 4 -7.422 7.465 4.215 1.00 2.85 H new ATOM 0 HD11 LEU A 4 -9.166 5.610 3.953 1.00 2.95 H new ATOM 0 HD12 LEU A 4 -8.706 6.285 2.372 1.00 2.95 H new ATOM 0 HD13 LEU A 4 -8.028 4.729 2.906 1.00 2.95 H new ATOM 0 HD21 LEU A 4 -7.634 5.620 5.829 1.00 2.98 H new ATOM 0 HD22 LEU A 4 -6.504 4.647 4.858 1.00 2.98 H new ATOM 0 HD23 LEU A 4 -5.946 6.149 5.634 1.00 2.98 H new ATOM 79 N CYS A 5 -3.342 7.633 1.381 1.00 1.51 N ATOM 80 CA CYS A 5 -2.238 7.464 0.434 1.00 1.21 C ATOM 81 C CYS A 5 -0.849 7.375 1.089 1.00 0.97 C ATOM 82 O CYS A 5 0.142 7.129 0.412 1.00 0.96 O ATOM 83 CB CYS A 5 -2.265 8.622 -0.556 1.00 1.35 C ATOM 84 SG CYS A 5 -0.988 8.520 -1.816 1.00 1.36 S ATOM 0 H CYS A 5 -3.902 8.467 1.206 1.00 1.51 H new ATOM 0 HA CYS A 5 -2.392 6.506 -0.062 1.00 1.21 H new ATOM 0 HB2 CYS A 5 -3.241 8.652 -1.041 1.00 1.35 H new ATOM 0 HB3 CYS A 5 -2.151 9.559 -0.010 1.00 1.35 H new ATOM 89 N ILE A 6 -0.731 7.661 2.379 1.00 1.14 N ATOM 90 CA ILE A 6 0.520 7.831 3.090 1.00 1.21 C ATOM 91 C ILE A 6 0.425 7.032 4.391 1.00 1.57 C ATOM 92 O ILE A 6 -0.473 7.292 5.191 1.00 2.03 O ATOM 93 CB ILE A 6 0.682 9.338 3.371 1.00 1.44 C ATOM 94 CG1 ILE A 6 0.353 10.164 2.112 1.00 1.67 C ATOM 95 CG2 ILE A 6 2.103 9.627 3.880 1.00 1.68 C ATOM 96 CD1 ILE A 6 0.642 11.659 2.263 1.00 1.81 C ATOM 0 H ILE A 6 -1.545 7.786 2.982 1.00 1.14 H new ATOM 0 HA ILE A 6 1.380 7.477 2.522 1.00 1.21 H new ATOM 0 HB ILE A 6 -0.023 9.633 4.148 1.00 1.44 H new ATOM 0 HG12 ILE A 6 0.929 9.775 1.272 1.00 1.67 H new ATOM 0 HG13 ILE A 6 -0.700 10.030 1.865 1.00 1.67 H new ATOM 0 HG21 ILE A 6 2.209 10.694 4.076 1.00 1.68 H new ATOM 0 HG22 ILE A 6 2.280 9.070 4.800 1.00 1.68 H new ATOM 0 HG23 ILE A 6 2.829 9.323 3.126 1.00 1.68 H new ATOM 0 HD11 ILE A 6 0.386 12.174 1.337 1.00 1.81 H new ATOM 0 HD12 ILE A 6 0.046 12.064 3.081 1.00 1.81 H new ATOM 0 HD13 ILE A 6 1.700 11.805 2.479 1.00 1.81 H new ATOM 108 N LYS A 7 1.326 6.078 4.635 1.00 1.80 N ATOM 109 CA LYS A 7 1.561 5.525 5.968 1.00 2.37 C ATOM 110 C LYS A 7 2.632 6.339 6.706 1.00 2.28 C ATOM 111 O LYS A 7 3.796 5.938 6.654 1.00 1.99 O ATOM 112 CB LYS A 7 1.927 4.028 5.874 1.00 3.01 C ATOM 113 CG LYS A 7 1.892 3.333 7.264 1.00 3.77 C ATOM 114 CD LYS A 7 1.886 1.785 7.278 1.00 4.64 C ATOM 115 CE LYS A 7 3.241 1.066 7.495 1.00 4.18 C ATOM 116 NZ LYS A 7 3.648 0.900 8.913 1.00 5.58 N ATOM 0 H LYS A 7 1.914 5.667 3.910 1.00 1.80 H new ATOM 0 HA LYS A 7 0.643 5.597 6.551 1.00 2.37 H new ATOM 0 HB2 LYS A 7 1.233 3.526 5.200 1.00 3.01 H new ATOM 0 HB3 LYS A 7 2.922 3.924 5.441 1.00 3.01 H new ATOM 0 HG2 LYS A 7 2.756 3.673 7.834 1.00 3.77 H new ATOM 0 HG3 LYS A 7 1.004 3.680 7.793 1.00 3.77 H new ATOM 0 HD2 LYS A 7 1.203 1.458 8.062 1.00 4.64 H new ATOM 0 HD3 LYS A 7 1.471 1.442 6.330 1.00 4.64 H new ATOM 0 HE2 LYS A 7 3.190 0.081 7.031 1.00 4.18 H new ATOM 0 HE3 LYS A 7 4.018 1.625 6.974 1.00 4.18 H new ATOM 0 HZ1 LYS A 7 4.643 0.599 8.956 1.00 5.58 H new ATOM 0 HZ2 LYS A 7 3.538 1.805 9.414 1.00 5.58 H new ATOM 0 HZ3 LYS A 7 3.049 0.179 9.364 1.00 5.58 H new ATOM 130 N PRO A 8 2.319 7.438 7.415 1.00 3.34 N ATOM 131 CA PRO A 8 3.270 8.059 8.323 1.00 3.86 C ATOM 132 C PRO A 8 3.406 7.178 9.567 1.00 3.77 C ATOM 133 O PRO A 8 2.963 7.525 10.662 1.00 4.91 O ATOM 134 CB PRO A 8 2.678 9.425 8.642 1.00 5.35 C ATOM 135 CG PRO A 8 1.174 9.159 8.607 1.00 5.85 C ATOM 136 CD PRO A 8 1.046 8.141 7.477 1.00 4.55 C ATOM 0 HA PRO A 8 4.271 8.170 7.906 1.00 3.86 H new ATOM 0 HB2 PRO A 8 3.002 9.788 9.617 1.00 5.35 H new ATOM 0 HB3 PRO A 8 2.973 10.175 7.908 1.00 5.35 H new ATOM 0 HG2 PRO A 8 0.810 8.762 9.554 1.00 5.85 H new ATOM 0 HG3 PRO A 8 0.606 10.066 8.402 1.00 5.85 H new ATOM 0 HD2 PRO A 8 0.228 7.447 7.669 1.00 4.55 H new ATOM 0 HD3 PRO A 8 0.829 8.636 6.530 1.00 4.55 H new ATOM 144 N ARG A 9 3.972 5.992 9.371 1.00 2.99 N ATOM 145 CA ARG A 9 4.195 5.016 10.423 1.00 3.44 C ATOM 146 C ARG A 9 5.104 3.863 9.984 1.00 2.56 C ATOM 147 O ARG A 9 5.022 2.793 10.583 1.00 3.37 O ATOM 148 CB ARG A 9 2.856 4.513 11.012 1.00 4.77 C ATOM 149 CG ARG A 9 2.901 4.596 12.544 1.00 6.25 C ATOM 150 CD ARG A 9 1.560 4.215 13.180 1.00 7.61 C ATOM 151 NE ARG A 9 1.428 4.783 14.532 1.00 8.53 N ATOM 152 CZ ARG A 9 1.828 4.234 15.687 1.00 9.60 C ATOM 153 NH1 ARG A 9 2.430 3.046 15.701 1.00 10.03 N ATOM 154 NH2 ARG A 9 1.609 4.886 16.826 1.00 10.58 N ATOM 0 H ARG A 9 4.294 5.679 8.455 1.00 2.99 H new ATOM 0 HA ARG A 9 4.734 5.529 11.220 1.00 3.44 H new ATOM 0 HB2 ARG A 9 2.031 5.114 10.630 1.00 4.77 H new ATOM 0 HB3 ARG A 9 2.673 3.485 10.699 1.00 4.77 H new ATOM 0 HG2 ARG A 9 3.681 3.934 12.920 1.00 6.25 H new ATOM 0 HG3 ARG A 9 3.170 5.609 12.844 1.00 6.25 H new ATOM 0 HD2 ARG A 9 0.743 4.571 12.552 1.00 7.61 H new ATOM 0 HD3 ARG A 9 1.474 3.130 13.229 1.00 7.61 H new ATOM 0 HE ARG A 9 0.982 5.698 14.597 1.00 8.53 H new ATOM 0 HH11 ARG A 9 2.590 2.545 14.827 1.00 10.03 H new ATOM 0 HH12 ARG A 9 2.731 2.637 16.586 1.00 10.03 H new ATOM 0 HH21 ARG A 9 1.142 5.793 16.813 1.00 10.58 H new ATOM 0 HH22 ARG A 9 1.908 4.479 17.712 1.00 10.58 H new ATOM 168 N ASP A 10 5.874 3.989 8.899 1.00 2.14 N ATOM 169 CA ASP A 10 7.085 3.206 8.697 1.00 2.73 C ATOM 170 C ASP A 10 6.745 1.814 8.187 1.00 2.42 C ATOM 171 O ASP A 10 6.406 0.940 8.982 1.00 2.75 O ATOM 172 CB ASP A 10 7.993 3.188 9.934 1.00 3.78 C ATOM 173 CG ASP A 10 9.389 2.754 9.553 1.00 5.38 C ATOM 174 OD1 ASP A 10 9.572 2.207 8.447 1.00 6.21 O ATOM 175 OD2 ASP A 10 10.324 3.103 10.301 1.00 6.41 O ATOM 0 H ASP A 10 5.671 4.638 8.139 1.00 2.14 H new ATOM 0 HA ASP A 10 7.673 3.700 7.924 1.00 2.73 H new ATOM 0 HB2 ASP A 10 8.024 4.180 10.386 1.00 3.78 H new ATOM 0 HB3 ASP A 10 7.585 2.509 10.683 1.00 3.78 H new ATOM 180 N TRP A 11 6.663 1.640 6.875 1.00 2.70 N ATOM 181 CA TRP A 11 6.243 0.357 6.318 1.00 2.34 C ATOM 182 C TRP A 11 7.408 -0.652 6.255 1.00 2.02 C ATOM 183 O TRP A 11 8.497 -0.310 5.803 1.00 2.74 O ATOM 184 CB TRP A 11 5.415 0.569 5.034 1.00 2.63 C ATOM 185 CG TRP A 11 4.657 -0.617 4.563 1.00 1.93 C ATOM 186 CD1 TRP A 11 5.168 -1.819 4.298 1.00 1.53 C ATOM 187 CD2 TRP A 11 3.265 -0.736 4.241 1.00 1.74 C ATOM 188 NE1 TRP A 11 4.226 -2.629 3.715 1.00 1.27 N ATOM 189 CE2 TRP A 11 3.025 -1.976 3.609 1.00 1.27 C ATOM 190 CE3 TRP A 11 2.197 0.134 4.374 1.00 2.11 C ATOM 191 CZ2 TRP A 11 1.784 -2.286 3.049 1.00 1.12 C ATOM 192 CZ3 TRP A 11 0.888 -0.299 4.096 1.00 1.79 C ATOM 193 CH2 TRP A 11 0.696 -1.443 3.321 1.00 1.30 C ATOM 0 H TRP A 11 6.878 2.358 6.183 1.00 2.70 H new ATOM 0 HA TRP A 11 5.547 -0.140 6.994 1.00 2.34 H new ATOM 0 HB2 TRP A 11 4.712 1.384 5.206 1.00 2.63 H new ATOM 0 HB3 TRP A 11 6.086 0.890 4.238 1.00 2.63 H new ATOM 0 HD1 TRP A 11 6.184 -2.115 4.513 1.00 1.53 H new ATOM 0 HE1 TRP A 11 4.396 -3.585 3.403 1.00 1.27 H new ATOM 0 HE3 TRP A 11 2.370 1.151 4.693 1.00 2.11 H new ATOM 0 HZ2 TRP A 11 1.664 -3.156 2.420 1.00 1.12 H new ATOM 0 HZ3 TRP A 11 0.040 0.249 4.479 1.00 1.79 H new ATOM 0 HH2 TRP A 11 -0.284 -1.678 2.933 1.00 1.30 H new ATOM 204 N ILE A 12 7.165 -1.892 6.708 1.00 1.57 N ATOM 205 CA ILE A 12 8.114 -3.003 6.832 1.00 1.55 C ATOM 206 C ILE A 12 8.072 -3.884 5.569 1.00 1.61 C ATOM 207 O ILE A 12 7.773 -5.076 5.624 1.00 2.10 O ATOM 208 CB ILE A 12 7.724 -3.818 8.090 1.00 2.05 C ATOM 209 CG1 ILE A 12 7.657 -2.970 9.374 1.00 2.59 C ATOM 210 CG2 ILE A 12 8.664 -5.007 8.330 1.00 2.04 C ATOM 211 CD1 ILE A 12 9.037 -2.559 9.887 1.00 2.56 C ATOM 0 H ILE A 12 6.232 -2.161 7.019 1.00 1.57 H new ATOM 0 HA ILE A 12 9.133 -2.629 6.933 1.00 1.55 H new ATOM 0 HB ILE A 12 6.722 -4.187 7.873 1.00 2.05 H new ATOM 0 HG12 ILE A 12 7.065 -2.075 9.182 1.00 2.59 H new ATOM 0 HG13 ILE A 12 7.140 -3.534 10.150 1.00 2.59 H new ATOM 0 HG21 ILE A 12 8.348 -5.546 9.223 1.00 2.04 H new ATOM 0 HG22 ILE A 12 8.630 -5.677 7.471 1.00 2.04 H new ATOM 0 HG23 ILE A 12 9.683 -4.644 8.467 1.00 2.04 H new ATOM 0 HD11 ILE A 12 8.926 -1.964 10.793 1.00 2.56 H new ATOM 0 HD12 ILE A 12 9.623 -3.451 10.108 1.00 2.56 H new ATOM 0 HD13 ILE A 12 9.547 -1.969 9.126 1.00 2.56 H new ATOM 223 N ASP A 13 8.303 -3.308 4.396 1.00 1.60 N ATOM 224 CA ASP A 13 8.043 -3.970 3.113 1.00 1.83 C ATOM 225 C ASP A 13 9.163 -4.931 2.707 1.00 1.76 C ATOM 226 O ASP A 13 9.760 -4.782 1.642 1.00 2.23 O ATOM 227 CB ASP A 13 7.706 -2.958 2.006 1.00 2.47 C ATOM 228 CG ASP A 13 8.790 -1.944 1.726 1.00 3.32 C ATOM 229 OD1 ASP A 13 9.388 -1.425 2.689 1.00 4.15 O ATOM 230 OD2 ASP A 13 8.906 -1.517 0.558 1.00 4.09 O ATOM 0 H ASP A 13 8.678 -2.364 4.302 1.00 1.60 H new ATOM 0 HA ASP A 13 7.157 -4.589 3.255 1.00 1.83 H new ATOM 0 HB2 ASP A 13 7.492 -3.503 1.087 1.00 2.47 H new ATOM 0 HB3 ASP A 13 6.794 -2.428 2.282 1.00 2.47 H new ATOM 235 N GLU A 14 9.392 -5.948 3.536 1.00 1.47 N ATOM 236 CA GLU A 14 10.257 -7.081 3.251 1.00 1.62 C ATOM 237 C GLU A 14 9.371 -8.237 2.757 1.00 1.27 C ATOM 238 O GLU A 14 9.442 -8.617 1.585 1.00 1.66 O ATOM 239 CB GLU A 14 11.046 -7.444 4.519 1.00 1.91 C ATOM 240 CG GLU A 14 11.814 -6.259 5.135 1.00 2.66 C ATOM 241 CD GLU A 14 13.315 -6.363 4.956 1.00 3.77 C ATOM 242 OE1 GLU A 14 13.885 -7.402 5.351 1.00 4.29 O ATOM 243 OE2 GLU A 14 13.903 -5.343 4.545 1.00 4.79 O ATOM 0 H GLU A 14 8.961 -6.003 4.459 1.00 1.47 H new ATOM 0 HA GLU A 14 10.986 -6.850 2.475 1.00 1.62 H new ATOM 0 HB2 GLU A 14 10.356 -7.844 5.263 1.00 1.91 H new ATOM 0 HB3 GLU A 14 11.753 -8.238 4.280 1.00 1.91 H new ATOM 0 HG2 GLU A 14 11.464 -5.332 4.681 1.00 2.66 H new ATOM 0 HG3 GLU A 14 11.585 -6.199 6.199 1.00 2.66 H new ATOM 250 N CYS A 15 8.515 -8.722 3.672 1.00 1.19 N ATOM 251 CA CYS A 15 7.477 -9.750 3.523 1.00 0.96 C ATOM 252 C CYS A 15 7.032 -9.872 2.084 1.00 1.08 C ATOM 253 O CYS A 15 6.594 -8.871 1.521 1.00 1.21 O ATOM 254 CB CYS A 15 6.249 -9.364 4.351 1.00 0.93 C ATOM 255 SG CYS A 15 6.493 -9.423 6.129 1.00 1.98 S ATOM 0 H CYS A 15 8.537 -8.367 4.628 1.00 1.19 H new ATOM 0 HA CYS A 15 7.900 -10.696 3.859 1.00 0.96 H new ATOM 0 HB2 CYS A 15 5.943 -8.355 4.073 1.00 0.93 H new ATOM 0 HB3 CYS A 15 5.427 -10.030 4.089 1.00 0.93 H new ATOM 260 N ASP A 16 7.153 -11.056 1.487 1.00 1.27 N ATOM 261 CA ASP A 16 6.834 -11.212 0.077 1.00 1.39 C ATOM 262 C ASP A 16 5.384 -11.613 -0.137 1.00 1.19 C ATOM 263 O ASP A 16 4.573 -11.662 0.786 1.00 1.04 O ATOM 264 CB ASP A 16 7.783 -12.193 -0.622 1.00 1.72 C ATOM 265 CG ASP A 16 8.081 -11.643 -2.002 1.00 2.11 C ATOM 266 OD1 ASP A 16 8.976 -10.768 -2.052 1.00 2.72 O ATOM 267 OD2 ASP A 16 7.312 -11.985 -2.928 1.00 2.97 O ATOM 0 H ASP A 16 7.465 -11.908 1.953 1.00 1.27 H new ATOM 0 HA ASP A 16 6.977 -10.233 -0.381 1.00 1.39 H new ATOM 0 HB2 ASP A 16 8.703 -12.308 -0.049 1.00 1.72 H new ATOM 0 HB3 ASP A 16 7.327 -13.180 -0.694 1.00 1.72 H new ATOM 272 N SER A 17 5.064 -11.935 -1.382 1.00 1.33 N ATOM 273 CA SER A 17 3.814 -12.526 -1.785 1.00 1.34 C ATOM 274 C SER A 17 3.496 -13.747 -0.926 1.00 1.41 C ATOM 275 O SER A 17 4.374 -14.529 -0.578 1.00 1.60 O ATOM 276 CB SER A 17 3.895 -12.881 -3.275 1.00 1.67 C ATOM 277 OG SER A 17 5.082 -13.579 -3.614 1.00 2.75 O ATOM 0 H SER A 17 5.700 -11.782 -2.164 1.00 1.33 H new ATOM 0 HA SER A 17 3.000 -11.816 -1.638 1.00 1.34 H new ATOM 0 HB2 SER A 17 3.032 -13.490 -3.545 1.00 1.67 H new ATOM 0 HB3 SER A 17 3.837 -11.966 -3.865 1.00 1.67 H new ATOM 0 HG SER A 17 5.852 -12.981 -3.516 1.00 2.75 H new ATOM 283 N ASN A 18 2.219 -13.914 -0.578 1.00 1.55 N ATOM 284 CA ASN A 18 1.658 -15.055 0.138 1.00 1.82 C ATOM 285 C ASN A 18 1.883 -14.888 1.630 1.00 1.66 C ATOM 286 O ASN A 18 0.929 -14.882 2.402 1.00 2.17 O ATOM 287 CB ASN A 18 2.166 -16.401 -0.387 1.00 2.22 C ATOM 288 CG ASN A 18 1.407 -17.531 0.280 1.00 2.90 C ATOM 289 OD1 ASN A 18 0.324 -17.910 -0.164 1.00 3.57 O ATOM 290 ND2 ASN A 18 1.953 -18.077 1.351 1.00 3.45 N ATOM 0 H ASN A 18 1.510 -13.215 -0.802 1.00 1.55 H new ATOM 0 HA ASN A 18 0.584 -15.071 -0.048 1.00 1.82 H new ATOM 0 HB2 ASN A 18 2.037 -16.452 -1.468 1.00 2.22 H new ATOM 0 HB3 ASN A 18 3.233 -16.500 -0.188 1.00 2.22 H new ATOM 0 HD21 ASN A 18 1.475 -18.837 1.836 1.00 3.45 H new ATOM 0 HD22 ASN A 18 2.853 -17.739 1.693 1.00 3.45 H new ATOM 297 N GLU A 19 3.114 -14.587 2.012 1.00 1.55 N ATOM 298 CA GLU A 19 3.491 -14.263 3.376 1.00 1.40 C ATOM 299 C GLU A 19 3.325 -12.747 3.585 1.00 1.69 C ATOM 300 O GLU A 19 3.999 -12.140 4.415 1.00 2.78 O ATOM 301 CB GLU A 19 4.936 -14.755 3.572 1.00 1.92 C ATOM 302 CG GLU A 19 5.065 -15.944 4.541 1.00 2.58 C ATOM 303 CD GLU A 19 4.000 -17.029 4.429 1.00 4.03 C ATOM 304 OE1 GLU A 19 3.613 -17.429 3.316 1.00 4.60 O ATOM 305 OE2 GLU A 19 3.535 -17.449 5.511 1.00 5.32 O ATOM 0 H GLU A 19 3.900 -14.561 1.362 1.00 1.55 H new ATOM 0 HA GLU A 19 2.862 -14.750 4.121 1.00 1.40 H new ATOM 0 HB2 GLU A 19 5.346 -15.042 2.604 1.00 1.92 H new ATOM 0 HB3 GLU A 19 5.543 -13.929 3.943 1.00 1.92 H new ATOM 0 HG2 GLU A 19 6.040 -16.406 4.387 1.00 2.58 H new ATOM 0 HG3 GLU A 19 5.053 -15.557 5.560 1.00 2.58 H new ATOM 312 N GLY A 20 2.424 -12.122 2.824 1.00 2.44 N ATOM 313 CA GLY A 20 2.432 -10.692 2.581 1.00 3.83 C ATOM 314 C GLY A 20 1.192 -9.983 3.099 1.00 2.78 C ATOM 315 O GLY A 20 1.111 -8.758 3.045 1.00 4.04 O ATOM 0 H GLY A 20 1.660 -12.609 2.356 1.00 2.44 H new ATOM 0 HA2 GLY A 20 3.313 -10.256 3.052 1.00 3.83 H new ATOM 0 HA3 GLY A 20 2.522 -10.514 1.509 1.00 3.83 H new ATOM 319 N GLY A 21 0.194 -10.728 3.569 1.00 1.30 N ATOM 320 CA GLY A 21 -1.126 -10.169 3.737 1.00 1.28 C ATOM 321 C GLY A 21 -1.663 -9.912 2.334 1.00 1.15 C ATOM 322 O GLY A 21 -1.548 -10.779 1.459 1.00 1.45 O ATOM 0 H GLY A 21 0.282 -11.709 3.835 1.00 1.30 H new ATOM 0 HA2 GLY A 21 -1.773 -10.857 4.281 1.00 1.28 H new ATOM 0 HA3 GLY A 21 -1.086 -9.245 4.314 1.00 1.28 H new ATOM 326 N GLU A 22 -2.192 -8.717 2.122 1.00 0.99 N ATOM 327 CA GLU A 22 -2.590 -8.167 0.834 1.00 1.10 C ATOM 328 C GLU A 22 -1.510 -7.183 0.389 1.00 0.86 C ATOM 329 O GLU A 22 -0.564 -6.927 1.134 1.00 0.80 O ATOM 330 CB GLU A 22 -3.993 -7.529 0.939 1.00 1.49 C ATOM 331 CG GLU A 22 -4.217 -6.566 2.126 1.00 3.18 C ATOM 332 CD GLU A 22 -5.584 -6.730 2.767 1.00 3.89 C ATOM 333 OE1 GLU A 22 -5.811 -7.784 3.399 1.00 4.32 O ATOM 334 OE2 GLU A 22 -6.411 -5.794 2.723 1.00 4.84 O ATOM 0 H GLU A 22 -2.365 -8.067 2.889 1.00 0.99 H new ATOM 0 HA GLU A 22 -2.673 -8.946 0.076 1.00 1.10 H new ATOM 0 HB2 GLU A 22 -4.193 -6.986 0.015 1.00 1.49 H new ATOM 0 HB3 GLU A 22 -4.730 -8.330 1.004 1.00 1.49 H new ATOM 0 HG2 GLU A 22 -3.446 -6.737 2.877 1.00 3.18 H new ATOM 0 HG3 GLU A 22 -4.104 -5.538 1.781 1.00 3.18 H new ATOM 341 N ARG A 23 -1.630 -6.647 -0.826 1.00 1.04 N ATOM 342 CA ARG A 23 -0.716 -5.632 -1.316 1.00 1.06 C ATOM 343 C ARG A 23 -1.480 -4.314 -1.201 1.00 0.99 C ATOM 344 O ARG A 23 -2.622 -4.266 -1.657 1.00 1.19 O ATOM 345 CB ARG A 23 -0.369 -5.913 -2.789 1.00 1.31 C ATOM 346 CG ARG A 23 1.082 -6.359 -2.938 1.00 1.47 C ATOM 347 CD ARG A 23 1.523 -6.461 -4.398 1.00 2.05 C ATOM 348 NE ARG A 23 1.656 -5.134 -5.004 1.00 2.86 N ATOM 349 CZ ARG A 23 2.171 -4.895 -6.217 1.00 3.59 C ATOM 350 NH1 ARG A 23 2.595 -5.877 -7.012 1.00 3.52 N ATOM 351 NH2 ARG A 23 2.259 -3.640 -6.630 1.00 4.96 N ATOM 0 H ARG A 23 -2.360 -6.906 -1.489 1.00 1.04 H new ATOM 0 HA ARG A 23 0.218 -5.612 -0.754 1.00 1.06 H new ATOM 0 HB2 ARG A 23 -1.032 -6.685 -3.181 1.00 1.31 H new ATOM 0 HB3 ARG A 23 -0.539 -5.015 -3.383 1.00 1.31 H new ATOM 0 HG2 ARG A 23 1.729 -5.654 -2.416 1.00 1.47 H new ATOM 0 HG3 ARG A 23 1.211 -7.328 -2.456 1.00 1.47 H new ATOM 0 HD2 ARG A 23 2.475 -6.988 -4.457 1.00 2.05 H new ATOM 0 HD3 ARG A 23 0.798 -7.049 -4.960 1.00 2.05 H new ATOM 0 HE ARG A 23 1.332 -4.333 -4.462 1.00 2.86 H new ATOM 0 HH11 ARG A 23 2.533 -6.847 -6.702 1.00 3.52 H new ATOM 0 HH12 ARG A 23 2.982 -5.659 -7.930 1.00 3.52 H new ATOM 0 HH21 ARG A 23 1.938 -2.881 -6.028 1.00 4.96 H new ATOM 0 HH22 ARG A 23 2.648 -3.432 -7.550 1.00 4.96 H new ATOM 365 N ALA A 24 -0.878 -3.257 -0.661 1.00 1.06 N ATOM 366 CA ALA A 24 -1.453 -1.912 -0.729 1.00 0.97 C ATOM 367 C ALA A 24 -0.505 -0.997 -1.498 1.00 1.09 C ATOM 368 O ALA A 24 0.495 -1.467 -2.049 1.00 1.05 O ATOM 369 CB ALA A 24 -1.779 -1.367 0.663 1.00 0.98 C ATOM 0 H ALA A 24 0.014 -3.305 -0.168 1.00 1.06 H new ATOM 0 HA ALA A 24 -2.401 -1.956 -1.264 1.00 0.97 H new ATOM 0 HB1 ALA A 24 -2.204 -0.367 0.572 1.00 0.98 H new ATOM 0 HB2 ALA A 24 -2.499 -2.024 1.152 1.00 0.98 H new ATOM 0 HB3 ALA A 24 -0.867 -1.321 1.258 1.00 0.98 H new ATOM 375 N TYR A 25 -0.841 0.293 -1.581 1.00 1.34 N ATOM 376 CA TYR A 25 -0.195 1.244 -2.473 1.00 1.26 C ATOM 377 C TYR A 25 -0.258 2.626 -1.827 1.00 1.15 C ATOM 378 O TYR A 25 -1.368 3.112 -1.627 1.00 1.04 O ATOM 379 CB TYR A 25 -0.990 1.261 -3.790 1.00 1.19 C ATOM 380 CG TYR A 25 -1.172 -0.095 -4.446 1.00 1.18 C ATOM 381 CD1 TYR A 25 -2.222 -0.921 -4.018 1.00 1.45 C ATOM 382 CD2 TYR A 25 -0.293 -0.560 -5.437 1.00 1.07 C ATOM 383 CE1 TYR A 25 -2.276 -2.258 -4.425 1.00 1.74 C ATOM 384 CE2 TYR A 25 -0.475 -1.842 -5.992 1.00 1.28 C ATOM 385 CZ TYR A 25 -1.416 -2.719 -5.426 1.00 1.67 C ATOM 386 OH TYR A 25 -1.501 -4.026 -5.803 1.00 2.16 O ATOM 0 H TYR A 25 -1.584 0.708 -1.018 1.00 1.34 H new ATOM 0 HA TYR A 25 0.844 0.972 -2.660 1.00 1.26 H new ATOM 0 HB2 TYR A 25 -1.973 1.690 -3.598 1.00 1.19 H new ATOM 0 HB3 TYR A 25 -0.485 1.923 -4.493 1.00 1.19 H new ATOM 0 HD1 TYR A 25 -2.991 -0.523 -3.372 1.00 1.45 H new ATOM 0 HD2 TYR A 25 0.522 0.064 -5.773 1.00 1.07 H new ATOM 0 HE1 TYR A 25 -2.982 -2.934 -3.966 1.00 1.74 H new ATOM 0 HE2 TYR A 25 0.106 -2.150 -6.849 1.00 1.28 H new ATOM 0 HH TYR A 25 -0.845 -4.206 -6.508 1.00 2.16 H new ATOM 396 N PHE A 26 0.890 3.267 -1.577 1.00 1.24 N ATOM 397 CA PHE A 26 1.037 4.587 -0.938 1.00 1.21 C ATOM 398 C PHE A 26 2.067 5.399 -1.719 1.00 1.24 C ATOM 399 O PHE A 26 2.817 4.836 -2.509 1.00 1.51 O ATOM 400 CB PHE A 26 1.391 4.480 0.573 1.00 1.47 C ATOM 401 CG PHE A 26 0.264 4.071 1.490 1.00 1.59 C ATOM 402 CD1 PHE A 26 -1.049 3.922 1.030 1.00 2.59 C ATOM 403 CD2 PHE A 26 0.576 3.563 2.752 1.00 1.68 C ATOM 404 CE1 PHE A 26 -1.783 2.813 1.456 1.00 2.32 C ATOM 405 CE2 PHE A 26 -0.294 2.636 3.344 1.00 1.49 C ATOM 406 CZ PHE A 26 -1.356 2.118 2.596 1.00 1.29 C ATOM 0 H PHE A 26 1.791 2.860 -1.827 1.00 1.24 H new ATOM 0 HA PHE A 26 0.078 5.104 -0.969 1.00 1.21 H new ATOM 0 HB2 PHE A 26 2.203 3.762 0.685 1.00 1.47 H new ATOM 0 HB3 PHE A 26 1.771 5.446 0.906 1.00 1.47 H new ATOM 0 HD1 PHE A 26 -1.485 4.649 0.360 1.00 2.59 H new ATOM 0 HD2 PHE A 26 1.473 3.879 3.264 1.00 1.68 H new ATOM 0 HE1 PHE A 26 -2.664 2.497 0.917 1.00 2.32 H new ATOM 0 HE2 PHE A 26 -0.145 2.325 4.368 1.00 1.49 H new ATOM 0 HZ PHE A 26 -1.839 1.198 2.892 1.00 1.29 H new ATOM 416 N ARG A 27 2.058 6.726 -1.589 1.00 1.18 N ATOM 417 CA ARG A 27 2.807 7.619 -2.466 1.00 1.15 C ATOM 418 C ARG A 27 4.303 7.318 -2.394 1.00 1.29 C ATOM 419 O ARG A 27 4.803 6.999 -1.318 1.00 1.68 O ATOM 420 CB ARG A 27 2.545 9.083 -2.080 1.00 1.59 C ATOM 421 CG ARG A 27 2.910 10.066 -3.204 1.00 2.01 C ATOM 422 CD ARG A 27 4.185 10.853 -2.882 1.00 2.63 C ATOM 423 NE ARG A 27 3.977 11.836 -1.807 1.00 2.95 N ATOM 424 CZ ARG A 27 3.491 13.076 -1.978 1.00 3.41 C ATOM 425 NH1 ARG A 27 2.993 13.447 -3.159 1.00 3.54 N ATOM 426 NH2 ARG A 27 3.506 13.940 -0.967 1.00 4.67 N ATOM 0 H ARG A 27 1.527 7.212 -0.867 1.00 1.18 H new ATOM 0 HA ARG A 27 2.471 7.456 -3.490 1.00 1.15 H new ATOM 0 HB2 ARG A 27 1.492 9.204 -1.824 1.00 1.59 H new ATOM 0 HB3 ARG A 27 3.120 9.328 -1.187 1.00 1.59 H new ATOM 0 HG2 ARG A 27 3.047 9.517 -4.136 1.00 2.01 H new ATOM 0 HG3 ARG A 27 2.085 10.760 -3.362 1.00 2.01 H new ATOM 0 HD2 ARG A 27 4.974 10.159 -2.590 1.00 2.63 H new ATOM 0 HD3 ARG A 27 4.529 11.367 -3.780 1.00 2.63 H new ATOM 0 HE ARG A 27 4.221 11.553 -0.858 1.00 2.95 H new ATOM 0 HH11 ARG A 27 2.980 12.788 -3.937 1.00 3.54 H new ATOM 0 HH12 ARG A 27 2.625 14.390 -3.284 1.00 3.54 H new ATOM 0 HH21 ARG A 27 3.886 13.660 -0.063 1.00 4.67 H new ATOM 0 HH22 ARG A 27 3.137 14.882 -1.096 1.00 4.67 H new ATOM 440 N ASN A 28 5.023 7.469 -3.506 1.00 1.61 N ATOM 441 CA ASN A 28 6.479 7.420 -3.514 1.00 1.99 C ATOM 442 C ASN A 28 7.037 8.738 -4.019 1.00 2.04 C ATOM 443 O ASN A 28 6.376 9.473 -4.754 1.00 2.16 O ATOM 444 CB ASN A 28 6.993 6.223 -4.317 1.00 2.53 C ATOM 445 CG ASN A 28 6.718 6.228 -5.818 1.00 2.81 C ATOM 446 OD1 ASN A 28 6.415 7.245 -6.434 1.00 3.03 O ATOM 447 ND2 ASN A 28 6.803 5.058 -6.437 1.00 3.58 N ATOM 0 H ASN A 28 4.610 7.629 -4.425 1.00 1.61 H new ATOM 0 HA ASN A 28 6.833 7.276 -2.493 1.00 1.99 H new ATOM 0 HB2 ASN A 28 8.071 6.154 -4.170 1.00 2.53 H new ATOM 0 HB3 ASN A 28 6.555 5.318 -3.895 1.00 2.53 H new ATOM 0 HD21 ASN A 28 6.615 4.996 -7.438 1.00 3.58 H new ATOM 0 HD22 ASN A 28 7.056 4.221 -5.912 1.00 3.58 H new ATOM 454 N GLY A 29 8.264 9.054 -3.631 1.00 2.34 N ATOM 455 CA GLY A 29 8.926 10.291 -3.984 1.00 2.62 C ATOM 456 C GLY A 29 9.619 10.086 -5.314 1.00 2.51 C ATOM 457 O GLY A 29 10.816 10.333 -5.442 1.00 3.16 O ATOM 0 H GLY A 29 8.835 8.441 -3.050 1.00 2.34 H new ATOM 0 HA2 GLY A 29 8.203 11.104 -4.052 1.00 2.62 H new ATOM 0 HA3 GLY A 29 9.648 10.569 -3.217 1.00 2.62 H new ATOM 461 N LYS A 30 8.879 9.577 -6.296 1.00 2.15 N ATOM 462 CA LYS A 30 9.346 9.367 -7.645 1.00 2.46 C ATOM 463 C LYS A 30 8.383 10.212 -8.480 1.00 2.11 C ATOM 464 O LYS A 30 8.536 11.435 -8.528 1.00 2.17 O ATOM 465 CB LYS A 30 9.386 7.851 -7.931 1.00 2.91 C ATOM 466 CG LYS A 30 10.202 7.053 -6.893 1.00 3.59 C ATOM 467 CD LYS A 30 11.702 7.352 -7.001 1.00 4.04 C ATOM 468 CE LYS A 30 12.531 6.572 -5.969 1.00 4.69 C ATOM 469 NZ LYS A 30 12.533 7.197 -4.629 1.00 5.54 N ATOM 0 H LYS A 30 7.909 9.294 -6.160 1.00 2.15 H new ATOM 0 HA LYS A 30 10.366 9.680 -7.869 1.00 2.46 H new ATOM 0 HB2 LYS A 30 8.366 7.466 -7.954 1.00 2.91 H new ATOM 0 HB3 LYS A 30 9.812 7.687 -8.921 1.00 2.91 H new ATOM 0 HG2 LYS A 30 9.853 7.298 -5.890 1.00 3.59 H new ATOM 0 HG3 LYS A 30 10.032 5.986 -7.038 1.00 3.59 H new ATOM 0 HD2 LYS A 30 12.048 7.103 -8.004 1.00 4.04 H new ATOM 0 HD3 LYS A 30 11.867 8.421 -6.863 1.00 4.04 H new ATOM 0 HE2 LYS A 30 12.139 5.558 -5.889 1.00 4.69 H new ATOM 0 HE3 LYS A 30 13.558 6.489 -6.325 1.00 4.69 H new ATOM 0 HZ1 LYS A 30 13.109 6.624 -3.980 1.00 5.54 H new ATOM 0 HZ2 LYS A 30 12.933 8.155 -4.693 1.00 5.54 H new ATOM 0 HZ3 LYS A 30 11.558 7.253 -4.270 1.00 5.54 H new ATOM 483 N GLY A 31 7.313 9.618 -8.998 1.00 2.13 N ATOM 484 CA GLY A 31 6.218 10.340 -9.632 1.00 2.00 C ATOM 485 C GLY A 31 4.864 9.660 -9.414 1.00 1.64 C ATOM 486 O GLY A 31 3.827 10.281 -9.651 1.00 2.45 O ATOM 0 H GLY A 31 7.181 8.607 -8.989 1.00 2.13 H new ATOM 0 HA2 GLY A 31 6.179 11.355 -9.237 1.00 2.00 H new ATOM 0 HA3 GLY A 31 6.412 10.422 -10.701 1.00 2.00 H new ATOM 490 N GLY A 32 4.840 8.396 -8.989 1.00 1.39 N ATOM 491 CA GLY A 32 3.631 7.598 -8.863 1.00 1.17 C ATOM 492 C GLY A 32 3.425 7.196 -7.410 1.00 0.99 C ATOM 493 O GLY A 32 3.676 7.984 -6.495 1.00 1.47 O ATOM 0 H GLY A 32 5.684 7.891 -8.718 1.00 1.39 H new ATOM 0 HA2 GLY A 32 2.771 8.166 -9.218 1.00 1.17 H new ATOM 0 HA3 GLY A 32 3.705 6.708 -9.489 1.00 1.17 H new ATOM 497 N CYS A 33 2.965 5.968 -7.200 1.00 0.69 N ATOM 498 CA CYS A 33 2.865 5.346 -5.891 1.00 0.87 C ATOM 499 C CYS A 33 3.852 4.188 -5.834 1.00 1.06 C ATOM 500 O CYS A 33 4.231 3.628 -6.869 1.00 1.19 O ATOM 501 CB CYS A 33 1.436 4.875 -5.595 1.00 1.04 C ATOM 502 SG CYS A 33 0.217 6.197 -5.410 1.00 0.99 S ATOM 0 H CYS A 33 2.644 5.364 -7.957 1.00 0.69 H new ATOM 0 HA CYS A 33 3.111 6.079 -5.123 1.00 0.87 H new ATOM 0 HB2 CYS A 33 1.114 4.214 -6.400 1.00 1.04 H new ATOM 0 HB3 CYS A 33 1.447 4.282 -4.681 1.00 1.04 H new ATOM 507 N ASP A 34 4.295 3.856 -4.629 1.00 1.32 N ATOM 508 CA ASP A 34 4.949 2.599 -4.317 1.00 1.52 C ATOM 509 C ASP A 34 3.869 1.558 -4.072 1.00 1.28 C ATOM 510 O ASP A 34 2.674 1.840 -4.173 1.00 1.64 O ATOM 511 CB ASP A 34 5.859 2.753 -3.083 1.00 2.01 C ATOM 512 CG ASP A 34 7.312 2.987 -3.426 1.00 2.73 C ATOM 513 OD1 ASP A 34 7.632 3.142 -4.624 1.00 3.12 O ATOM 514 OD2 ASP A 34 8.109 3.041 -2.470 1.00 3.69 O ATOM 0 H ASP A 34 4.205 4.473 -3.822 1.00 1.32 H new ATOM 0 HA ASP A 34 5.583 2.286 -5.147 1.00 1.52 H new ATOM 0 HB2 ASP A 34 5.499 3.585 -2.478 1.00 2.01 H new ATOM 0 HB3 ASP A 34 5.779 1.856 -2.469 1.00 2.01 H new ATOM 519 N SER A 35 4.298 0.342 -3.767 1.00 1.59 N ATOM 520 CA SER A 35 3.435 -0.739 -3.362 1.00 1.43 C ATOM 521 C SER A 35 4.258 -1.672 -2.500 1.00 1.35 C ATOM 522 O SER A 35 5.486 -1.594 -2.493 1.00 1.87 O ATOM 523 CB SER A 35 2.917 -1.463 -4.601 1.00 1.35 C ATOM 524 OG SER A 35 1.877 -2.379 -4.284 1.00 2.27 O ATOM 0 H SER A 35 5.284 0.081 -3.798 1.00 1.59 H new ATOM 0 HA SER A 35 2.575 -0.374 -2.801 1.00 1.43 H new ATOM 0 HB2 SER A 35 2.550 -0.732 -5.322 1.00 1.35 H new ATOM 0 HB3 SER A 35 3.738 -1.997 -5.079 1.00 1.35 H new ATOM 0 HG SER A 35 1.008 -1.958 -4.450 1.00 2.27 H new ATOM 530 N PHE A 36 3.571 -2.553 -1.794 1.00 1.07 N ATOM 531 CA PHE A 36 4.150 -3.409 -0.803 1.00 1.13 C ATOM 532 C PHE A 36 3.103 -4.388 -0.324 1.00 0.90 C ATOM 533 O PHE A 36 1.911 -4.084 -0.312 1.00 1.18 O ATOM 534 CB PHE A 36 4.658 -2.586 0.378 1.00 1.58 C ATOM 535 CG PHE A 36 3.978 -1.275 0.750 1.00 0.97 C ATOM 536 CD1 PHE A 36 2.615 -1.015 0.496 1.00 1.64 C ATOM 537 CD2 PHE A 36 4.803 -0.243 1.235 1.00 1.29 C ATOM 538 CE1 PHE A 36 2.047 0.186 0.929 1.00 2.51 C ATOM 539 CE2 PHE A 36 4.226 0.942 1.696 1.00 1.72 C ATOM 540 CZ PHE A 36 2.832 1.066 1.674 1.00 2.40 C ATOM 0 H PHE A 36 2.566 -2.688 -1.906 1.00 1.07 H new ATOM 0 HA PHE A 36 4.991 -3.947 -1.241 1.00 1.13 H new ATOM 0 HB2 PHE A 36 4.623 -3.229 1.258 1.00 1.58 H new ATOM 0 HB3 PHE A 36 5.708 -2.362 0.188 1.00 1.58 H new ATOM 0 HD1 PHE A 36 2.013 -1.741 -0.031 1.00 1.64 H new ATOM 0 HD2 PHE A 36 5.876 -0.367 1.251 1.00 1.29 H new ATOM 0 HE1 PHE A 36 1.022 0.428 0.692 1.00 2.51 H new ATOM 0 HE2 PHE A 36 4.844 1.748 2.063 1.00 1.72 H new ATOM 0 HZ PHE A 36 2.358 1.853 2.241 1.00 2.40 H new ATOM 550 N TRP A 37 3.578 -5.555 0.077 1.00 0.85 N ATOM 551 CA TRP A 37 2.867 -6.462 0.948 1.00 0.78 C ATOM 552 C TRP A 37 2.858 -5.813 2.327 1.00 0.64 C ATOM 553 O TRP A 37 3.881 -5.241 2.699 1.00 0.77 O ATOM 554 CB TRP A 37 3.676 -7.753 0.976 1.00 1.07 C ATOM 555 CG TRP A 37 4.005 -8.298 -0.376 1.00 1.47 C ATOM 556 CD1 TRP A 37 5.183 -8.156 -1.024 1.00 2.11 C ATOM 557 CD2 TRP A 37 3.111 -8.948 -1.316 1.00 1.67 C ATOM 558 NE1 TRP A 37 5.070 -8.650 -2.304 1.00 2.72 N ATOM 559 CE2 TRP A 37 3.789 -9.087 -2.562 1.00 2.44 C ATOM 560 CE3 TRP A 37 1.771 -9.380 -1.257 1.00 1.37 C ATOM 561 CZ2 TRP A 37 3.153 -9.586 -3.707 1.00 2.78 C ATOM 562 CZ3 TRP A 37 1.118 -9.856 -2.406 1.00 1.67 C ATOM 563 CH2 TRP A 37 1.806 -9.978 -3.625 1.00 2.43 C ATOM 0 H TRP A 37 4.495 -5.903 -0.205 1.00 0.85 H new ATOM 0 HA TRP A 37 1.846 -6.669 0.627 1.00 0.78 H new ATOM 0 HB2 TRP A 37 4.604 -7.576 1.520 1.00 1.07 H new ATOM 0 HB3 TRP A 37 3.119 -8.506 1.533 1.00 1.07 H new ATOM 0 HD1 TRP A 37 6.077 -7.721 -0.602 1.00 2.11 H new ATOM 0 HE1 TRP A 37 5.837 -8.688 -2.976 1.00 2.72 H new ATOM 0 HE3 TRP A 37 1.240 -9.345 -0.317 1.00 1.37 H new ATOM 0 HZ2 TRP A 37 3.691 -9.668 -4.640 1.00 2.78 H new ATOM 0 HZ3 TRP A 37 0.075 -10.131 -2.352 1.00 1.67 H new ATOM 0 HH2 TRP A 37 1.302 -10.371 -4.495 1.00 2.43 H new ATOM 574 N ILE A 38 1.762 -5.862 3.081 1.00 0.64 N ATOM 575 CA ILE A 38 1.745 -5.262 4.420 1.00 0.72 C ATOM 576 C ILE A 38 2.412 -6.206 5.439 1.00 0.95 C ATOM 577 O ILE A 38 2.747 -5.783 6.543 1.00 2.58 O ATOM 578 CB ILE A 38 0.316 -4.930 4.901 1.00 0.84 C ATOM 579 CG1 ILE A 38 -0.652 -4.601 3.750 1.00 0.70 C ATOM 580 CG2 ILE A 38 0.402 -3.783 5.931 1.00 1.16 C ATOM 581 CD1 ILE A 38 -2.061 -4.288 4.232 1.00 0.89 C ATOM 0 H ILE A 38 0.887 -6.302 2.798 1.00 0.64 H new ATOM 0 HA ILE A 38 2.302 -4.328 4.350 1.00 0.72 H new ATOM 0 HB ILE A 38 -0.106 -5.818 5.371 1.00 0.84 H new ATOM 0 HG12 ILE A 38 -0.267 -3.748 3.191 1.00 0.70 H new ATOM 0 HG13 ILE A 38 -0.688 -5.444 3.060 1.00 0.70 H new ATOM 0 HG21 ILE A 38 -0.599 -3.534 6.283 1.00 1.16 H new ATOM 0 HG22 ILE A 38 1.016 -4.097 6.775 1.00 1.16 H new ATOM 0 HG23 ILE A 38 0.850 -2.907 5.463 1.00 1.16 H new ATOM 0 HD11 ILE A 38 -2.697 -4.064 3.376 1.00 0.89 H new ATOM 0 HD12 ILE A 38 -2.462 -5.149 4.767 1.00 0.89 H new ATOM 0 HD13 ILE A 38 -2.034 -3.427 4.899 1.00 0.89 H new ATOM 593 N CYS A 39 2.555 -7.488 5.080 1.00 1.13 N ATOM 594 CA CYS A 39 2.735 -8.625 5.985 1.00 1.30 C ATOM 595 C CYS A 39 1.370 -8.920 6.609 1.00 1.85 C ATOM 596 O CYS A 39 0.636 -7.985 6.925 1.00 1.89 O ATOM 597 CB CYS A 39 3.741 -8.406 7.131 1.00 1.61 C ATOM 598 SG CYS A 39 5.395 -7.779 6.792 1.00 1.53 S ATOM 0 H CYS A 39 2.548 -7.772 4.100 1.00 1.13 H new ATOM 0 HA CYS A 39 3.142 -9.440 5.386 1.00 1.30 H new ATOM 0 HB2 CYS A 39 3.276 -7.720 7.839 1.00 1.61 H new ATOM 0 HB3 CYS A 39 3.858 -9.361 7.642 1.00 1.61 H new ATOM 603 N PRO A 40 1.007 -10.192 6.832 1.00 2.35 N ATOM 604 CA PRO A 40 -0.214 -10.519 7.550 1.00 2.74 C ATOM 605 C PRO A 40 -0.113 -10.004 8.989 1.00 2.75 C ATOM 606 O PRO A 40 -1.102 -9.589 9.590 1.00 2.84 O ATOM 607 CB PRO A 40 -0.349 -12.037 7.464 1.00 3.29 C ATOM 608 CG PRO A 40 1.091 -12.523 7.315 1.00 3.11 C ATOM 609 CD PRO A 40 1.796 -11.384 6.577 1.00 2.51 C ATOM 0 HA PRO A 40 -1.102 -10.048 7.127 1.00 2.74 H new ATOM 0 HB2 PRO A 40 -0.819 -12.448 8.357 1.00 3.29 H new ATOM 0 HB3 PRO A 40 -0.962 -12.337 6.614 1.00 3.29 H new ATOM 0 HG2 PRO A 40 1.550 -12.713 8.285 1.00 3.11 H new ATOM 0 HG3 PRO A 40 1.141 -13.454 6.751 1.00 3.11 H new ATOM 0 HD2 PRO A 40 2.818 -11.260 6.936 1.00 2.51 H new ATOM 0 HD3 PRO A 40 1.857 -11.590 5.508 1.00 2.51 H new ATOM 617 N GLU A 41 1.119 -9.982 9.504 1.00 2.79 N ATOM 618 CA GLU A 41 1.525 -9.429 10.772 1.00 2.85 C ATOM 619 C GLU A 41 0.828 -8.089 11.026 1.00 2.47 C ATOM 620 O GLU A 41 0.143 -7.916 12.036 1.00 2.65 O ATOM 621 CB GLU A 41 3.050 -9.251 10.651 1.00 2.99 C ATOM 622 CG GLU A 41 3.757 -8.904 11.953 1.00 3.11 C ATOM 623 CD GLU A 41 3.778 -10.039 12.950 1.00 4.20 C ATOM 624 OE1 GLU A 41 3.717 -11.207 12.519 1.00 5.58 O ATOM 625 OE2 GLU A 41 3.849 -9.712 14.153 1.00 4.22 O ATOM 0 H GLU A 41 1.908 -10.384 8.997 1.00 2.79 H new ATOM 0 HA GLU A 41 1.257 -10.071 11.611 1.00 2.85 H new ATOM 0 HB2 GLU A 41 3.479 -10.172 10.255 1.00 2.99 H new ATOM 0 HB3 GLU A 41 3.253 -8.466 9.923 1.00 2.99 H new ATOM 0 HG2 GLU A 41 4.782 -8.606 11.732 1.00 3.11 H new ATOM 0 HG3 GLU A 41 3.265 -8.043 12.406 1.00 3.11 H new ATOM 632 N ASP A 42 1.017 -7.138 10.111 1.00 2.03 N ATOM 633 CA ASP A 42 0.832 -5.724 10.392 1.00 1.52 C ATOM 634 C ASP A 42 -0.330 -5.150 9.596 1.00 1.23 C ATOM 635 O ASP A 42 -0.188 -4.117 8.959 1.00 1.75 O ATOM 636 CB ASP A 42 2.135 -4.977 10.073 1.00 1.73 C ATOM 637 CG ASP A 42 2.237 -3.711 10.892 1.00 1.94 C ATOM 638 OD1 ASP A 42 2.385 -3.819 12.127 1.00 2.66 O ATOM 639 OD2 ASP A 42 2.173 -2.604 10.327 1.00 2.47 O ATOM 0 H ASP A 42 1.304 -7.333 9.152 1.00 2.03 H new ATOM 0 HA ASP A 42 0.590 -5.600 11.448 1.00 1.52 H new ATOM 0 HB2 ASP A 42 2.990 -5.621 10.281 1.00 1.73 H new ATOM 0 HB3 ASP A 42 2.170 -4.733 9.011 1.00 1.73 H new ATOM 644 N HIS A 43 -1.495 -5.796 9.624 1.00 1.56 N ATOM 645 CA HIS A 43 -2.639 -5.351 8.840 1.00 1.73 C ATOM 646 C HIS A 43 -3.012 -3.888 9.091 1.00 1.82 C ATOM 647 O HIS A 43 -3.490 -3.226 8.189 1.00 3.30 O ATOM 648 CB HIS A 43 -3.825 -6.279 9.089 1.00 2.25 C ATOM 649 CG HIS A 43 -3.790 -7.595 8.353 1.00 2.28 C ATOM 650 ND1 HIS A 43 -4.785 -8.542 8.410 1.00 2.69 N ATOM 651 CD2 HIS A 43 -2.909 -7.982 7.376 1.00 2.24 C ATOM 652 CE1 HIS A 43 -4.517 -9.474 7.482 1.00 2.85 C ATOM 653 NE2 HIS A 43 -3.393 -9.169 6.812 1.00 2.63 N ATOM 0 H HIS A 43 -1.668 -6.631 10.184 1.00 1.56 H new ATOM 0 HA HIS A 43 -2.353 -5.402 7.789 1.00 1.73 H new ATOM 0 HB2 HIS A 43 -3.885 -6.483 10.158 1.00 2.25 H new ATOM 0 HB3 HIS A 43 -4.739 -5.753 8.813 1.00 2.25 H new ATOM 0 HD2 HIS A 43 -2.004 -7.464 7.092 1.00 2.24 H new ATOM 0 HE1 HIS A 43 -5.122 -10.350 7.299 1.00 2.85 H new ATOM 0 HE2 HIS A 43 -2.975 -9.697 6.045 1.00 2.63 H new ATOM 661 N THR A 44 -2.805 -3.360 10.292 1.00 0.93 N ATOM 662 CA THR A 44 -2.709 -1.929 10.562 1.00 1.18 C ATOM 663 C THR A 44 -3.950 -1.161 10.080 1.00 1.47 C ATOM 664 O THR A 44 -3.873 -0.037 9.574 1.00 1.87 O ATOM 665 CB THR A 44 -1.342 -1.394 10.071 1.00 1.45 C ATOM 666 OG1 THR A 44 -1.056 -0.154 10.686 1.00 2.16 O ATOM 667 CG2 THR A 44 -1.156 -1.239 8.552 1.00 1.17 C ATOM 0 H THR A 44 -2.696 -3.932 11.130 1.00 0.93 H new ATOM 0 HA THR A 44 -2.722 -1.751 11.637 1.00 1.18 H new ATOM 0 HB THR A 44 -0.646 -2.180 10.363 1.00 1.45 H new ATOM 0 HG1 THR A 44 -1.832 0.439 10.603 1.00 2.16 H new ATOM 0 HG21 THR A 44 -0.157 -0.856 8.345 1.00 1.17 H new ATOM 0 HG22 THR A 44 -1.281 -2.208 8.069 1.00 1.17 H new ATOM 0 HG23 THR A 44 -1.899 -0.542 8.164 1.00 1.17 H new ATOM 675 N GLY A 45 -5.125 -1.769 10.258 1.00 1.65 N ATOM 676 CA GLY A 45 -6.387 -1.227 9.782 1.00 2.23 C ATOM 677 C GLY A 45 -6.307 -0.872 8.301 1.00 2.50 C ATOM 678 O GLY A 45 -6.788 0.181 7.871 1.00 3.84 O ATOM 0 H GLY A 45 -5.221 -2.661 10.743 1.00 1.65 H new ATOM 0 HA2 GLY A 45 -7.183 -1.955 9.942 1.00 2.23 H new ATOM 0 HA3 GLY A 45 -6.646 -0.339 10.359 1.00 2.23 H new ATOM 682 N ALA A 46 -5.645 -1.726 7.527 1.00 1.56 N ATOM 683 CA ALA A 46 -5.320 -1.471 6.139 1.00 1.66 C ATOM 684 C ALA A 46 -6.493 -1.786 5.241 1.00 1.14 C ATOM 685 O ALA A 46 -6.472 -2.719 4.439 1.00 1.41 O ATOM 686 CB ALA A 46 -4.088 -2.244 5.671 1.00 2.28 C ATOM 0 H ALA A 46 -5.315 -2.632 7.860 1.00 1.56 H new ATOM 0 HA ALA A 46 -5.088 -0.408 6.070 1.00 1.66 H new ATOM 0 HB1 ALA A 46 -3.891 -2.015 4.624 1.00 2.28 H new ATOM 0 HB2 ALA A 46 -3.227 -1.956 6.274 1.00 2.28 H new ATOM 0 HB3 ALA A 46 -4.266 -3.314 5.781 1.00 2.28 H new ATOM 692 N ASP A 47 -7.461 -0.889 5.294 1.00 1.24 N ATOM 693 CA ASP A 47 -8.409 -0.760 4.201 1.00 1.48 C ATOM 694 C ASP A 47 -7.612 -0.157 3.046 1.00 1.52 C ATOM 695 O ASP A 47 -7.214 -0.878 2.131 1.00 2.92 O ATOM 696 CB ASP A 47 -9.573 0.141 4.607 1.00 2.19 C ATOM 697 CG ASP A 47 -10.390 0.521 3.390 1.00 2.86 C ATOM 698 OD1 ASP A 47 -10.369 -0.209 2.385 1.00 3.49 O ATOM 699 OD2 ASP A 47 -11.084 1.549 3.474 1.00 3.49 O ATOM 0 H ASP A 47 -7.611 -0.246 6.072 1.00 1.24 H new ATOM 0 HA ASP A 47 -8.849 -1.717 3.921 1.00 1.48 H new ATOM 0 HB2 ASP A 47 -10.204 -0.373 5.332 1.00 2.19 H new ATOM 0 HB3 ASP A 47 -9.194 1.039 5.095 1.00 2.19 H new ATOM 704 N TYR A 48 -7.264 1.124 3.178 1.00 1.53 N ATOM 705 CA TYR A 48 -6.323 1.796 2.299 1.00 1.55 C ATOM 706 C TYR A 48 -6.733 1.636 0.820 1.00 1.29 C ATOM 707 O TYR A 48 -7.924 1.638 0.513 1.00 1.72 O ATOM 708 CB TYR A 48 -4.896 1.335 2.666 1.00 1.89 C ATOM 709 CG TYR A 48 -4.309 1.940 3.934 1.00 3.48 C ATOM 710 CD1 TYR A 48 -4.201 3.337 4.040 1.00 4.80 C ATOM 711 CD2 TYR A 48 -3.559 1.139 4.814 1.00 4.16 C ATOM 712 CE1 TYR A 48 -3.445 3.921 5.069 1.00 6.45 C ATOM 713 CE2 TYR A 48 -2.812 1.719 5.853 1.00 5.81 C ATOM 714 CZ TYR A 48 -2.763 3.115 5.987 1.00 6.85 C ATOM 715 OH TYR A 48 -2.021 3.703 6.968 1.00 8.60 O ATOM 0 H TYR A 48 -7.637 1.727 3.911 1.00 1.53 H new ATOM 0 HA TYR A 48 -6.336 2.876 2.443 1.00 1.55 H new ATOM 0 HB2 TYR A 48 -4.901 0.250 2.772 1.00 1.89 H new ATOM 0 HB3 TYR A 48 -4.233 1.570 1.833 1.00 1.89 H new ATOM 0 HD1 TYR A 48 -4.705 3.968 3.323 1.00 4.80 H new ATOM 0 HD2 TYR A 48 -3.557 0.066 4.690 1.00 4.16 H new ATOM 0 HE1 TYR A 48 -3.390 4.996 5.152 1.00 6.45 H new ATOM 0 HE2 TYR A 48 -2.276 1.091 6.548 1.00 5.81 H new ATOM 0 HH TYR A 48 -1.609 3.011 7.526 1.00 8.60 H new ATOM 725 N TYR A 49 -5.773 1.587 -0.105 1.00 1.04 N ATOM 726 CA TYR A 49 -6.001 1.476 -1.537 1.00 1.01 C ATOM 727 C TYR A 49 -5.595 0.070 -1.955 1.00 1.12 C ATOM 728 O TYR A 49 -4.564 -0.421 -1.496 1.00 1.41 O ATOM 729 CB TYR A 49 -5.191 2.561 -2.260 1.00 1.04 C ATOM 730 CG TYR A 49 -5.733 3.958 -2.010 1.00 0.81 C ATOM 731 CD1 TYR A 49 -7.074 4.252 -2.332 1.00 0.87 C ATOM 732 CD2 TYR A 49 -4.947 4.928 -1.362 1.00 1.03 C ATOM 733 CE1 TYR A 49 -7.619 5.504 -2.020 1.00 0.91 C ATOM 734 CE2 TYR A 49 -5.512 6.171 -1.019 1.00 1.15 C ATOM 735 CZ TYR A 49 -6.855 6.445 -1.318 1.00 0.99 C ATOM 736 OH TYR A 49 -7.387 7.658 -0.996 1.00 1.30 O ATOM 0 H TYR A 49 -4.783 1.625 0.136 1.00 1.04 H new ATOM 0 HA TYR A 49 -7.047 1.631 -1.800 1.00 1.01 H new ATOM 0 HB2 TYR A 49 -4.153 2.514 -1.931 1.00 1.04 H new ATOM 0 HB3 TYR A 49 -5.196 2.360 -3.331 1.00 1.04 H new ATOM 0 HD1 TYR A 49 -7.684 3.508 -2.822 1.00 0.87 H new ATOM 0 HD2 TYR A 49 -3.913 4.720 -1.128 1.00 1.03 H new ATOM 0 HE1 TYR A 49 -8.628 5.744 -2.321 1.00 0.91 H new ATOM 0 HE2 TYR A 49 -4.909 6.917 -0.523 1.00 1.15 H new ATOM 0 HH TYR A 49 -6.722 8.188 -0.509 1.00 1.30 H new ATOM 746 N SER A 50 -6.425 -0.581 -2.770 1.00 1.03 N ATOM 747 CA SER A 50 -6.381 -2.014 -2.996 1.00 1.18 C ATOM 748 C SER A 50 -5.788 -2.378 -4.361 1.00 1.32 C ATOM 749 O SER A 50 -5.403 -3.530 -4.558 1.00 1.63 O ATOM 750 CB SER A 50 -7.798 -2.560 -2.790 1.00 1.30 C ATOM 751 OG SER A 50 -8.760 -1.664 -3.330 1.00 1.27 O ATOM 0 H SER A 50 -7.160 -0.111 -3.299 1.00 1.03 H new ATOM 0 HA SER A 50 -5.705 -2.482 -2.281 1.00 1.18 H new ATOM 0 HB2 SER A 50 -7.892 -3.535 -3.268 1.00 1.30 H new ATOM 0 HB3 SER A 50 -7.986 -2.707 -1.727 1.00 1.30 H new ATOM 0 HG SER A 50 -9.659 -2.028 -3.192 1.00 1.27 H new ATOM 757 N SER A 51 -5.689 -1.438 -5.303 1.00 1.32 N ATOM 758 CA SER A 51 -4.908 -1.611 -6.519 1.00 1.68 C ATOM 759 C SER A 51 -3.961 -0.425 -6.700 1.00 1.53 C ATOM 760 O SER A 51 -4.024 0.561 -5.966 1.00 1.56 O ATOM 761 CB SER A 51 -5.844 -1.788 -7.711 1.00 1.97 C ATOM 762 OG SER A 51 -6.523 -0.580 -7.999 1.00 1.95 O ATOM 0 H SER A 51 -6.153 -0.532 -5.239 1.00 1.32 H new ATOM 0 HA SER A 51 -4.296 -2.510 -6.445 1.00 1.68 H new ATOM 0 HB2 SER A 51 -5.273 -2.107 -8.583 1.00 1.97 H new ATOM 0 HB3 SER A 51 -6.567 -2.575 -7.498 1.00 1.97 H new ATOM 0 HG SER A 51 -7.239 -0.443 -7.344 1.00 1.95 H new ATOM 768 N TYR A 52 -3.076 -0.506 -7.691 1.00 1.40 N ATOM 769 CA TYR A 52 -2.133 0.562 -7.967 1.00 1.30 C ATOM 770 C TYR A 52 -2.910 1.790 -8.414 1.00 1.22 C ATOM 771 O TYR A 52 -2.700 2.903 -7.927 1.00 1.06 O ATOM 772 CB TYR A 52 -1.109 0.108 -9.014 1.00 1.42 C ATOM 773 CG TYR A 52 0.018 1.100 -9.186 1.00 1.55 C ATOM 774 CD1 TYR A 52 -0.201 2.322 -9.850 1.00 1.72 C ATOM 775 CD2 TYR A 52 1.237 0.871 -8.528 1.00 1.70 C ATOM 776 CE1 TYR A 52 0.769 3.334 -9.790 1.00 2.03 C ATOM 777 CE2 TYR A 52 2.222 1.868 -8.506 1.00 1.92 C ATOM 778 CZ TYR A 52 1.998 3.089 -9.161 1.00 2.07 C ATOM 779 OH TYR A 52 2.990 4.019 -9.239 1.00 2.34 O ATOM 0 H TYR A 52 -2.997 -1.308 -8.317 1.00 1.40 H new ATOM 0 HA TYR A 52 -1.570 0.818 -7.069 1.00 1.30 H new ATOM 0 HB2 TYR A 52 -0.698 -0.858 -8.721 1.00 1.42 H new ATOM 0 HB3 TYR A 52 -1.611 -0.037 -9.971 1.00 1.42 H new ATOM 0 HD1 TYR A 52 -1.114 2.480 -10.405 1.00 1.72 H new ATOM 0 HD2 TYR A 52 1.416 -0.075 -8.038 1.00 1.70 H new ATOM 0 HE1 TYR A 52 0.569 4.301 -10.228 1.00 2.03 H new ATOM 0 HE2 TYR A 52 3.153 1.697 -7.985 1.00 1.92 H new ATOM 0 HH TYR A 52 3.667 3.833 -8.556 1.00 2.34 H new ATOM 789 N ARG A 53 -3.779 1.586 -9.399 1.00 1.37 N ATOM 790 CA ARG A 53 -4.548 2.654 -9.997 1.00 1.37 C ATOM 791 C ARG A 53 -5.331 3.417 -8.941 1.00 1.29 C ATOM 792 O ARG A 53 -5.539 4.618 -9.105 1.00 1.23 O ATOM 793 CB ARG A 53 -5.496 2.102 -11.056 1.00 1.69 C ATOM 794 CG ARG A 53 -5.915 3.202 -12.037 1.00 1.60 C ATOM 795 CD ARG A 53 -6.043 2.573 -13.419 1.00 2.72 C ATOM 796 NE ARG A 53 -6.580 3.516 -14.403 1.00 3.19 N ATOM 797 CZ ARG A 53 -6.408 3.390 -15.724 1.00 4.47 C ATOM 798 NH1 ARG A 53 -5.884 2.267 -16.216 1.00 5.42 N ATOM 799 NH2 ARG A 53 -6.725 4.399 -16.533 1.00 5.42 N ATOM 0 H ARG A 53 -3.965 0.668 -9.802 1.00 1.37 H new ATOM 0 HA ARG A 53 -3.851 3.344 -10.474 1.00 1.37 H new ATOM 0 HB2 ARG A 53 -5.010 1.291 -11.598 1.00 1.69 H new ATOM 0 HB3 ARG A 53 -6.379 1.681 -10.576 1.00 1.69 H new ATOM 0 HG2 ARG A 53 -6.862 3.646 -11.731 1.00 1.60 H new ATOM 0 HG3 ARG A 53 -5.177 4.004 -12.050 1.00 1.60 H new ATOM 0 HD2 ARG A 53 -5.066 2.222 -13.749 1.00 2.72 H new ATOM 0 HD3 ARG A 53 -6.693 1.700 -13.361 1.00 2.72 H new ATOM 0 HE ARG A 53 -7.116 4.314 -14.062 1.00 3.19 H new ATOM 0 HH11 ARG A 53 -5.617 1.510 -15.586 1.00 5.42 H new ATOM 0 HH12 ARG A 53 -5.750 2.165 -17.222 1.00 5.42 H new ATOM 0 HH21 ARG A 53 -7.098 5.266 -16.145 1.00 5.42 H new ATOM 0 HH22 ARG A 53 -6.595 4.305 -17.540 1.00 5.42 H new ATOM 813 N ASP A 54 -5.773 2.734 -7.882 1.00 1.40 N ATOM 814 CA ASP A 54 -6.454 3.398 -6.787 1.00 1.40 C ATOM 815 C ASP A 54 -5.560 4.489 -6.231 1.00 0.99 C ATOM 816 O ASP A 54 -5.909 5.664 -6.292 1.00 0.93 O ATOM 817 CB ASP A 54 -6.855 2.435 -5.666 1.00 1.71 C ATOM 818 CG ASP A 54 -7.990 1.512 -6.022 1.00 2.48 C ATOM 819 OD1 ASP A 54 -9.008 2.010 -6.543 1.00 2.24 O ATOM 820 OD2 ASP A 54 -7.813 0.296 -5.808 1.00 4.04 O ATOM 0 H ASP A 54 -5.668 1.726 -7.767 1.00 1.40 H new ATOM 0 HA ASP A 54 -7.376 3.822 -7.185 1.00 1.40 H new ATOM 0 HB2 ASP A 54 -5.987 1.836 -5.389 1.00 1.71 H new ATOM 0 HB3 ASP A 54 -7.135 3.015 -4.787 1.00 1.71 H new ATOM 825 N CYS A 55 -4.390 4.112 -5.717 1.00 0.84 N ATOM 826 CA CYS A 55 -3.464 5.090 -5.166 1.00 0.54 C ATOM 827 C CYS A 55 -3.135 6.161 -6.193 1.00 0.45 C ATOM 828 O CYS A 55 -3.186 7.347 -5.879 1.00 0.50 O ATOM 829 CB CYS A 55 -2.212 4.404 -4.637 1.00 0.68 C ATOM 830 SG CYS A 55 -1.023 5.527 -3.871 1.00 0.81 S ATOM 0 H CYS A 55 -4.067 3.146 -5.672 1.00 0.84 H new ATOM 0 HA CYS A 55 -3.944 5.588 -4.323 1.00 0.54 H new ATOM 0 HB2 CYS A 55 -2.505 3.650 -3.907 1.00 0.68 H new ATOM 0 HB3 CYS A 55 -1.723 3.880 -5.458 1.00 0.68 H new ATOM 835 N PHE A 56 -2.867 5.755 -7.438 1.00 0.54 N ATOM 836 CA PHE A 56 -2.625 6.685 -8.532 1.00 0.70 C ATOM 837 C PHE A 56 -3.711 7.765 -8.563 1.00 0.89 C ATOM 838 O PHE A 56 -3.438 8.943 -8.346 1.00 0.98 O ATOM 839 CB PHE A 56 -2.514 5.950 -9.875 1.00 0.85 C ATOM 840 CG PHE A 56 -2.095 6.839 -11.033 1.00 1.23 C ATOM 841 CD1 PHE A 56 -0.730 7.073 -11.285 1.00 1.31 C ATOM 842 CD2 PHE A 56 -3.068 7.477 -11.825 1.00 1.78 C ATOM 843 CE1 PHE A 56 -0.342 7.951 -12.311 1.00 1.78 C ATOM 844 CE2 PHE A 56 -2.678 8.384 -12.827 1.00 2.22 C ATOM 845 CZ PHE A 56 -1.315 8.628 -13.064 1.00 2.18 C ATOM 0 H PHE A 56 -2.813 4.773 -7.710 1.00 0.54 H new ATOM 0 HA PHE A 56 -1.668 7.177 -8.360 1.00 0.70 H new ATOM 0 HB2 PHE A 56 -1.794 5.138 -9.775 1.00 0.85 H new ATOM 0 HB3 PHE A 56 -3.476 5.495 -10.109 1.00 0.85 H new ATOM 0 HD1 PHE A 56 0.021 6.576 -10.688 1.00 1.31 H new ATOM 0 HD2 PHE A 56 -4.116 7.270 -11.663 1.00 1.78 H new ATOM 0 HE1 PHE A 56 0.706 8.105 -12.521 1.00 1.78 H new ATOM 0 HE2 PHE A 56 -3.427 8.893 -13.415 1.00 2.22 H new ATOM 0 HZ PHE A 56 -1.016 9.335 -13.824 1.00 2.18 H new ATOM 855 N ASN A 57 -4.964 7.392 -8.822 1.00 1.03 N ATOM 856 CA ASN A 57 -5.995 8.404 -9.033 1.00 1.25 C ATOM 857 C ASN A 57 -6.368 9.109 -7.741 1.00 1.27 C ATOM 858 O ASN A 57 -6.764 10.272 -7.760 1.00 1.46 O ATOM 859 CB ASN A 57 -7.245 7.835 -9.718 1.00 1.45 C ATOM 860 CG ASN A 57 -8.170 7.095 -8.753 1.00 3.05 C ATOM 861 OD1 ASN A 57 -8.997 7.701 -8.077 1.00 4.55 O ATOM 862 ND2 ASN A 57 -8.045 5.778 -8.681 1.00 3.46 N ATOM 0 H ASN A 57 -5.283 6.425 -8.889 1.00 1.03 H new ATOM 0 HA ASN A 57 -5.560 9.141 -9.708 1.00 1.25 H new ATOM 0 HB2 ASN A 57 -7.796 8.649 -10.189 1.00 1.45 H new ATOM 0 HB3 ASN A 57 -6.939 7.155 -10.513 1.00 1.45 H new ATOM 0 HD21 ASN A 57 -8.644 5.242 -8.053 1.00 3.46 H new ATOM 0 HD22 ASN A 57 -7.350 5.300 -9.254 1.00 3.46 H new ATOM 869 N ALA A 58 -6.237 8.426 -6.613 1.00 1.12 N ATOM 870 CA ALA A 58 -6.597 8.989 -5.333 1.00 1.20 C ATOM 871 C ALA A 58 -5.603 10.058 -4.896 1.00 1.16 C ATOM 872 O ALA A 58 -5.919 10.834 -3.992 1.00 1.40 O ATOM 873 CB ALA A 58 -6.622 7.868 -4.298 1.00 1.15 C ATOM 0 H ALA A 58 -5.880 7.472 -6.566 1.00 1.12 H new ATOM 0 HA ALA A 58 -7.577 9.457 -5.420 1.00 1.20 H new ATOM 0 HB1 ALA A 58 -6.893 8.277 -3.325 1.00 1.15 H new ATOM 0 HB2 ALA A 58 -7.355 7.117 -4.592 1.00 1.15 H new ATOM 0 HB3 ALA A 58 -5.636 7.408 -4.237 1.00 1.15 H new ATOM 879 N CYS A 59 -4.384 10.050 -5.436 1.00 1.04 N ATOM 880 CA CYS A 59 -3.274 10.714 -4.768 1.00 1.08 C ATOM 881 C CYS A 59 -2.341 11.484 -5.685 1.00 1.12 C ATOM 882 O CYS A 59 -1.618 12.357 -5.192 1.00 1.29 O ATOM 883 CB CYS A 59 -2.484 9.647 -4.036 1.00 1.13 C ATOM 884 SG CYS A 59 -1.278 10.271 -2.880 1.00 1.59 S ATOM 0 H CYS A 59 -4.146 9.598 -6.319 1.00 1.04 H new ATOM 0 HA CYS A 59 -3.702 11.463 -4.102 1.00 1.08 H new ATOM 0 HB2 CYS A 59 -3.181 9.002 -3.500 1.00 1.13 H new ATOM 0 HB3 CYS A 59 -1.974 9.024 -4.771 1.00 1.13 H new ATOM 889 N ILE A 60 -2.314 11.167 -6.980 1.00 1.07 N ATOM 890 CA ILE A 60 -1.364 11.770 -7.898 1.00 1.13 C ATOM 891 C ILE A 60 -2.059 12.954 -8.562 1.00 1.19 C ATOM 892 O ILE A 60 -2.948 12.683 -9.399 1.00 2.26 O ATOM 893 CB ILE A 60 -0.806 10.699 -8.853 1.00 1.21 C ATOM 894 CG1 ILE A 60 -0.204 9.507 -8.075 1.00 1.15 C ATOM 895 CG2 ILE A 60 0.245 11.301 -9.789 1.00 1.40 C ATOM 896 CD1 ILE A 60 0.927 9.855 -7.103 1.00 1.21 C ATOM 0 H ILE A 60 -2.945 10.492 -7.412 1.00 1.07 H new ATOM 0 HA ILE A 60 -0.480 12.165 -7.397 1.00 1.13 H new ATOM 0 HB ILE A 60 -1.639 10.328 -9.451 1.00 1.21 H new ATOM 0 HG12 ILE A 60 -1.003 9.021 -7.515 1.00 1.15 H new ATOM 0 HG13 ILE A 60 0.170 8.779 -8.794 1.00 1.15 H new ATOM 0 HG21 ILE A 60 0.626 10.526 -10.455 1.00 1.40 H new ATOM 0 HG22 ILE A 60 -0.207 12.097 -10.380 1.00 1.40 H new ATOM 0 HG23 ILE A 60 1.066 11.709 -9.200 1.00 1.40 H new ATOM 0 HD11 ILE A 60 1.276 8.947 -6.611 1.00 1.21 H new ATOM 0 HD12 ILE A 60 1.751 10.310 -7.652 1.00 1.21 H new ATOM 0 HD13 ILE A 60 0.560 10.556 -6.353 1.00 1.21 H new