USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 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= 0.126 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -108:sc= 0.291 (180deg=0) USER MOD Set 2.1: A 17 ASN : amide:sc= -1.17 K(o=-0.48,f=-8.9!) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -164:sc= 0.692 (180deg=-0.026) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0.221 X(o=0.22,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.77! C(o=-1.8!,f=-4.1!) USER MOD Single : A 18 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.11) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00828 (180deg=-0.136) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.109 (180deg=-0.442) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.386 -2.147 4.861 1.00 0.87 N ATOM 11 CA PHE A 2 1.675 -3.408 4.769 1.00 0.62 C ATOM 12 C PHE A 2 2.062 -4.112 3.481 1.00 0.61 C ATOM 13 O PHE A 2 1.234 -4.315 2.598 1.00 1.03 O ATOM 14 CB PHE A 2 0.162 -3.181 4.807 1.00 0.60 C ATOM 15 CG PHE A 2 -0.294 -2.370 5.982 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.446 -2.957 7.225 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.566 -1.019 5.842 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.859 -2.210 8.312 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.981 -0.269 6.924 1.00 1.03 C ATOM 20 CZ PHE A 2 -1.128 -0.865 8.161 1.00 1.06 C ATOM 0 HA PHE A 2 1.948 -4.029 5.622 1.00 0.62 H new ATOM 0 HB2 PHE A 2 -0.145 -2.680 3.889 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.342 -4.148 4.826 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.240 -4.010 7.348 1.00 0.81 H new ATOM 0 HD2 PHE A 2 -0.452 -0.548 4.877 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.971 -2.678 9.279 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -1.191 0.784 6.803 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.453 -0.280 9.009 1.00 1.06 H new ATOM 30 N GLY A 3 3.327 -4.473 3.377 1.00 0.70 N ATOM 31 CA GLY A 3 3.841 -4.998 2.136 1.00 0.68 C ATOM 32 C GLY A 3 4.447 -3.899 1.301 1.00 0.62 C ATOM 33 O GLY A 3 4.180 -3.782 0.103 1.00 0.93 O ATOM 0 H GLY A 3 4.009 -4.411 4.133 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.592 -5.761 2.342 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.038 -5.483 1.580 1.00 0.68 H new ATOM 37 N CYS A 4 5.253 -3.079 1.952 1.00 0.67 N ATOM 38 CA CYS A 4 5.885 -1.949 1.306 1.00 0.67 C ATOM 39 C CYS A 4 7.068 -1.476 2.133 1.00 0.63 C ATOM 40 O CYS A 4 6.913 -0.700 3.077 1.00 0.99 O ATOM 41 CB CYS A 4 4.879 -0.817 1.134 1.00 0.92 C ATOM 42 SG CYS A 4 5.498 0.582 0.158 1.00 1.42 S ATOM 0 H CYS A 4 5.485 -3.180 2.940 1.00 0.67 H new ATOM 0 HA CYS A 4 6.241 -2.255 0.322 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.983 -1.212 0.656 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.582 -0.456 2.119 1.00 0.92 H new ATOM 47 N ASN A 5 8.249 -1.956 1.787 1.00 0.63 N ATOM 48 CA ASN A 5 9.450 -1.619 2.532 1.00 0.68 C ATOM 49 C ASN A 5 10.342 -0.687 1.723 1.00 0.67 C ATOM 50 O ASN A 5 11.568 -0.748 1.806 1.00 0.87 O ATOM 51 CB ASN A 5 10.210 -2.887 2.932 1.00 0.85 C ATOM 52 CG ASN A 5 9.524 -3.644 4.058 1.00 1.03 C ATOM 53 OD1 ASN A 5 9.812 -3.423 5.236 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.606 -4.533 3.712 1.00 0.92 N ATOM 0 H ASN A 5 8.403 -2.580 0.995 1.00 0.63 H new ATOM 0 HA ASN A 5 9.153 -1.098 3.442 1.00 0.68 H new ATOM 0 HB2 ASN A 5 10.304 -3.540 2.064 1.00 0.85 H new ATOM 0 HB3 ASN A 5 11.220 -2.619 3.241 1.00 0.85 H new ATOM 0 HD21 ASN A 5 8.111 -5.061 4.431 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.394 -4.690 2.727 1.00 0.92 H new ATOM 61 N GLY A 6 9.716 0.176 0.936 1.00 0.64 N ATOM 62 CA GLY A 6 10.455 1.165 0.182 1.00 0.77 C ATOM 63 C GLY A 6 10.451 0.890 -1.298 1.00 0.55 C ATOM 64 O GLY A 6 10.008 -0.168 -1.722 1.00 0.55 O ATOM 0 H GLY A 6 8.705 0.208 0.807 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.027 2.150 0.365 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.484 1.194 0.539 1.00 0.77 H new ATOM 68 N PRO A 7 10.964 1.830 -2.106 1.00 0.72 N ATOM 69 CA PRO A 7 10.959 1.731 -3.573 1.00 0.81 C ATOM 70 C PRO A 7 11.583 0.438 -4.090 1.00 0.78 C ATOM 71 O PRO A 7 11.215 -0.063 -5.155 1.00 0.97 O ATOM 72 CB PRO A 7 11.795 2.933 -4.027 1.00 1.07 C ATOM 73 CG PRO A 7 12.477 3.440 -2.800 1.00 1.06 C ATOM 74 CD PRO A 7 11.588 3.076 -1.651 1.00 1.03 C ATOM 0 HA PRO A 7 9.940 1.727 -3.959 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.521 2.640 -4.785 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.164 3.703 -4.470 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.463 2.989 -2.688 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.624 4.519 -2.853 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.154 2.932 -0.731 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.847 3.850 -1.452 1.00 1.03 H new ATOM 82 N TRP A 8 12.524 -0.102 -3.333 1.00 0.77 N ATOM 83 CA TRP A 8 13.206 -1.325 -3.728 1.00 0.98 C ATOM 84 C TRP A 8 12.370 -2.555 -3.377 1.00 0.88 C ATOM 85 O TRP A 8 12.575 -3.635 -3.935 1.00 1.10 O ATOM 86 CB TRP A 8 14.579 -1.422 -3.052 1.00 1.25 C ATOM 87 CG TRP A 8 14.510 -1.740 -1.586 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.199 -0.882 -0.575 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.762 -3.010 -0.971 1.00 2.11 C ATOM 90 NE1 TRP A 8 14.241 -1.537 0.629 1.00 1.96 N ATOM 91 CE2 TRP A 8 14.583 -2.844 0.414 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.118 -4.271 -1.458 1.00 2.70 C ATOM 93 CZ2 TRP A 8 14.750 -3.891 1.318 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.282 -5.309 -0.561 1.00 3.69 C ATOM 95 CH2 TRP A 8 15.098 -5.114 0.814 1.00 4.12 C ATOM 0 H TRP A 8 12.833 0.286 -2.442 1.00 0.77 H new ATOM 0 HA TRP A 8 13.344 -1.293 -4.809 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.168 -2.190 -3.554 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.107 -0.478 -3.185 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.955 0.162 -0.703 1.00 1.33 H new ATOM 0 HE1 TRP A 8 14.048 -1.117 1.538 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.262 -4.431 -2.516 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 14.610 -3.742 2.378 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.557 -6.288 -0.926 1.00 3.69 H new ATOM 0 HH2 TRP A 8 15.234 -5.946 1.489 1.00 4.12 H new ATOM 106 N ASN A 9 11.422 -2.388 -2.464 1.00 0.66 N ATOM 107 CA ASN A 9 10.662 -3.516 -1.944 1.00 0.70 C ATOM 108 C ASN A 9 9.218 -3.109 -1.670 1.00 0.61 C ATOM 109 O ASN A 9 8.675 -3.363 -0.593 1.00 0.83 O ATOM 110 CB ASN A 9 11.305 -4.029 -0.656 1.00 0.88 C ATOM 111 CG ASN A 9 11.042 -5.506 -0.425 1.00 1.11 C ATOM 112 OD1 ASN A 9 11.846 -6.356 -0.805 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.911 -5.825 0.183 1.00 1.30 N ATOM 0 H ASN A 9 11.162 -1.484 -2.069 1.00 0.66 H new ATOM 0 HA ASN A 9 10.667 -4.309 -2.692 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.380 -3.856 -0.697 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.922 -3.458 0.190 1.00 0.88 H new ATOM 0 HD21 ASN A 9 9.681 -6.804 0.351 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.269 -5.092 0.484 1.00 1.30 H new ATOM 120 N GLU A 10 8.615 -2.448 -2.640 1.00 0.63 N ATOM 121 CA GLU A 10 7.232 -2.018 -2.532 1.00 0.64 C ATOM 122 C GLU A 10 6.318 -2.977 -3.278 1.00 0.55 C ATOM 123 O GLU A 10 6.166 -2.882 -4.496 1.00 1.21 O ATOM 124 CB GLU A 10 7.063 -0.598 -3.081 1.00 0.89 C ATOM 125 CG GLU A 10 8.035 -0.259 -4.198 1.00 0.69 C ATOM 126 CD GLU A 10 7.539 0.847 -5.104 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.041 0.530 -6.208 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.653 2.033 -4.735 1.00 1.55 O ATOM 0 H GLU A 10 9.065 -2.195 -3.520 1.00 0.63 H new ATOM 0 HA GLU A 10 6.957 -2.018 -1.477 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.044 -0.478 -3.449 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.194 0.115 -2.267 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.990 0.037 -3.763 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.220 -1.153 -4.794 1.00 0.69 H new ATOM 135 N ASP A 11 5.733 -3.920 -2.550 1.00 0.55 N ATOM 136 CA ASP A 11 4.767 -4.834 -3.141 1.00 0.50 C ATOM 137 C ASP A 11 3.573 -4.049 -3.654 1.00 0.53 C ATOM 138 O ASP A 11 3.093 -4.288 -4.762 1.00 1.03 O ATOM 139 CB ASP A 11 4.302 -5.890 -2.132 1.00 0.65 C ATOM 140 CG ASP A 11 5.367 -6.922 -1.820 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.095 -6.756 -0.821 1.00 1.78 O ATOM 142 OD2 ASP A 11 5.472 -7.917 -2.571 1.00 1.49 O ATOM 0 H ASP A 11 5.909 -4.071 -1.557 1.00 0.55 H new ATOM 0 HA ASP A 11 5.252 -5.353 -3.968 1.00 0.50 H new ATOM 0 HB2 ASP A 11 4.003 -5.395 -1.208 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.419 -6.395 -2.524 1.00 0.65 H new ATOM 147 N ASP A 12 3.106 -3.113 -2.816 1.00 0.60 N ATOM 148 CA ASP A 12 2.055 -2.147 -3.160 1.00 0.64 C ATOM 149 C ASP A 12 0.687 -2.816 -3.215 1.00 0.51 C ATOM 150 O ASP A 12 -0.318 -2.257 -2.776 1.00 0.51 O ATOM 151 CB ASP A 12 2.393 -1.473 -4.489 1.00 0.85 C ATOM 152 CG ASP A 12 1.598 -0.206 -4.748 1.00 1.58 C ATOM 153 OD1 ASP A 12 0.512 -0.294 -5.357 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.074 0.887 -4.364 1.00 1.76 O ATOM 0 H ASP A 12 3.455 -3.005 -1.864 1.00 0.60 H new ATOM 0 HA ASP A 12 2.009 -1.386 -2.381 1.00 0.64 H new ATOM 0 HB2 ASP A 12 3.456 -1.234 -4.506 1.00 0.85 H new ATOM 0 HB3 ASP A 12 2.212 -2.178 -5.301 1.00 0.85 H new ATOM 159 N LEU A 13 0.678 -4.037 -3.715 1.00 0.47 N ATOM 160 CA LEU A 13 -0.537 -4.821 -3.854 1.00 0.44 C ATOM 161 C LEU A 13 -1.037 -5.228 -2.476 1.00 0.34 C ATOM 162 O LEU A 13 -2.229 -5.181 -2.191 1.00 0.31 O ATOM 163 CB LEU A 13 -0.245 -6.071 -4.683 1.00 0.52 C ATOM 164 CG LEU A 13 -1.359 -6.532 -5.639 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.683 -6.710 -4.914 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.513 -5.550 -6.788 1.00 0.98 C ATOM 0 H LEU A 13 1.518 -4.517 -4.038 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.300 -4.225 -4.355 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.656 -5.889 -5.270 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.020 -6.890 -3.999 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.068 -7.503 -6.040 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.445 -7.036 -5.622 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.571 -7.460 -4.131 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -2.984 -5.762 -4.468 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.305 -5.891 -7.455 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.769 -4.566 -6.394 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.576 -5.487 -7.341 1.00 0.98 H new ATOM 178 N ARG A 14 -0.100 -5.629 -1.634 1.00 0.35 N ATOM 179 CA ARG A 14 -0.400 -6.032 -0.266 1.00 0.36 C ATOM 180 C ARG A 14 -1.105 -4.913 0.501 1.00 0.33 C ATOM 181 O ARG A 14 -2.104 -5.151 1.180 1.00 0.37 O ATOM 182 CB ARG A 14 0.890 -6.451 0.437 1.00 0.46 C ATOM 183 CG ARG A 14 1.361 -7.846 0.045 1.00 0.77 C ATOM 184 CD ARG A 14 2.772 -8.141 0.535 1.00 1.03 C ATOM 185 NE ARG A 14 2.882 -8.116 1.993 1.00 1.93 N ATOM 186 CZ ARG A 14 4.014 -8.363 2.655 1.00 2.94 C ATOM 187 NH1 ARG A 14 5.122 -8.678 1.993 1.00 3.20 N ATOM 188 NH2 ARG A 14 4.033 -8.293 3.980 1.00 4.04 N ATOM 0 H ARG A 14 0.889 -5.685 -1.876 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.082 -6.882 -0.293 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.674 -5.731 0.203 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.736 -6.416 1.516 1.00 0.46 H new ATOM 0 HG2 ARG A 14 0.675 -8.587 0.455 1.00 0.77 H new ATOM 0 HG3 ARG A 14 1.328 -7.946 -1.040 1.00 0.77 H new ATOM 0 HD2 ARG A 14 3.082 -9.120 0.168 1.00 1.03 H new ATOM 0 HD3 ARG A 14 3.460 -7.409 0.111 1.00 1.03 H new ATOM 0 HE ARG A 14 2.046 -7.897 2.535 1.00 1.93 H new ATOM 0 HH11 ARG A 14 5.110 -8.732 0.974 1.00 3.20 H new ATOM 0 HH12 ARG A 14 5.985 -8.866 2.503 1.00 3.20 H new ATOM 0 HH21 ARG A 14 3.184 -8.051 4.490 1.00 4.04 H new ATOM 0 HH22 ARG A 14 4.897 -8.481 4.488 1.00 4.04 H new ATOM 202 N CYS A 15 -0.582 -3.698 0.389 1.00 0.34 N ATOM 203 CA CYS A 15 -1.220 -2.526 0.963 1.00 0.37 C ATOM 204 C CYS A 15 -2.616 -2.321 0.375 1.00 0.27 C ATOM 205 O CYS A 15 -3.563 -1.989 1.093 1.00 0.28 O ATOM 206 CB CYS A 15 -0.349 -1.297 0.717 1.00 0.50 C ATOM 207 SG CYS A 15 1.197 -1.269 1.684 1.00 1.47 S ATOM 0 H CYS A 15 0.291 -3.501 -0.100 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.330 -2.677 2.037 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.102 -1.247 -0.343 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.927 -0.403 0.952 1.00 0.50 H new ATOM 212 N HIS A 16 -2.736 -2.533 -0.933 1.00 0.26 N ATOM 213 CA HIS A 16 -4.022 -2.455 -1.618 1.00 0.25 C ATOM 214 C HIS A 16 -4.999 -3.468 -1.035 1.00 0.23 C ATOM 215 O HIS A 16 -6.131 -3.132 -0.710 1.00 0.26 O ATOM 216 CB HIS A 16 -3.833 -2.695 -3.124 1.00 0.33 C ATOM 217 CG HIS A 16 -5.102 -2.932 -3.888 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.954 -1.923 -4.277 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.661 -4.081 -4.328 1.00 0.55 C ATOM 220 CE1 HIS A 16 -6.985 -2.444 -4.915 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.831 -3.753 -4.965 1.00 0.75 N ATOM 0 H HIS A 16 -1.951 -2.762 -1.543 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.436 -1.457 -1.472 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.323 -1.833 -3.554 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.177 -3.555 -3.261 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.260 -5.076 -4.201 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.816 -1.891 -5.327 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.474 -4.412 -5.404 1.00 0.75 H new ATOM 230 N ASN A 17 -4.542 -4.705 -0.905 1.00 0.26 N ATOM 231 CA ASN A 17 -5.358 -5.781 -0.360 1.00 0.34 C ATOM 232 C ASN A 17 -5.772 -5.471 1.071 1.00 0.34 C ATOM 233 O ASN A 17 -6.928 -5.660 1.446 1.00 0.42 O ATOM 234 CB ASN A 17 -4.592 -7.104 -0.425 1.00 0.43 C ATOM 235 CG ASN A 17 -4.418 -7.594 -1.849 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.236 -7.299 -2.720 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.357 -8.348 -2.099 1.00 0.58 N ATOM 0 H ASN A 17 -3.600 -4.991 -1.173 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.263 -5.870 -0.961 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.613 -6.978 0.037 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.123 -7.859 0.155 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.196 -8.706 -3.041 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.702 -8.571 -1.350 1.00 0.58 H new ATOM 244 N HIS A 18 -4.827 -4.969 1.853 1.00 0.32 N ATOM 245 CA HIS A 18 -5.092 -4.581 3.233 1.00 0.37 C ATOM 246 C HIS A 18 -6.216 -3.548 3.311 1.00 0.34 C ATOM 247 O HIS A 18 -7.163 -3.705 4.082 1.00 0.44 O ATOM 248 CB HIS A 18 -3.819 -4.011 3.877 1.00 0.42 C ATOM 249 CG HIS A 18 -4.022 -3.465 5.256 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.120 -4.251 6.385 1.00 1.06 N ATOM 251 CD2 HIS A 18 -4.156 -2.190 5.679 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.312 -3.478 7.439 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.336 -2.223 7.037 1.00 0.71 N ATOM 0 H HIS A 18 -3.863 -4.820 1.554 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.406 -5.472 3.777 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -3.063 -4.795 3.916 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.425 -3.220 3.239 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -4.127 -1.305 5.060 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.429 -3.817 8.458 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.467 -1.410 7.638 1.00 0.71 H new ATOM 262 N CYS A 19 -6.111 -2.502 2.507 1.00 0.25 N ATOM 263 CA CYS A 19 -7.031 -1.379 2.607 1.00 0.25 C ATOM 264 C CYS A 19 -8.323 -1.594 1.827 1.00 0.21 C ATOM 265 O CYS A 19 -9.366 -1.087 2.225 1.00 0.28 O ATOM 266 CB CYS A 19 -6.335 -0.085 2.182 1.00 0.33 C ATOM 267 SG CYS A 19 -5.191 0.552 3.453 1.00 0.56 S ATOM 0 H CYS A 19 -5.401 -2.407 1.781 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.323 -1.298 3.654 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.783 -0.261 1.258 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.088 0.673 1.964 1.00 0.33 H new ATOM 272 N LYS A 20 -8.285 -2.370 0.746 1.00 0.29 N ATOM 273 CA LYS A 20 -9.502 -2.610 -0.028 1.00 0.44 C ATOM 274 C LYS A 20 -10.434 -3.547 0.735 1.00 0.48 C ATOM 275 O LYS A 20 -11.603 -3.702 0.386 1.00 0.60 O ATOM 276 CB LYS A 20 -9.198 -3.172 -1.428 1.00 0.67 C ATOM 277 CG LYS A 20 -9.007 -4.683 -1.486 1.00 0.82 C ATOM 278 CD LYS A 20 -9.046 -5.184 -2.923 1.00 1.10 C ATOM 279 CE LYS A 20 -9.197 -6.699 -3.005 1.00 1.58 C ATOM 280 NZ LYS A 20 -7.998 -7.425 -2.511 1.00 2.10 N ATOM 0 H LYS A 20 -7.448 -2.833 0.392 1.00 0.29 H new ATOM 0 HA LYS A 20 -9.996 -1.649 -0.169 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.012 -2.898 -2.098 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.296 -2.692 -1.808 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -8.054 -4.950 -1.030 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.787 -5.174 -0.905 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.875 -4.710 -3.448 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.131 -4.884 -3.435 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.067 -7.005 -2.423 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -9.389 -6.985 -4.039 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.034 -8.414 -2.832 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -7.140 -6.971 -2.884 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -7.980 -7.399 -1.471 1.00 2.10 H new ATOM 294 N SER A 21 -9.901 -4.167 1.781 1.00 0.48 N ATOM 295 CA SER A 21 -10.687 -5.023 2.654 1.00 0.62 C ATOM 296 C SER A 21 -11.327 -4.190 3.768 1.00 0.57 C ATOM 297 O SER A 21 -12.358 -4.566 4.330 1.00 0.76 O ATOM 298 CB SER A 21 -9.797 -6.122 3.247 1.00 0.77 C ATOM 299 OG SER A 21 -10.550 -7.051 4.011 1.00 1.53 O ATOM 0 H SER A 21 -8.919 -4.090 2.045 1.00 0.48 H new ATOM 0 HA SER A 21 -11.481 -5.493 2.074 1.00 0.62 H new ATOM 0 HB2 SER A 21 -9.281 -6.646 2.443 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.030 -5.670 3.876 1.00 0.77 H new ATOM 0 HG SER A 21 -9.952 -7.738 4.373 1.00 1.53 H new ATOM 305 N ILE A 22 -10.719 -3.046 4.067 1.00 0.42 N ATOM 306 CA ILE A 22 -11.238 -2.145 5.084 1.00 0.45 C ATOM 307 C ILE A 22 -12.392 -1.339 4.510 1.00 0.38 C ATOM 308 O ILE A 22 -12.232 -0.642 3.504 1.00 0.37 O ATOM 309 CB ILE A 22 -10.151 -1.175 5.602 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.974 -1.950 6.203 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.740 -0.220 6.633 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.835 -1.061 6.659 1.00 0.68 C ATOM 0 H ILE A 22 -9.863 -2.722 3.616 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.578 -2.753 5.922 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.782 -0.593 4.758 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.330 -2.535 7.051 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.599 -2.657 5.463 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.963 0.456 6.988 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.543 0.358 6.176 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -11.136 -0.791 7.473 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -7.037 -1.676 7.074 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.453 -0.495 5.810 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -8.195 -0.371 7.422 1.00 0.68 H new ATOM 324 N LYS A 23 -13.554 -1.457 5.132 1.00 0.45 N ATOM 325 CA LYS A 23 -14.745 -0.762 4.673 1.00 0.46 C ATOM 326 C LYS A 23 -14.493 0.738 4.614 1.00 0.50 C ATOM 327 O LYS A 23 -14.032 1.342 5.582 1.00 0.60 O ATOM 328 CB LYS A 23 -15.916 -1.052 5.602 1.00 0.59 C ATOM 329 CG LYS A 23 -17.271 -0.797 4.971 1.00 0.77 C ATOM 330 CD LYS A 23 -18.406 -1.222 5.890 1.00 0.92 C ATOM 331 CE LYS A 23 -18.494 -0.346 7.130 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.898 1.046 6.804 1.00 2.51 N ATOM 0 H LYS A 23 -13.698 -2.032 5.962 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.989 -1.119 3.672 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.865 -2.092 5.923 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.820 -0.437 6.497 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.370 0.263 4.736 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.342 -1.340 4.029 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -19.349 -1.176 5.346 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.261 -2.260 6.189 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -19.212 -0.777 7.828 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.528 -0.334 7.634 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.142 1.551 7.680 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.111 1.534 6.331 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -19.724 1.029 6.173 1.00 2.51 H new ATOM 346 N GLY A 24 -14.798 1.329 3.477 1.00 0.50 N ATOM 347 CA GLY A 24 -14.545 2.741 3.285 1.00 0.59 C ATOM 348 C GLY A 24 -13.375 2.997 2.358 1.00 0.57 C ATOM 349 O GLY A 24 -13.246 4.088 1.805 1.00 0.79 O ATOM 0 H GLY A 24 -15.219 0.857 2.677 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.438 3.215 2.878 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.349 3.207 4.251 1.00 0.59 H new ATOM 353 N TYR A 25 -12.516 1.999 2.189 1.00 0.44 N ATOM 354 CA TYR A 25 -11.376 2.118 1.289 1.00 0.41 C ATOM 355 C TYR A 25 -11.480 1.107 0.155 1.00 0.43 C ATOM 356 O TYR A 25 -12.132 0.069 0.290 1.00 0.49 O ATOM 357 CB TYR A 25 -10.057 1.903 2.031 1.00 0.39 C ATOM 358 CG TYR A 25 -9.786 2.900 3.133 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.781 2.503 4.461 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.524 4.232 2.844 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.524 3.403 5.474 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.266 5.142 3.852 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.268 4.724 5.164 1.00 0.66 C ATOM 364 OH TYR A 25 -9.006 5.628 6.171 1.00 0.77 O ATOM 0 H TYR A 25 -12.587 1.099 2.663 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.390 3.128 0.880 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.055 0.900 2.458 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.239 1.945 1.311 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.982 1.471 4.707 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.522 4.563 1.816 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.523 3.077 6.503 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.064 6.175 3.612 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.846 6.513 5.782 1.00 0.77 H new ATOM 374 N LYS A 26 -10.837 1.416 -0.958 1.00 0.48 N ATOM 375 CA LYS A 26 -10.817 0.525 -2.107 1.00 0.56 C ATOM 376 C LYS A 26 -9.412 0.411 -2.696 1.00 0.50 C ATOM 377 O LYS A 26 -9.182 -0.358 -3.630 1.00 0.63 O ATOM 378 CB LYS A 26 -11.816 1.003 -3.167 1.00 0.74 C ATOM 379 CG LYS A 26 -11.746 2.494 -3.457 1.00 0.77 C ATOM 380 CD LYS A 26 -11.055 2.770 -4.777 1.00 1.50 C ATOM 381 CE LYS A 26 -11.912 2.344 -5.957 1.00 1.98 C ATOM 382 NZ LYS A 26 -11.273 2.672 -7.258 1.00 2.51 N ATOM 0 H LYS A 26 -10.318 2.284 -1.091 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.114 -0.469 -1.772 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.638 0.455 -4.092 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.825 0.754 -2.838 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -12.753 2.909 -3.478 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.211 2.998 -2.652 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -10.830 3.834 -4.855 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -10.103 2.240 -4.808 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.095 1.271 -5.903 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -12.883 2.836 -5.896 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.891 2.364 -8.036 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -11.122 3.699 -7.321 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -10.358 2.182 -7.329 1.00 2.51 H new ATOM 396 N GLY A 27 -8.467 1.166 -2.148 1.00 0.50 N ATOM 397 CA GLY A 27 -7.104 1.100 -2.635 1.00 0.56 C ATOM 398 C GLY A 27 -6.079 1.445 -1.576 1.00 0.36 C ATOM 399 O GLY A 27 -6.422 1.984 -0.526 1.00 0.32 O ATOM 0 H GLY A 27 -8.620 1.819 -1.379 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.907 0.096 -3.010 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.992 1.783 -3.477 1.00 0.56 H new ATOM 403 N GLY A 28 -4.822 1.127 -1.860 1.00 0.38 N ATOM 404 CA GLY A 28 -3.730 1.429 -0.949 1.00 0.38 C ATOM 405 C GLY A 28 -2.385 1.237 -1.622 1.00 0.44 C ATOM 406 O GLY A 28 -1.998 0.110 -1.916 1.00 0.63 O ATOM 0 H GLY A 28 -4.535 0.658 -2.719 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.820 2.457 -0.597 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.796 0.785 -0.072 1.00 0.38 H new ATOM 410 N TYR A 29 -1.667 2.329 -1.864 1.00 0.39 N ATOM 411 CA TYR A 29 -0.449 2.275 -2.672 1.00 0.44 C ATOM 412 C TYR A 29 0.674 3.083 -2.030 1.00 0.39 C ATOM 413 O TYR A 29 0.420 4.064 -1.329 1.00 0.42 O ATOM 414 CB TYR A 29 -0.729 2.809 -4.084 1.00 0.54 C ATOM 415 CG TYR A 29 -1.002 4.299 -4.138 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.137 4.840 -3.549 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.118 5.164 -4.773 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.384 6.196 -3.591 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.361 6.523 -4.820 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.494 7.033 -4.226 1.00 0.88 C ATOM 421 OH TYR A 29 -1.737 8.386 -4.263 1.00 1.08 O ATOM 0 H TYR A 29 -1.904 3.258 -1.516 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.132 1.234 -2.733 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.125 2.583 -4.722 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.586 2.278 -4.499 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.838 4.188 -3.050 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.773 4.767 -5.237 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.272 6.600 -3.128 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.334 7.182 -5.320 1.00 0.98 H new ATOM 0 HH TYR A 29 -1.013 8.835 -4.747 1.00 1.08 H new ATOM 431 N CYS A 30 1.912 2.677 -2.285 1.00 0.40 N ATOM 432 CA CYS A 30 3.075 3.368 -1.740 1.00 0.40 C ATOM 433 C CYS A 30 3.292 4.680 -2.481 1.00 0.43 C ATOM 434 O CYS A 30 3.799 4.691 -3.602 1.00 0.55 O ATOM 435 CB CYS A 30 4.328 2.499 -1.861 1.00 0.52 C ATOM 436 SG CYS A 30 4.104 0.784 -1.299 1.00 1.10 S ATOM 0 H CYS A 30 2.137 1.870 -2.867 1.00 0.40 H new ATOM 0 HA CYS A 30 2.891 3.570 -0.685 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.650 2.489 -2.902 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.131 2.957 -1.283 1.00 0.52 H new ATOM 441 N ALA A 31 2.898 5.779 -1.860 1.00 0.44 N ATOM 442 CA ALA A 31 3.004 7.083 -2.493 1.00 0.60 C ATOM 443 C ALA A 31 4.254 7.817 -2.028 1.00 0.80 C ATOM 444 O ALA A 31 5.262 7.861 -2.732 1.00 1.49 O ATOM 445 CB ALA A 31 1.758 7.912 -2.207 1.00 0.62 C ATOM 0 H ALA A 31 2.503 5.795 -0.920 1.00 0.44 H new ATOM 0 HA ALA A 31 3.085 6.933 -3.570 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.851 8.886 -2.687 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.881 7.397 -2.598 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.650 8.047 -1.131 1.00 0.62 H new ATOM 451 N LYS A 32 4.188 8.371 -0.827 1.00 0.79 N ATOM 452 CA LYS A 32 5.269 9.173 -0.291 1.00 0.93 C ATOM 453 C LYS A 32 6.506 8.327 -0.010 1.00 1.00 C ATOM 454 O LYS A 32 6.469 7.399 0.805 1.00 1.29 O ATOM 455 CB LYS A 32 4.813 9.885 0.983 1.00 1.00 C ATOM 456 CG LYS A 32 3.599 10.776 0.781 1.00 1.15 C ATOM 457 CD LYS A 32 3.885 11.904 -0.198 1.00 1.55 C ATOM 458 CE LYS A 32 2.686 12.826 -0.347 1.00 1.93 C ATOM 459 NZ LYS A 32 2.248 13.381 0.960 1.00 2.35 N ATOM 0 H LYS A 32 3.387 8.276 -0.202 1.00 0.79 H new ATOM 0 HA LYS A 32 5.539 9.917 -1.041 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.583 9.139 1.744 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.636 10.488 1.367 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.766 10.177 0.413 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.292 11.195 1.739 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.746 12.477 0.146 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.148 11.486 -1.170 1.00 1.55 H new ATOM 0 HE2 LYS A 32 2.938 13.644 -1.022 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.861 12.278 -0.804 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.636 14.206 0.799 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 1.720 12.655 1.486 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.081 13.670 1.511 1.00 2.35 H new ATOM 473 N GLY A 33 7.583 8.631 -0.729 1.00 1.08 N ATOM 474 CA GLY A 33 8.866 7.986 -0.502 1.00 1.17 C ATOM 475 C GLY A 33 8.888 6.529 -0.914 1.00 1.02 C ATOM 476 O GLY A 33 9.907 5.855 -0.765 1.00 1.14 O ATOM 0 H GLY A 33 7.589 9.324 -1.477 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.637 8.524 -1.054 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.120 8.061 0.555 1.00 1.17 H new ATOM 480 N GLY A 34 7.776 6.044 -1.446 1.00 0.87 N ATOM 481 CA GLY A 34 7.658 4.633 -1.744 1.00 0.80 C ATOM 482 C GLY A 34 7.527 3.806 -0.481 1.00 0.63 C ATOM 483 O GLY A 34 7.778 2.605 -0.488 1.00 0.76 O ATOM 0 H GLY A 34 6.954 6.602 -1.676 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.789 4.466 -2.381 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.532 4.305 -2.306 1.00 0.80 H new ATOM 487 N PHE A 35 7.148 4.459 0.611 1.00 0.52 N ATOM 488 CA PHE A 35 6.971 3.780 1.889 1.00 0.45 C ATOM 489 C PHE A 35 5.546 3.925 2.402 1.00 0.45 C ATOM 490 O PHE A 35 4.997 2.999 3.000 1.00 0.65 O ATOM 491 CB PHE A 35 7.933 4.337 2.946 1.00 0.53 C ATOM 492 CG PHE A 35 9.354 3.867 2.821 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.249 4.525 1.996 1.00 0.75 C ATOM 494 CD2 PHE A 35 9.797 2.772 3.545 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.559 4.101 1.894 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.105 2.341 3.447 1.00 0.94 C ATOM 497 CZ PHE A 35 11.989 3.007 2.619 1.00 0.98 C ATOM 0 H PHE A 35 6.957 5.461 0.637 1.00 0.52 H new ATOM 0 HA PHE A 35 7.186 2.725 1.718 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.920 5.425 2.890 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.561 4.064 3.934 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.919 5.380 1.425 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.110 2.249 4.194 1.00 0.78 H new ATOM 0 HE1 PHE A 35 12.247 4.625 1.247 1.00 0.91 H new ATOM 0 HE2 PHE A 35 11.437 1.485 4.016 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.013 2.673 2.539 1.00 0.98 H new ATOM 507 N VAL A 36 4.958 5.094 2.191 1.00 0.41 N ATOM 508 CA VAL A 36 3.633 5.383 2.723 1.00 0.49 C ATOM 509 C VAL A 36 2.541 4.835 1.816 1.00 0.47 C ATOM 510 O VAL A 36 2.271 5.387 0.747 1.00 0.51 O ATOM 511 CB VAL A 36 3.412 6.897 2.921 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.034 7.170 3.508 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.497 7.482 3.809 1.00 0.73 C ATOM 0 H VAL A 36 5.376 5.856 1.657 1.00 0.41 H new ATOM 0 HA VAL A 36 3.576 4.890 3.694 1.00 0.49 H new ATOM 0 HB VAL A 36 3.467 7.380 1.946 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.901 8.244 3.639 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.269 6.789 2.832 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.945 6.673 4.474 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.325 8.551 3.938 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.475 6.991 4.782 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.471 7.324 3.345 1.00 0.73 H new ATOM 523 N CYS A 37 1.931 3.743 2.243 1.00 0.51 N ATOM 524 CA CYS A 37 0.803 3.169 1.549 1.00 0.56 C ATOM 525 C CYS A 37 -0.456 3.966 1.844 1.00 0.48 C ATOM 526 O CYS A 37 -1.136 3.725 2.845 1.00 0.62 O ATOM 527 CB CYS A 37 0.619 1.714 1.973 1.00 0.70 C ATOM 528 SG CYS A 37 1.939 0.601 1.395 1.00 1.48 S ATOM 0 H CYS A 37 2.208 3.233 3.082 1.00 0.51 H new ATOM 0 HA CYS A 37 0.992 3.204 0.476 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.569 1.667 3.061 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.337 1.354 1.594 1.00 0.70 H new ATOM 533 N LYS A 38 -0.753 4.931 0.987 1.00 0.40 N ATOM 534 CA LYS A 38 -1.951 5.730 1.146 1.00 0.39 C ATOM 535 C LYS A 38 -3.149 4.928 0.705 1.00 0.35 C ATOM 536 O LYS A 38 -3.091 4.211 -0.290 1.00 0.47 O ATOM 537 CB LYS A 38 -1.891 7.016 0.333 1.00 0.53 C ATOM 538 CG LYS A 38 -2.999 7.991 0.708 1.00 0.73 C ATOM 539 CD LYS A 38 -3.019 9.221 -0.181 1.00 1.16 C ATOM 540 CE LYS A 38 -3.383 8.874 -1.615 1.00 1.28 C ATOM 541 NZ LYS A 38 -3.431 10.075 -2.487 1.00 1.56 N ATOM 0 H LYS A 38 -0.182 5.177 0.179 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.032 5.999 2.199 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.923 7.494 0.485 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.965 6.776 -0.728 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.962 7.484 0.642 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.871 8.299 1.746 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.736 9.942 0.212 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -2.040 9.701 -0.160 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.654 8.167 -2.012 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -4.352 8.376 -1.632 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -4.420 10.292 -2.725 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.009 10.884 -1.987 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -2.897 9.891 -3.361 1.00 1.56 H new ATOM 555 N CYS A 39 -4.234 5.081 1.419 1.00 0.28 N ATOM 556 CA CYS A 39 -5.419 4.301 1.153 1.00 0.29 C ATOM 557 C CYS A 39 -6.601 5.209 0.886 1.00 0.40 C ATOM 558 O CYS A 39 -6.827 6.189 1.600 1.00 0.59 O ATOM 559 CB CYS A 39 -5.692 3.340 2.309 1.00 0.39 C ATOM 560 SG CYS A 39 -4.321 2.170 2.597 1.00 0.54 S ATOM 0 H CYS A 39 -4.323 5.740 2.192 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.257 3.702 0.257 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -5.870 3.914 3.218 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -6.604 2.780 2.102 1.00 0.39 H new ATOM 565 N TYR A 40 -7.334 4.886 -0.158 1.00 0.39 N ATOM 566 CA TYR A 40 -8.429 5.711 -0.616 1.00 0.55 C ATOM 567 C TYR A 40 -9.688 4.875 -0.748 1.00 0.98 C ATOM 568 O TYR A 40 -9.569 3.691 -1.124 1.00 1.72 O ATOM 569 CB TYR A 40 -8.075 6.380 -1.950 1.00 0.63 C ATOM 570 CG TYR A 40 -7.508 5.436 -2.984 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.137 5.304 -3.154 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.344 4.674 -3.785 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.617 4.439 -4.095 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.833 3.806 -4.727 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.468 3.691 -4.878 1.00 0.77 C ATOM 576 OH TYR A 40 -5.952 2.823 -5.812 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.785 5.404 -0.478 1.00 1.48 O ATOM 0 H TYR A 40 -7.187 4.043 -0.713 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.611 6.497 0.117 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.970 6.851 -2.356 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -7.352 7.175 -1.765 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.467 5.887 -2.540 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.414 4.762 -3.669 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.548 4.349 -4.217 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.499 3.220 -5.343 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.686 2.371 -6.279 1.00 0.92 H new