USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 TYR OH : rot 180:sc= 0.106 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 144:sc= 0.172 (180deg=0) USER MOD Set 2.1: A 16 HIS :FLIP no HD1:sc= 0 F(o=-3.4,f=-2.1) USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -2.14! C(o=-3!,f=-2.1!) USER MOD Single : A 5 ASN : amide:sc=-0.00104 K(o=-0.001,f=-0.87) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0935 F(o=-0.83!,f=-0.094) USER MOD Single : A 18 HIS : no HD1:sc= -0.247 K(o=-0.25,f=-0.93) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 68:sc= 0.552 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.2) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= -0.0258 (180deg=-0.282) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 3.032 -2.332 5.508 1.00 0.87 N ATOM 11 CA PHE A 2 1.981 -3.146 4.916 1.00 0.62 C ATOM 12 C PHE A 2 2.315 -3.481 3.466 1.00 0.61 C ATOM 13 O PHE A 2 1.573 -3.137 2.548 1.00 1.03 O ATOM 14 CB PHE A 2 0.631 -2.423 4.991 1.00 0.60 C ATOM 15 CG PHE A 2 0.215 -2.056 6.387 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.245 -3.025 7.262 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.278 -0.742 6.820 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.629 -2.691 8.546 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.106 -0.402 8.104 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.544 -1.376 8.971 1.00 1.06 C ATOM 0 HA PHE A 2 1.911 -4.075 5.483 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.681 -1.517 4.387 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.136 -3.059 4.549 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.304 -4.053 6.937 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.631 0.026 6.147 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.995 -3.454 9.217 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.062 0.628 8.426 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.821 -1.115 9.982 1.00 1.06 H new ATOM 30 N GLY A 3 3.449 -4.138 3.268 1.00 0.70 N ATOM 31 CA GLY A 3 3.896 -4.471 1.931 1.00 0.68 C ATOM 32 C GLY A 3 4.753 -3.376 1.336 1.00 0.62 C ATOM 33 O GLY A 3 5.605 -3.629 0.491 1.00 0.93 O ATOM 0 H GLY A 3 4.071 -4.448 4.015 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.463 -5.402 1.959 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.031 -4.644 1.291 1.00 0.68 H new ATOM 37 N CYS A 4 4.525 -2.158 1.792 1.00 0.67 N ATOM 38 CA CYS A 4 5.276 -1.009 1.327 1.00 0.67 C ATOM 39 C CYS A 4 6.520 -0.808 2.174 1.00 0.63 C ATOM 40 O CYS A 4 6.478 -0.152 3.215 1.00 0.99 O ATOM 41 CB CYS A 4 4.395 0.231 1.375 1.00 0.92 C ATOM 42 SG CYS A 4 2.900 0.091 0.354 1.00 1.42 S ATOM 0 H CYS A 4 3.817 -1.939 2.492 1.00 0.67 H new ATOM 0 HA CYS A 4 5.590 -1.184 0.298 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.104 0.422 2.408 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.974 1.093 1.043 1.00 0.92 H new ATOM 47 N ASN A 5 7.623 -1.389 1.738 1.00 0.63 N ATOM 48 CA ASN A 5 8.864 -1.317 2.488 1.00 0.68 C ATOM 49 C ASN A 5 9.967 -0.650 1.672 1.00 0.67 C ATOM 50 O ASN A 5 11.139 -1.014 1.778 1.00 0.87 O ATOM 51 CB ASN A 5 9.294 -2.719 2.935 1.00 0.85 C ATOM 52 CG ASN A 5 8.398 -3.278 4.028 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.885 -2.536 4.870 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.187 -4.583 4.017 1.00 0.92 N ATOM 0 H ASN A 5 7.685 -1.917 0.867 1.00 0.63 H new ATOM 0 HA ASN A 5 8.691 -0.704 3.372 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.279 -3.391 2.077 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.322 -2.683 3.295 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.583 -5.008 4.720 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.628 -5.165 3.305 1.00 0.92 H new ATOM 61 N GLY A 6 9.586 0.325 0.856 1.00 0.64 N ATOM 62 CA GLY A 6 10.567 1.126 0.145 1.00 0.77 C ATOM 63 C GLY A 6 10.595 0.856 -1.337 1.00 0.55 C ATOM 64 O GLY A 6 9.994 -0.100 -1.796 1.00 0.55 O ATOM 0 H GLY A 6 8.615 0.576 0.673 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.353 2.182 0.311 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.555 0.932 0.562 1.00 0.77 H new ATOM 68 N PRO A 7 11.319 1.684 -2.106 1.00 0.72 N ATOM 69 CA PRO A 7 11.362 1.604 -3.576 1.00 0.81 C ATOM 70 C PRO A 7 11.750 0.223 -4.097 1.00 0.78 C ATOM 71 O PRO A 7 11.385 -0.162 -5.208 1.00 0.97 O ATOM 72 CB PRO A 7 12.437 2.626 -3.971 1.00 1.07 C ATOM 73 CG PRO A 7 13.140 2.996 -2.708 1.00 1.06 C ATOM 74 CD PRO A 7 12.155 2.780 -1.600 1.00 1.03 C ATOM 0 HA PRO A 7 10.378 1.801 -4.001 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.133 2.200 -4.694 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.988 3.503 -4.439 1.00 1.07 H new ATOM 0 HG2 PRO A 7 14.029 2.382 -2.563 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.471 4.034 -2.737 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.650 2.511 -0.667 1.00 1.03 H new ATOM 0 HD3 PRO A 7 11.568 3.677 -1.402 1.00 1.03 H new ATOM 82 N TRP A 8 12.491 -0.511 -3.292 1.00 0.77 N ATOM 83 CA TRP A 8 12.976 -1.828 -3.679 1.00 0.98 C ATOM 84 C TRP A 8 12.060 -2.922 -3.139 1.00 0.88 C ATOM 85 O TRP A 8 12.243 -4.102 -3.439 1.00 1.10 O ATOM 86 CB TRP A 8 14.390 -2.044 -3.136 1.00 1.25 C ATOM 87 CG TRP A 8 15.100 -0.771 -2.792 1.00 1.34 C ATOM 88 CD1 TRP A 8 15.081 -0.130 -1.587 1.00 1.33 C ATOM 89 CD2 TRP A 8 15.928 0.017 -3.653 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.842 1.010 -1.646 1.00 1.96 N ATOM 91 CE2 TRP A 8 16.376 1.122 -2.903 1.00 2.56 C ATOM 92 CE3 TRP A 8 16.335 -0.104 -4.984 1.00 2.70 C ATOM 93 CZ2 TRP A 8 17.209 2.097 -3.442 1.00 3.57 C ATOM 94 CZ3 TRP A 8 17.162 0.866 -5.517 1.00 3.69 C ATOM 95 CH2 TRP A 8 17.591 1.954 -4.747 1.00 4.12 C ATOM 0 H TRP A 8 12.774 -0.218 -2.357 1.00 0.77 H new ATOM 0 HA TRP A 8 12.986 -1.880 -4.768 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.337 -2.673 -2.247 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.976 -2.588 -3.877 1.00 1.25 H new ATOM 0 HD1 TRP A 8 14.545 -0.471 -0.714 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.987 1.667 -0.879 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.009 -0.940 -5.585 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 17.542 2.937 -2.851 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 17.483 0.784 -6.545 1.00 3.69 H new ATOM 0 HH2 TRP A 8 18.237 2.696 -5.193 1.00 4.12 H new ATOM 106 N ASN A 9 11.072 -2.530 -2.350 1.00 0.66 N ATOM 107 CA ASN A 9 10.231 -3.493 -1.652 1.00 0.70 C ATOM 108 C ASN A 9 8.848 -2.899 -1.385 1.00 0.61 C ATOM 109 O ASN A 9 8.288 -3.068 -0.307 1.00 0.83 O ATOM 110 CB ASN A 9 10.906 -3.886 -0.328 1.00 0.88 C ATOM 111 CG ASN A 9 10.458 -5.237 0.224 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.202 -5.599 0.024 1.00 1.60 O flip ATOM 113 ND2 ASN A 9 11.245 -5.944 0.853 1.00 1.30 N flip ATOM 0 H ASN A 9 10.832 -1.554 -2.176 1.00 0.66 H new ATOM 0 HA ASN A 9 10.106 -4.380 -2.274 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.986 -3.906 -0.475 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.700 -3.116 0.415 1.00 0.88 H new ATOM 0 HD21 ASN A 9 12.208 -5.637 0.991 1.00 1.30 H new ATOM 0 HD22 ASN A 9 10.934 -6.837 1.237 1.00 1.30 H new ATOM 120 N GLU A 10 8.299 -2.189 -2.358 1.00 0.63 N ATOM 121 CA GLU A 10 6.981 -1.596 -2.196 1.00 0.64 C ATOM 122 C GLU A 10 5.932 -2.391 -2.957 1.00 0.55 C ATOM 123 O GLU A 10 5.658 -2.138 -4.131 1.00 1.21 O ATOM 124 CB GLU A 10 6.967 -0.122 -2.620 1.00 0.89 C ATOM 125 CG GLU A 10 7.770 0.183 -3.871 1.00 0.69 C ATOM 126 CD GLU A 10 7.556 1.597 -4.366 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.509 2.402 -4.312 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.430 1.921 -4.795 1.00 1.55 O ATOM 0 H GLU A 10 8.740 -2.010 -3.260 1.00 0.63 H new ATOM 0 HA GLU A 10 6.734 -1.632 -1.135 1.00 0.64 H new ATOM 0 HB2 GLU A 10 5.934 0.186 -2.783 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.354 0.482 -1.799 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.829 0.030 -3.665 1.00 0.69 H new ATOM 0 HG3 GLU A 10 7.493 -0.520 -4.657 1.00 0.69 H new ATOM 135 N ASP A 11 5.362 -3.371 -2.277 1.00 0.55 N ATOM 136 CA ASP A 11 4.326 -4.208 -2.856 1.00 0.50 C ATOM 137 C ASP A 11 2.984 -3.497 -2.806 1.00 0.53 C ATOM 138 O ASP A 11 2.253 -3.604 -1.817 1.00 1.03 O ATOM 139 CB ASP A 11 4.236 -5.546 -2.120 1.00 0.65 C ATOM 140 CG ASP A 11 5.396 -6.467 -2.436 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.475 -6.310 -1.827 1.00 1.78 O ATOM 142 OD2 ASP A 11 5.232 -7.359 -3.295 1.00 1.49 O ATOM 0 H ASP A 11 5.602 -3.608 -1.314 1.00 0.55 H new ATOM 0 HA ASP A 11 4.587 -4.401 -3.897 1.00 0.50 H new ATOM 0 HB2 ASP A 11 4.205 -5.364 -1.046 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.302 -6.040 -2.387 1.00 0.65 H new ATOM 147 N ASP A 12 2.673 -2.768 -3.872 1.00 0.60 N ATOM 148 CA ASP A 12 1.408 -2.042 -3.976 1.00 0.64 C ATOM 149 C ASP A 12 0.232 -2.989 -3.805 1.00 0.51 C ATOM 150 O ASP A 12 -0.803 -2.615 -3.261 1.00 0.51 O ATOM 151 CB ASP A 12 1.289 -1.335 -5.330 1.00 0.85 C ATOM 152 CG ASP A 12 2.390 -0.326 -5.580 1.00 1.58 C ATOM 153 OD1 ASP A 12 3.368 -0.677 -6.279 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.273 0.827 -5.109 1.00 1.76 O ATOM 0 H ASP A 12 3.283 -2.663 -4.683 1.00 0.60 H new ATOM 0 HA ASP A 12 1.393 -1.295 -3.182 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.303 -2.082 -6.124 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.324 -0.830 -5.385 1.00 0.85 H new ATOM 159 N LEU A 13 0.407 -4.222 -4.266 1.00 0.47 N ATOM 160 CA LEU A 13 -0.626 -5.245 -4.160 1.00 0.44 C ATOM 161 C LEU A 13 -1.024 -5.457 -2.703 1.00 0.34 C ATOM 162 O LEU A 13 -2.202 -5.417 -2.357 1.00 0.31 O ATOM 163 CB LEU A 13 -0.113 -6.554 -4.778 1.00 0.52 C ATOM 164 CG LEU A 13 -1.133 -7.697 -4.912 1.00 0.68 C ATOM 165 CD1 LEU A 13 -1.211 -8.496 -3.631 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.506 -7.158 -5.290 1.00 0.98 C ATOM 0 H LEU A 13 1.263 -4.539 -4.721 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.512 -4.917 -4.704 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.282 -6.331 -5.769 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.722 -6.911 -4.175 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.796 -8.358 -5.710 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -1.938 -9.300 -3.747 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -0.233 -8.921 -3.407 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -1.518 -7.844 -2.814 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.210 -7.985 -5.379 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.851 -6.469 -4.519 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.441 -6.633 -6.243 1.00 0.98 H new ATOM 178 N ARG A 14 -0.030 -5.686 -1.859 1.00 0.35 N ATOM 179 CA ARG A 14 -0.263 -5.903 -0.434 1.00 0.36 C ATOM 180 C ARG A 14 -0.934 -4.698 0.216 1.00 0.33 C ATOM 181 O ARG A 14 -1.892 -4.849 0.977 1.00 0.37 O ATOM 182 CB ARG A 14 1.054 -6.208 0.266 1.00 0.46 C ATOM 183 CG ARG A 14 1.581 -7.601 -0.034 1.00 0.77 C ATOM 184 CD ARG A 14 2.937 -7.833 0.600 1.00 1.03 C ATOM 185 NE ARG A 14 2.885 -7.747 2.060 1.00 1.93 N ATOM 186 CZ ARG A 14 3.874 -8.131 2.865 1.00 2.94 C ATOM 187 NH1 ARG A 14 4.984 -8.653 2.360 1.00 3.20 N ATOM 188 NH2 ARG A 14 3.749 -7.995 4.177 1.00 4.04 N ATOM 0 H ARG A 14 0.951 -5.727 -2.135 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.936 -6.754 -0.331 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.798 -5.472 -0.037 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.920 -6.101 1.342 1.00 0.46 H new ATOM 0 HG2 ARG A 14 0.875 -8.345 0.334 1.00 0.77 H new ATOM 0 HG3 ARG A 14 1.655 -7.738 -1.113 1.00 0.77 H new ATOM 0 HD2 ARG A 14 3.310 -8.815 0.308 1.00 1.03 H new ATOM 0 HD3 ARG A 14 3.645 -7.097 0.219 1.00 1.03 H new ATOM 0 HE ARG A 14 2.039 -7.370 2.487 1.00 1.93 H new ATOM 0 HH11 ARG A 14 5.083 -8.762 1.351 1.00 3.20 H new ATOM 0 HH12 ARG A 14 5.738 -8.945 2.981 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.896 -7.597 4.569 1.00 4.04 H new ATOM 0 HH22 ARG A 14 4.506 -8.289 4.795 1.00 4.04 H new ATOM 202 N CYS A 15 -0.417 -3.514 -0.071 1.00 0.34 N ATOM 203 CA CYS A 15 -1.042 -2.269 0.378 1.00 0.37 C ATOM 204 C CYS A 15 -2.499 -2.208 -0.090 1.00 0.27 C ATOM 205 O CYS A 15 -3.410 -1.951 0.699 1.00 0.28 O ATOM 206 CB CYS A 15 -0.259 -1.063 -0.150 1.00 0.50 C ATOM 207 SG CYS A 15 -0.961 0.558 0.304 1.00 1.47 S ATOM 0 H CYS A 15 0.436 -3.383 -0.614 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.027 -2.242 1.468 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.763 -1.119 0.224 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.205 -1.129 -1.237 1.00 0.50 H new ATOM 212 N HIS A 16 -2.704 -2.482 -1.376 1.00 0.26 N ATOM 213 CA HIS A 16 -4.038 -2.557 -1.969 1.00 0.25 C ATOM 214 C HIS A 16 -4.944 -3.496 -1.173 1.00 0.23 C ATOM 215 O HIS A 16 -6.059 -3.128 -0.802 1.00 0.26 O ATOM 216 CB HIS A 16 -3.922 -3.030 -3.431 1.00 0.33 C ATOM 217 CG HIS A 16 -5.180 -3.609 -4.013 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.584 -4.896 -4.132 1.00 0.67 N flip ATOM 219 CD2 HIS A 16 -6.191 -2.843 -4.545 1.00 0.55 C flip ATOM 220 CE1 HIS A 16 -6.823 -4.881 -4.722 1.00 0.83 C flip ATOM 221 NE2 HIS A 16 -7.164 -3.629 -4.961 1.00 0.75 N flip ATOM 0 H HIS A 16 -1.949 -2.659 -2.038 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.489 -1.565 -1.944 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.610 -2.186 -4.046 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.133 -3.779 -3.493 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -6.188 -1.765 -4.612 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.420 -5.751 -4.953 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -8.034 -3.321 -5.395 1.00 0.75 H new ATOM 230 N ASN A 17 -4.461 -4.703 -0.926 1.00 0.26 N ATOM 231 CA ASN A 17 -5.233 -5.708 -0.210 1.00 0.34 C ATOM 232 C ASN A 17 -5.537 -5.262 1.213 1.00 0.34 C ATOM 233 O ASN A 17 -6.620 -5.525 1.734 1.00 0.42 O ATOM 234 CB ASN A 17 -4.490 -7.043 -0.204 1.00 0.43 C ATOM 235 CG ASN A 17 -4.483 -7.701 -1.570 1.00 0.50 C ATOM 236 OD1 ASN A 17 -3.482 -8.522 -1.824 1.00 0.53 O flip ATOM 237 ND2 ASN A 17 -5.380 -7.485 -2.385 1.00 0.58 N flip ATOM 0 H ASN A 17 -3.532 -5.013 -1.212 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.183 -5.836 -0.730 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.463 -6.884 0.126 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.957 -7.713 0.518 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -6.138 -6.843 -2.151 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -5.366 -7.948 -3.294 1.00 0.58 H new ATOM 244 N HIS A 18 -4.590 -4.570 1.831 1.00 0.32 N ATOM 245 CA HIS A 18 -4.792 -4.034 3.173 1.00 0.37 C ATOM 246 C HIS A 18 -5.916 -3.005 3.166 1.00 0.34 C ATOM 247 O HIS A 18 -6.764 -2.994 4.054 1.00 0.44 O ATOM 248 CB HIS A 18 -3.500 -3.400 3.704 1.00 0.42 C ATOM 249 CG HIS A 18 -3.634 -2.814 5.077 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.926 -3.567 6.194 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.525 -1.536 5.507 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.991 -2.777 7.250 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.752 -1.539 6.860 1.00 0.71 N ATOM 0 H HIS A 18 -3.676 -4.366 1.427 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.069 -4.856 3.832 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.714 -4.155 3.716 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.180 -2.618 3.015 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.301 -0.673 4.898 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.204 -3.091 8.261 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.738 -0.718 7.466 1.00 0.71 H new ATOM 262 N CYS A 19 -5.923 -2.158 2.148 1.00 0.25 N ATOM 263 CA CYS A 19 -6.930 -1.112 2.024 1.00 0.25 C ATOM 264 C CYS A 19 -8.291 -1.692 1.640 1.00 0.21 C ATOM 265 O CYS A 19 -9.324 -1.062 1.849 1.00 0.28 O ATOM 266 CB CYS A 19 -6.481 -0.077 0.997 1.00 0.33 C ATOM 267 SG CYS A 19 -4.899 0.722 1.418 1.00 0.56 S ATOM 0 H CYS A 19 -5.239 -2.174 1.391 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.040 -0.628 2.994 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.388 -0.559 0.024 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.252 0.688 0.902 1.00 0.33 H new ATOM 272 N LYS A 20 -8.287 -2.894 1.081 1.00 0.29 N ATOM 273 CA LYS A 20 -9.528 -3.600 0.783 1.00 0.44 C ATOM 274 C LYS A 20 -10.088 -4.244 2.043 1.00 0.48 C ATOM 275 O LYS A 20 -11.299 -4.433 2.178 1.00 0.60 O ATOM 276 CB LYS A 20 -9.302 -4.654 -0.300 1.00 0.67 C ATOM 277 CG LYS A 20 -9.153 -4.070 -1.696 1.00 0.82 C ATOM 278 CD LYS A 20 -10.454 -3.449 -2.190 1.00 1.10 C ATOM 279 CE LYS A 20 -11.539 -4.499 -2.345 1.00 1.58 C ATOM 280 NZ LYS A 20 -12.803 -3.930 -2.881 1.00 2.10 N ATOM 0 H LYS A 20 -7.440 -3.401 0.824 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.254 -2.877 0.411 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.407 -5.226 -0.057 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.138 -5.353 -0.295 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -8.368 -3.314 -1.692 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.839 -4.853 -2.386 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.784 -2.683 -1.489 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -10.284 -2.954 -3.146 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -11.187 -5.287 -3.011 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -11.733 -4.963 -1.378 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -13.513 -4.684 -2.969 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -13.156 -3.196 -2.234 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -12.626 -3.510 -3.816 1.00 2.10 H new ATOM 294 N SER A 21 -9.195 -4.575 2.966 1.00 0.48 N ATOM 295 CA SER A 21 -9.592 -5.109 4.260 1.00 0.62 C ATOM 296 C SER A 21 -10.163 -3.997 5.138 1.00 0.57 C ATOM 297 O SER A 21 -10.795 -4.258 6.160 1.00 0.76 O ATOM 298 CB SER A 21 -8.395 -5.763 4.949 1.00 0.77 C ATOM 299 OG SER A 21 -7.828 -6.778 4.137 1.00 1.53 O ATOM 0 H SER A 21 -8.187 -4.482 2.841 1.00 0.48 H new ATOM 0 HA SER A 21 -10.364 -5.863 4.106 1.00 0.62 H new ATOM 0 HB2 SER A 21 -7.641 -5.007 5.170 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.709 -6.189 5.902 1.00 0.77 H new ATOM 0 HG SER A 21 -7.414 -6.372 3.347 1.00 1.53 H new ATOM 305 N ILE A 22 -9.931 -2.756 4.734 1.00 0.42 N ATOM 306 CA ILE A 22 -10.449 -1.607 5.452 1.00 0.45 C ATOM 307 C ILE A 22 -11.673 -1.055 4.731 1.00 0.38 C ATOM 308 O ILE A 22 -11.596 -0.679 3.562 1.00 0.37 O ATOM 309 CB ILE A 22 -9.392 -0.491 5.574 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.088 -1.048 6.146 1.00 0.60 C ATOM 311 CG2 ILE A 22 -9.917 0.636 6.451 1.00 0.60 C ATOM 312 CD1 ILE A 22 -6.969 -0.030 6.208 1.00 0.68 C ATOM 0 H ILE A 22 -9.383 -2.521 3.906 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.719 -1.938 6.455 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.189 -0.094 4.579 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.275 -1.431 7.149 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -7.766 -1.893 5.537 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.162 1.418 6.530 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -10.823 1.050 6.008 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.143 0.249 7.445 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.076 -0.496 6.624 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -6.753 0.335 5.204 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.271 0.805 6.841 1.00 0.68 H new ATOM 324 N LYS A 23 -12.801 -1.031 5.421 1.00 0.45 N ATOM 325 CA LYS A 23 -14.030 -0.524 4.848 1.00 0.46 C ATOM 326 C LYS A 23 -13.905 0.966 4.559 1.00 0.50 C ATOM 327 O LYS A 23 -13.373 1.722 5.373 1.00 0.60 O ATOM 328 CB LYS A 23 -15.192 -0.762 5.808 1.00 0.59 C ATOM 329 CG LYS A 23 -16.550 -0.659 5.145 1.00 0.77 C ATOM 330 CD LYS A 23 -17.686 -0.889 6.131 1.00 0.92 C ATOM 331 CE LYS A 23 -17.747 0.203 7.189 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.911 0.031 8.097 1.00 2.51 N ATOM 0 H LYS A 23 -12.888 -1.359 6.383 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.220 -1.052 3.914 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.088 -1.751 6.255 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.137 -0.038 6.621 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.658 0.326 4.691 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.616 -1.390 4.339 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.633 -0.926 5.592 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -17.557 -1.857 6.615 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -16.827 0.194 7.773 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.807 1.177 6.703 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.916 0.795 8.803 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.791 0.065 7.544 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -18.841 -0.887 8.581 1.00 2.51 H new ATOM 346 N GLY A 24 -14.388 1.376 3.400 1.00 0.50 N ATOM 347 CA GLY A 24 -14.375 2.781 3.048 1.00 0.59 C ATOM 348 C GLY A 24 -13.256 3.147 2.096 1.00 0.57 C ATOM 349 O GLY A 24 -12.966 4.328 1.903 1.00 0.79 O ATOM 0 H GLY A 24 -14.791 0.761 2.693 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.330 3.044 2.594 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.280 3.376 3.956 1.00 0.59 H new ATOM 353 N TYR A 25 -12.620 2.142 1.510 1.00 0.44 N ATOM 354 CA TYR A 25 -11.561 2.366 0.533 1.00 0.41 C ATOM 355 C TYR A 25 -11.719 1.408 -0.640 1.00 0.43 C ATOM 356 O TYR A 25 -12.367 0.367 -0.513 1.00 0.49 O ATOM 357 CB TYR A 25 -10.182 2.173 1.171 1.00 0.39 C ATOM 358 CG TYR A 25 -9.868 3.148 2.284 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.773 2.718 3.599 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.653 4.495 2.018 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.470 3.600 4.617 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.353 5.383 3.033 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.261 4.930 4.331 1.00 0.66 C ATOM 364 OH TYR A 25 -8.946 5.806 5.345 1.00 0.77 O ATOM 0 H TYR A 25 -12.820 1.159 1.695 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.640 3.393 0.176 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.115 1.158 1.563 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.420 2.266 0.397 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.939 1.676 3.831 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.722 4.853 1.002 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.397 3.247 5.635 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.191 6.427 2.810 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.829 6.706 4.975 1.00 0.77 H new ATOM 374 N LYS A 26 -11.136 1.756 -1.779 1.00 0.48 N ATOM 375 CA LYS A 26 -11.223 0.907 -2.959 1.00 0.56 C ATOM 376 C LYS A 26 -9.843 0.480 -3.448 1.00 0.50 C ATOM 377 O LYS A 26 -9.727 -0.437 -4.262 1.00 0.63 O ATOM 378 CB LYS A 26 -12.000 1.583 -4.102 1.00 0.74 C ATOM 379 CG LYS A 26 -11.493 2.955 -4.527 1.00 0.77 C ATOM 380 CD LYS A 26 -12.082 4.075 -3.684 1.00 1.50 C ATOM 381 CE LYS A 26 -11.782 5.438 -4.290 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.101 6.544 -3.353 1.00 2.51 N ATOM 0 H LYS A 26 -10.601 2.614 -1.911 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.774 0.017 -2.655 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.979 0.924 -4.970 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -13.043 1.679 -3.800 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.406 2.978 -4.449 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.741 3.123 -5.575 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.160 3.941 -3.600 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.675 4.026 -2.674 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -10.729 5.489 -4.566 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -12.358 5.562 -5.207 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.714 7.435 -3.723 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -13.133 6.629 -3.255 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -11.680 6.344 -2.423 1.00 2.51 H new ATOM 396 N GLY A 27 -8.800 1.131 -2.956 1.00 0.50 N ATOM 397 CA GLY A 27 -7.459 0.763 -3.361 1.00 0.56 C ATOM 398 C GLY A 27 -6.397 1.319 -2.439 1.00 0.36 C ATOM 399 O GLY A 27 -6.699 2.095 -1.531 1.00 0.32 O ATOM 0 H GLY A 27 -8.856 1.901 -2.289 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.378 -0.324 -3.389 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.279 1.122 -4.374 1.00 0.56 H new ATOM 403 N GLY A 28 -5.154 0.921 -2.674 1.00 0.38 N ATOM 404 CA GLY A 28 -4.051 1.387 -1.860 1.00 0.38 C ATOM 405 C GLY A 28 -2.740 1.331 -2.613 1.00 0.44 C ATOM 406 O GLY A 28 -2.582 0.511 -3.519 1.00 0.63 O ATOM 0 H GLY A 28 -4.889 0.278 -3.421 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.243 2.411 -1.538 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.980 0.777 -0.959 1.00 0.38 H new ATOM 410 N TYR A 29 -1.807 2.202 -2.252 1.00 0.39 N ATOM 411 CA TYR A 29 -0.514 2.255 -2.921 1.00 0.44 C ATOM 412 C TYR A 29 0.530 2.872 -2.000 1.00 0.39 C ATOM 413 O TYR A 29 0.194 3.623 -1.079 1.00 0.42 O ATOM 414 CB TYR A 29 -0.611 3.061 -4.226 1.00 0.54 C ATOM 415 CG TYR A 29 -0.800 4.554 -4.034 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.908 5.061 -3.366 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.134 5.456 -4.530 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.081 6.420 -3.198 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.033 6.818 -4.365 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.140 7.294 -3.699 1.00 0.88 C ATOM 421 OH TYR A 29 -1.312 8.650 -3.537 1.00 1.08 O ATOM 0 H TYR A 29 -1.921 2.881 -1.500 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.212 1.237 -3.166 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.295 2.895 -4.808 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.443 2.675 -4.815 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.647 4.379 -2.971 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.004 5.087 -5.053 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -2.949 6.797 -2.677 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.702 7.506 -4.757 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.560 9.126 -3.947 1.00 1.08 H new ATOM 431 N CYS A 30 1.792 2.554 -2.248 1.00 0.40 N ATOM 432 CA CYS A 30 2.883 3.075 -1.439 1.00 0.40 C ATOM 433 C CYS A 30 3.260 4.469 -1.921 1.00 0.43 C ATOM 434 O CYS A 30 3.937 4.629 -2.936 1.00 0.55 O ATOM 435 CB CYS A 30 4.084 2.132 -1.508 1.00 0.52 C ATOM 436 SG CYS A 30 3.611 0.374 -1.520 1.00 1.10 S ATOM 0 H CYS A 30 2.086 1.936 -3.005 1.00 0.40 H new ATOM 0 HA CYS A 30 2.562 3.142 -0.399 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.661 2.353 -2.406 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.736 2.321 -0.655 1.00 0.52 H new ATOM 441 N ALA A 31 2.817 5.477 -1.183 1.00 0.44 N ATOM 442 CA ALA A 31 2.950 6.858 -1.619 1.00 0.60 C ATOM 443 C ALA A 31 4.308 7.442 -1.248 1.00 0.80 C ATOM 444 O ALA A 31 5.207 7.509 -2.082 1.00 1.49 O ATOM 445 CB ALA A 31 1.826 7.705 -1.041 1.00 0.62 C ATOM 0 H ALA A 31 2.361 5.363 -0.278 1.00 0.44 H new ATOM 0 HA ALA A 31 2.878 6.869 -2.707 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.938 8.736 -1.376 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.866 7.316 -1.380 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.867 7.670 0.048 1.00 0.62 H new ATOM 451 N LYS A 32 4.455 7.848 0.007 1.00 0.79 N ATOM 452 CA LYS A 32 5.654 8.535 0.455 1.00 0.93 C ATOM 453 C LYS A 32 6.872 7.620 0.446 1.00 1.00 C ATOM 454 O LYS A 32 7.002 6.730 1.294 1.00 1.29 O ATOM 455 CB LYS A 32 5.444 9.117 1.853 1.00 1.00 C ATOM 456 CG LYS A 32 4.303 10.117 1.930 1.00 1.15 C ATOM 457 CD LYS A 32 4.503 11.271 0.965 1.00 1.55 C ATOM 458 CE LYS A 32 3.400 12.307 1.100 1.00 1.93 C ATOM 459 NZ LYS A 32 3.377 12.932 2.449 1.00 2.35 N ATOM 0 H LYS A 32 3.753 7.711 0.734 1.00 0.79 H new ATOM 0 HA LYS A 32 5.845 9.346 -0.248 1.00 0.93 H new ATOM 0 HB2 LYS A 32 5.250 8.303 2.551 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.364 9.603 2.177 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.362 9.614 1.706 1.00 1.15 H new ATOM 0 HG3 LYS A 32 4.224 10.502 2.947 1.00 1.15 H new ATOM 0 HD2 LYS A 32 5.469 11.740 1.152 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.525 10.893 -0.057 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.537 13.081 0.345 1.00 1.93 H new ATOM 0 HE3 LYS A 32 2.437 11.837 0.903 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 2.794 13.793 2.423 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 2.974 12.262 3.135 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 4.346 13.179 2.734 1.00 2.35 H new ATOM 473 N GLY A 33 7.741 7.831 -0.538 1.00 1.08 N ATOM 474 CA GLY A 33 9.001 7.110 -0.612 1.00 1.17 C ATOM 475 C GLY A 33 8.829 5.626 -0.868 1.00 1.02 C ATOM 476 O GLY A 33 9.782 4.858 -0.754 1.00 1.14 O ATOM 0 H GLY A 33 7.592 8.498 -1.295 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.612 7.540 -1.406 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.547 7.250 0.321 1.00 1.17 H new ATOM 480 N GLY A 34 7.618 5.222 -1.220 1.00 0.87 N ATOM 481 CA GLY A 34 7.333 3.814 -1.411 1.00 0.80 C ATOM 482 C GLY A 34 7.254 3.062 -0.095 1.00 0.63 C ATOM 483 O GLY A 34 7.199 1.833 -0.073 1.00 0.76 O ATOM 0 H GLY A 34 6.826 5.845 -1.377 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.390 3.705 -1.947 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.108 3.370 -2.036 1.00 0.80 H new ATOM 487 N PHE A 35 7.249 3.796 1.009 1.00 0.52 N ATOM 488 CA PHE A 35 7.193 3.177 2.325 1.00 0.45 C ATOM 489 C PHE A 35 5.805 3.295 2.936 1.00 0.45 C ATOM 490 O PHE A 35 5.333 2.380 3.608 1.00 0.65 O ATOM 491 CB PHE A 35 8.206 3.814 3.282 1.00 0.53 C ATOM 492 CG PHE A 35 9.644 3.478 3.002 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.405 4.288 2.176 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.225 2.343 3.543 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.721 3.975 1.897 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.543 2.027 3.270 1.00 0.94 C ATOM 497 CZ PHE A 35 12.312 2.867 2.522 1.00 0.98 C ATOM 0 H PHE A 35 7.283 4.815 1.020 1.00 0.52 H new ATOM 0 HA PHE A 35 7.437 2.124 2.185 1.00 0.45 H new ATOM 0 HB2 PHE A 35 8.088 4.897 3.244 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.967 3.503 4.299 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.964 5.175 1.745 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.643 1.698 4.185 1.00 0.78 H new ATOM 0 HE1 PHE A 35 12.290 4.578 1.204 1.00 0.91 H new ATOM 0 HE2 PHE A 35 11.965 1.109 3.652 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.370 2.681 2.411 1.00 0.98 H new ATOM 507 N VAL A 36 5.150 4.420 2.707 1.00 0.41 N ATOM 508 CA VAL A 36 3.878 4.684 3.357 1.00 0.49 C ATOM 509 C VAL A 36 2.713 4.213 2.499 1.00 0.47 C ATOM 510 O VAL A 36 2.442 4.772 1.435 1.00 0.51 O ATOM 511 CB VAL A 36 3.709 6.181 3.691 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.413 6.419 4.447 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.898 6.684 4.496 1.00 0.73 C ATOM 0 H VAL A 36 5.474 5.159 2.082 1.00 0.41 H new ATOM 0 HA VAL A 36 3.877 4.122 4.291 1.00 0.49 H new ATOM 0 HB VAL A 36 3.665 6.739 2.755 1.00 0.62 H new ATOM 0 HG11 VAL A 36 2.313 7.481 4.673 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.570 6.097 3.835 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.424 5.850 5.377 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.763 7.741 4.723 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.973 6.120 5.426 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.812 6.551 3.917 1.00 0.73 H new ATOM 523 N CYS A 37 2.046 3.170 2.966 1.00 0.51 N ATOM 524 CA CYS A 37 0.866 2.635 2.300 1.00 0.56 C ATOM 525 C CYS A 37 -0.320 3.569 2.520 1.00 0.48 C ATOM 526 O CYS A 37 -0.678 3.871 3.663 1.00 0.62 O ATOM 527 CB CYS A 37 0.560 1.232 2.850 1.00 0.70 C ATOM 528 SG CYS A 37 -1.040 0.527 2.329 1.00 1.48 S ATOM 0 H CYS A 37 2.306 2.670 3.816 1.00 0.51 H new ATOM 0 HA CYS A 37 1.052 2.560 1.229 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.356 0.555 2.539 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.584 1.273 3.939 1.00 0.70 H new ATOM 533 N LYS A 38 -0.905 4.064 1.439 1.00 0.40 N ATOM 534 CA LYS A 38 -2.060 4.936 1.552 1.00 0.39 C ATOM 535 C LYS A 38 -3.277 4.288 0.931 1.00 0.35 C ATOM 536 O LYS A 38 -3.180 3.604 -0.084 1.00 0.47 O ATOM 537 CB LYS A 38 -1.821 6.291 0.890 1.00 0.53 C ATOM 538 CG LYS A 38 -2.867 7.320 1.292 1.00 0.73 C ATOM 539 CD LYS A 38 -2.554 8.713 0.776 1.00 1.16 C ATOM 540 CE LYS A 38 -2.727 8.814 -0.729 1.00 1.28 C ATOM 541 NZ LYS A 38 -2.495 10.196 -1.221 1.00 1.56 N ATOM 0 H LYS A 38 -0.601 3.878 0.483 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.230 5.100 2.616 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.831 6.657 1.162 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.830 6.171 -0.193 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.840 7.008 0.914 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.942 7.349 2.379 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.207 9.436 1.265 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.530 8.977 1.042 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.033 8.132 -1.221 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.733 8.496 -1.001 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -2.029 10.160 -2.150 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.406 10.690 -1.309 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -1.888 10.707 -0.549 1.00 1.56 H new ATOM 555 N CYS A 39 -4.418 4.536 1.537 1.00 0.28 N ATOM 556 CA CYS A 39 -5.666 3.960 1.079 1.00 0.29 C ATOM 557 C CYS A 39 -6.569 5.046 0.515 1.00 0.40 C ATOM 558 O CYS A 39 -6.667 6.140 1.079 1.00 0.59 O ATOM 559 CB CYS A 39 -6.364 3.239 2.231 1.00 0.39 C ATOM 560 SG CYS A 39 -5.369 1.914 2.989 1.00 0.54 S ATOM 0 H CYS A 39 -4.508 5.138 2.355 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.453 3.239 0.290 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.624 3.968 2.998 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.299 2.814 1.866 1.00 0.39 H new ATOM 565 N TYR A 40 -7.212 4.755 -0.601 1.00 0.39 N ATOM 566 CA TYR A 40 -8.128 5.695 -1.214 1.00 0.55 C ATOM 567 C TYR A 40 -9.475 5.031 -1.457 1.00 0.98 C ATOM 568 O TYR A 40 -9.489 3.835 -1.815 1.00 1.72 O ATOM 569 CB TYR A 40 -7.551 6.276 -2.515 1.00 0.63 C ATOM 570 CG TYR A 40 -7.084 5.255 -3.532 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.732 5.015 -3.730 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.994 4.552 -4.308 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.301 4.101 -4.670 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.575 3.633 -5.245 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.226 3.411 -5.425 1.00 0.77 C ATOM 576 OH TYR A 40 -5.798 2.497 -6.362 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.513 5.703 -1.279 1.00 1.48 O ATOM 0 H TYR A 40 -7.115 3.872 -1.102 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.272 6.529 -0.527 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.310 6.906 -2.980 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.711 6.923 -2.263 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.005 5.552 -3.139 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.051 4.728 -4.175 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.245 3.927 -4.814 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.299 3.090 -5.835 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.574 2.097 -6.807 1.00 0.92 H new