USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 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 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -166:sc= -0.0182 (180deg=-0.186) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.107 (180deg=0) USER MOD Single : A 5 ASN : amide:sc=-0.00709 K(o=-0.0071,f=-0.76) USER MOD Single : A 9 ASN : amide:sc= 0.947 K(o=0.95,f=-0.059) USER MOD Single : A 16 HIS : no HD1:sc= -0.249 K(o=-0.25,f=-1.3) USER MOD Single : A 17 ASN : amide:sc= -3.6! C(o=-3.6!,f=-6.6!) USER MOD Single : A 18 HIS : no HD1:sc=-0.000691 X(o=-0.00069,f=-0.0092) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 64:sc= 1.19 USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= -1.13 (180deg=-2.77!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0516 (180deg=-0.39) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.504 -6.225 8.043 1.00 2.06 N ATOM 2 CA GLY A 1 4.263 -4.965 7.301 1.00 1.45 C ATOM 3 C GLY A 1 3.117 -5.100 6.325 1.00 1.17 C ATOM 4 O GLY A 1 2.460 -6.141 6.276 1.00 1.78 O ATOM 0 H1 GLY A 1 4.287 -6.082 9.050 1.00 2.06 H new ATOM 0 H2 GLY A 1 3.893 -6.975 7.661 1.00 2.06 H new ATOM 0 H3 GLY A 1 5.501 -6.504 7.939 1.00 2.06 H new ATOM 0 HA2 GLY A 1 4.047 -4.163 8.007 1.00 1.45 H new ATOM 0 HA3 GLY A 1 5.167 -4.681 6.763 1.00 1.45 H new ATOM 10 N PHE A 2 2.878 -4.060 5.540 1.00 0.87 N ATOM 11 CA PHE A 2 1.772 -4.052 4.601 1.00 0.62 C ATOM 12 C PHE A 2 2.268 -4.297 3.181 1.00 0.61 C ATOM 13 O PHE A 2 1.646 -3.865 2.212 1.00 1.03 O ATOM 14 CB PHE A 2 1.014 -2.725 4.681 1.00 0.60 C ATOM 15 CG PHE A 2 0.597 -2.362 6.078 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.203 -3.216 6.821 1.00 0.81 C ATOM 17 CD2 PHE A 2 1.010 -1.170 6.649 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.582 -2.887 8.109 1.00 0.98 C ATOM 19 CE2 PHE A 2 0.632 -0.836 7.935 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.164 -1.695 8.667 1.00 1.06 C ATOM 0 H PHE A 2 3.439 -3.208 5.537 1.00 0.87 H new ATOM 0 HA PHE A 2 1.090 -4.859 4.868 1.00 0.62 H new ATOM 0 HB2 PHE A 2 1.643 -1.931 4.279 1.00 0.60 H new ATOM 0 HB3 PHE A 2 0.128 -2.782 4.048 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.534 -4.149 6.389 1.00 0.81 H new ATOM 0 HD2 PHE A 2 1.634 -0.494 6.083 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.204 -3.561 8.678 1.00 0.98 H new ATOM 0 HE2 PHE A 2 0.959 0.098 8.368 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.459 -1.435 9.673 1.00 1.06 H new ATOM 30 N GLY A 3 3.393 -4.996 3.074 1.00 0.70 N ATOM 31 CA GLY A 3 3.989 -5.269 1.782 1.00 0.68 C ATOM 32 C GLY A 3 4.509 -4.014 1.124 1.00 0.62 C ATOM 33 O GLY A 3 4.462 -3.876 -0.095 1.00 0.93 O ATOM 0 H GLY A 3 3.905 -5.381 3.868 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.806 -5.981 1.902 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.250 -5.739 1.133 1.00 0.68 H new ATOM 37 N CYS A 4 4.993 -3.090 1.937 1.00 0.67 N ATOM 38 CA CYS A 4 5.509 -1.834 1.431 1.00 0.67 C ATOM 39 C CYS A 4 6.963 -1.656 1.865 1.00 0.63 C ATOM 40 O CYS A 4 7.874 -2.105 1.169 1.00 0.99 O ATOM 41 CB CYS A 4 4.633 -0.678 1.918 1.00 0.92 C ATOM 42 SG CYS A 4 4.985 0.913 1.116 1.00 1.42 S ATOM 0 H CYS A 4 5.038 -3.188 2.951 1.00 0.67 H new ATOM 0 HA CYS A 4 5.483 -1.840 0.341 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.587 -0.934 1.749 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.764 -0.566 2.994 1.00 0.92 H new ATOM 47 N ASN A 5 7.177 -1.040 3.025 1.00 0.63 N ATOM 48 CA ASN A 5 8.510 -0.901 3.610 1.00 0.68 C ATOM 49 C ASN A 5 9.491 -0.157 2.695 1.00 0.67 C ATOM 50 O ASN A 5 10.704 -0.322 2.813 1.00 0.87 O ATOM 51 CB ASN A 5 9.049 -2.287 3.953 1.00 0.85 C ATOM 52 CG ASN A 5 8.317 -2.924 5.118 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.892 -2.239 6.050 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.146 -4.239 5.066 1.00 0.92 N ATOM 0 H ASN A 5 6.434 -0.624 3.586 1.00 0.63 H new ATOM 0 HA ASN A 5 8.415 -0.296 4.512 1.00 0.68 H new ATOM 0 HB2 ASN A 5 8.965 -2.932 3.079 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.110 -2.212 4.192 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.647 -4.718 5.815 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.513 -4.770 4.277 1.00 0.92 H new ATOM 61 N GLY A 6 8.971 0.660 1.787 1.00 0.64 N ATOM 62 CA GLY A 6 9.832 1.469 0.944 1.00 0.77 C ATOM 63 C GLY A 6 9.820 1.039 -0.510 1.00 0.55 C ATOM 64 O GLY A 6 9.496 -0.104 -0.817 1.00 0.55 O ATOM 0 H GLY A 6 7.972 0.777 1.619 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.519 2.511 1.010 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.853 1.418 1.323 1.00 0.77 H new ATOM 68 N PRO A 7 10.215 1.940 -1.425 1.00 0.72 N ATOM 69 CA PRO A 7 10.130 1.715 -2.878 1.00 0.81 C ATOM 70 C PRO A 7 10.931 0.504 -3.348 1.00 0.78 C ATOM 71 O PRO A 7 10.616 -0.111 -4.367 1.00 0.97 O ATOM 72 CB PRO A 7 10.706 2.994 -3.486 1.00 1.07 C ATOM 73 CG PRO A 7 11.450 3.670 -2.385 1.00 1.06 C ATOM 74 CD PRO A 7 10.782 3.258 -1.106 1.00 1.03 C ATOM 0 HA PRO A 7 9.103 1.505 -3.179 1.00 0.81 H new ATOM 0 HB2 PRO A 7 11.367 2.766 -4.322 1.00 1.07 H new ATOM 0 HB3 PRO A 7 9.913 3.634 -3.872 1.00 1.07 H new ATOM 0 HG2 PRO A 7 12.499 3.375 -2.387 1.00 1.06 H new ATOM 0 HG3 PRO A 7 11.423 4.753 -2.506 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.493 3.200 -0.282 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.009 3.967 -0.810 1.00 1.03 H new ATOM 82 N TRP A 8 11.955 0.167 -2.589 1.00 0.77 N ATOM 83 CA TRP A 8 12.834 -0.951 -2.917 1.00 0.98 C ATOM 84 C TRP A 8 12.145 -2.297 -2.689 1.00 0.88 C ATOM 85 O TRP A 8 12.615 -3.329 -3.169 1.00 1.10 O ATOM 86 CB TRP A 8 14.100 -0.884 -2.058 1.00 1.25 C ATOM 87 CG TRP A 8 13.832 -1.101 -0.597 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.202 -0.245 0.257 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.178 -2.255 0.180 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.135 -0.793 1.512 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.727 -2.025 1.492 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.823 -3.459 -0.107 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.902 -2.954 2.514 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.995 -4.381 0.908 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.536 -4.124 2.204 1.00 4.12 C ATOM 0 H TRP A 8 12.205 0.655 -1.729 1.00 0.77 H new ATOM 0 HA TRP A 8 13.090 -0.871 -3.974 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.809 -1.635 -2.407 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.573 0.088 -2.194 1.00 1.25 H new ATOM 0 HD1 TRP A 8 12.812 0.725 -0.016 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.712 -0.352 2.329 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.181 -3.666 -1.104 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.549 -2.757 3.516 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.492 -5.316 0.697 1.00 3.69 H new ATOM 0 HH2 TRP A 8 14.686 -4.865 2.975 1.00 4.12 H new ATOM 106 N ASN A 9 11.040 -2.286 -1.956 1.00 0.66 N ATOM 107 CA ASN A 9 10.413 -3.526 -1.513 1.00 0.70 C ATOM 108 C ASN A 9 8.895 -3.519 -1.721 1.00 0.61 C ATOM 109 O ASN A 9 8.262 -4.579 -1.753 1.00 0.83 O ATOM 110 CB ASN A 9 10.748 -3.743 -0.031 1.00 0.88 C ATOM 111 CG ASN A 9 10.058 -4.953 0.575 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.571 -6.071 0.513 1.00 1.60 O ATOM 113 ND2 ASN A 9 8.899 -4.736 1.178 1.00 1.30 N ATOM 0 H ASN A 9 10.560 -1.437 -1.656 1.00 0.66 H new ATOM 0 HA ASN A 9 10.806 -4.344 -2.116 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.827 -3.858 0.077 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.465 -2.853 0.531 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.398 -5.510 1.613 1.00 1.30 H new ATOM 0 HD22 ASN A 9 8.508 -3.794 1.207 1.00 1.30 H new ATOM 120 N GLU A 10 8.319 -2.334 -1.881 1.00 0.63 N ATOM 121 CA GLU A 10 6.867 -2.182 -1.911 1.00 0.64 C ATOM 122 C GLU A 10 6.205 -2.951 -3.047 1.00 0.55 C ATOM 123 O GLU A 10 6.765 -3.113 -4.134 1.00 1.21 O ATOM 124 CB GLU A 10 6.469 -0.699 -1.950 1.00 0.89 C ATOM 125 CG GLU A 10 7.207 0.147 -2.982 1.00 0.69 C ATOM 126 CD GLU A 10 6.634 0.053 -4.380 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.229 -0.647 -5.227 1.00 1.62 O ATOM 128 OE2 GLU A 10 5.567 0.647 -4.632 1.00 1.55 O ATOM 0 H GLU A 10 8.835 -1.461 -1.992 1.00 0.63 H new ATOM 0 HA GLU A 10 6.496 -2.622 -0.985 1.00 0.64 H new ATOM 0 HB2 GLU A 10 5.399 -0.632 -2.148 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.638 -0.268 -0.963 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.189 1.189 -2.662 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.252 -0.160 -3.008 1.00 0.69 H new ATOM 135 N ASP A 11 5.018 -3.451 -2.753 1.00 0.55 N ATOM 136 CA ASP A 11 4.196 -4.142 -3.725 1.00 0.50 C ATOM 137 C ASP A 11 2.785 -3.571 -3.694 1.00 0.53 C ATOM 138 O ASP A 11 2.181 -3.428 -2.627 1.00 1.03 O ATOM 139 CB ASP A 11 4.163 -5.641 -3.430 1.00 0.65 C ATOM 140 CG ASP A 11 3.176 -6.376 -4.310 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.492 -6.624 -5.492 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.079 -6.708 -3.825 1.00 1.49 O ATOM 0 H ASP A 11 4.596 -3.388 -1.826 1.00 0.55 H new ATOM 0 HA ASP A 11 4.623 -3.997 -4.717 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.159 -6.060 -3.575 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.901 -5.798 -2.384 1.00 0.65 H new ATOM 147 N ASP A 12 2.271 -3.247 -4.871 1.00 0.60 N ATOM 148 CA ASP A 12 0.982 -2.575 -4.999 1.00 0.64 C ATOM 149 C ASP A 12 -0.168 -3.468 -4.561 1.00 0.51 C ATOM 150 O ASP A 12 -1.215 -2.971 -4.156 1.00 0.51 O ATOM 151 CB ASP A 12 0.742 -2.120 -6.442 1.00 0.85 C ATOM 152 CG ASP A 12 1.648 -0.982 -6.863 1.00 1.58 C ATOM 153 OD1 ASP A 12 2.523 -1.198 -7.726 1.00 2.40 O ATOM 154 OD2 ASP A 12 1.485 0.137 -6.335 1.00 1.76 O ATOM 0 H ASP A 12 2.731 -3.440 -5.761 1.00 0.60 H new ATOM 0 HA ASP A 12 1.016 -1.705 -4.343 1.00 0.64 H new ATOM 0 HB2 ASP A 12 0.894 -2.965 -7.113 1.00 0.85 H new ATOM 0 HB3 ASP A 12 -0.297 -1.809 -6.551 1.00 0.85 H new ATOM 159 N LEU A 13 0.026 -4.778 -4.630 1.00 0.47 N ATOM 160 CA LEU A 13 -1.037 -5.714 -4.326 1.00 0.44 C ATOM 161 C LEU A 13 -1.256 -5.800 -2.819 1.00 0.34 C ATOM 162 O LEU A 13 -2.388 -5.720 -2.350 1.00 0.31 O ATOM 163 CB LEU A 13 -0.696 -7.090 -4.895 1.00 0.52 C ATOM 164 CG LEU A 13 -1.851 -7.833 -5.583 1.00 0.68 C ATOM 165 CD1 LEU A 13 -3.069 -7.908 -4.687 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.208 -7.164 -6.900 1.00 0.98 C ATOM 0 H LEU A 13 0.910 -5.212 -4.894 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.960 -5.361 -4.786 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.116 -6.974 -5.613 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.319 -7.714 -4.085 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.516 -8.851 -5.784 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.868 -8.440 -5.203 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.814 -8.439 -3.770 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.403 -6.900 -4.442 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.028 -7.705 -7.372 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.512 -6.134 -6.714 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.340 -7.173 -7.560 1.00 0.98 H new ATOM 178 N ARG A 14 -0.172 -5.954 -2.062 1.00 0.35 N ATOM 179 CA ARG A 14 -0.270 -6.029 -0.600 1.00 0.36 C ATOM 180 C ARG A 14 -0.901 -4.767 -0.021 1.00 0.33 C ATOM 181 O ARG A 14 -1.809 -4.846 0.810 1.00 0.37 O ATOM 182 CB ARG A 14 1.094 -6.256 0.057 1.00 0.46 C ATOM 183 CG ARG A 14 1.538 -7.698 0.105 1.00 0.77 C ATOM 184 CD ARG A 14 1.949 -8.199 -1.257 1.00 1.03 C ATOM 185 NE ARG A 14 2.967 -9.220 -1.137 1.00 1.93 N ATOM 186 CZ ARG A 14 3.513 -9.858 -2.171 1.00 2.94 C ATOM 187 NH1 ARG A 14 3.158 -9.539 -3.409 1.00 3.20 N ATOM 188 NH2 ARG A 14 4.430 -10.793 -1.967 1.00 4.04 N ATOM 0 H ARG A 14 0.777 -6.029 -2.429 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.908 -6.885 -0.380 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.843 -5.677 -0.483 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.062 -5.866 1.074 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.374 -7.799 0.798 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.727 -8.316 0.491 1.00 0.77 H new ATOM 0 HD2 ARG A 14 1.081 -8.602 -1.779 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.326 -7.371 -1.857 1.00 1.03 H new ATOM 0 HE ARG A 14 3.287 -9.467 -0.201 1.00 1.93 H new ATOM 0 HH11 ARG A 14 2.467 -8.806 -3.569 1.00 3.20 H new ATOM 0 HH12 ARG A 14 3.576 -10.027 -4.201 1.00 3.20 H new ATOM 0 HH21 ARG A 14 4.719 -11.025 -1.017 1.00 4.04 H new ATOM 0 HH22 ARG A 14 4.847 -11.280 -2.760 1.00 4.04 H new ATOM 202 N CYS A 15 -0.413 -3.612 -0.454 1.00 0.34 N ATOM 203 CA CYS A 15 -0.968 -2.335 -0.014 1.00 0.37 C ATOM 204 C CYS A 15 -2.442 -2.237 -0.422 1.00 0.27 C ATOM 205 O CYS A 15 -3.294 -1.844 0.378 1.00 0.28 O ATOM 206 CB CYS A 15 -0.150 -1.174 -0.597 1.00 0.50 C ATOM 207 SG CYS A 15 -0.592 0.481 0.040 1.00 1.47 S ATOM 0 H CYS A 15 0.365 -3.531 -1.109 1.00 0.34 H new ATOM 0 HA CYS A 15 -0.912 -2.273 1.073 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.905 -1.355 -0.393 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.270 -1.173 -1.680 1.00 0.50 H new ATOM 212 N HIS A 16 -2.740 -2.641 -1.656 1.00 0.26 N ATOM 213 CA HIS A 16 -4.116 -2.687 -2.152 1.00 0.25 C ATOM 214 C HIS A 16 -4.986 -3.587 -1.274 1.00 0.23 C ATOM 215 O HIS A 16 -6.067 -3.187 -0.843 1.00 0.26 O ATOM 216 CB HIS A 16 -4.130 -3.186 -3.605 1.00 0.33 C ATOM 217 CG HIS A 16 -5.492 -3.507 -4.151 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.384 -2.548 -4.573 1.00 0.67 N ATOM 219 CD2 HIS A 16 -6.108 -4.698 -4.339 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.490 -3.133 -4.992 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.349 -4.437 -4.863 1.00 0.75 N ATOM 0 H HIS A 16 -2.042 -2.943 -2.335 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.530 -1.679 -2.115 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.670 -2.428 -4.239 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.508 -4.078 -3.673 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.699 -5.673 -4.118 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.364 -2.628 -5.376 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -8.048 -5.137 -5.112 1.00 0.75 H new ATOM 230 N ASN A 17 -4.505 -4.798 -1.019 1.00 0.26 N ATOM 231 CA ASN A 17 -5.242 -5.775 -0.230 1.00 0.34 C ATOM 232 C ASN A 17 -5.496 -5.262 1.177 1.00 0.34 C ATOM 233 O ASN A 17 -6.610 -5.369 1.690 1.00 0.42 O ATOM 234 CB ASN A 17 -4.489 -7.104 -0.174 1.00 0.43 C ATOM 235 CG ASN A 17 -4.585 -7.881 -1.473 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.527 -7.704 -2.249 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.625 -8.761 -1.712 1.00 0.58 N ATOM 0 H ASN A 17 -3.599 -5.128 -1.351 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.204 -5.936 -0.717 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.440 -6.914 0.056 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.889 -7.710 0.639 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.648 -9.322 -2.563 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.862 -8.878 -1.045 1.00 0.58 H new ATOM 244 N HIS A 18 -4.466 -4.698 1.789 1.00 0.32 N ATOM 245 CA HIS A 18 -4.587 -4.130 3.125 1.00 0.37 C ATOM 246 C HIS A 18 -5.663 -3.052 3.159 1.00 0.34 C ATOM 247 O HIS A 18 -6.548 -3.070 4.012 1.00 0.44 O ATOM 248 CB HIS A 18 -3.246 -3.542 3.583 1.00 0.42 C ATOM 249 CG HIS A 18 -3.342 -2.713 4.829 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.777 -3.213 6.035 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.084 -1.402 5.038 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.787 -2.246 6.931 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.369 -1.136 6.352 1.00 0.71 N ATOM 0 H HIS A 18 -3.534 -4.621 1.381 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.874 -4.931 3.806 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.542 -4.357 3.753 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -2.836 -2.929 2.781 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -2.721 -0.696 4.306 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.087 -2.345 7.964 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.274 -0.229 6.808 1.00 0.71 H new ATOM 262 N CYS A 19 -5.587 -2.128 2.219 1.00 0.25 N ATOM 263 CA CYS A 19 -6.481 -0.987 2.203 1.00 0.25 C ATOM 264 C CYS A 19 -7.920 -1.385 1.885 1.00 0.21 C ATOM 265 O CYS A 19 -8.850 -0.867 2.496 1.00 0.28 O ATOM 266 CB CYS A 19 -5.973 0.055 1.215 1.00 0.33 C ATOM 267 SG CYS A 19 -4.368 0.776 1.693 1.00 0.56 S ATOM 0 H CYS A 19 -4.912 -2.147 1.454 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.490 -0.556 3.204 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.879 -0.403 0.230 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.711 0.853 1.127 1.00 0.33 H new ATOM 272 N LYS A 20 -8.114 -2.322 0.959 1.00 0.29 N ATOM 273 CA LYS A 20 -9.470 -2.739 0.602 1.00 0.44 C ATOM 274 C LYS A 20 -10.083 -3.605 1.703 1.00 0.48 C ATOM 275 O LYS A 20 -11.284 -3.870 1.697 1.00 0.60 O ATOM 276 CB LYS A 20 -9.505 -3.482 -0.741 1.00 0.67 C ATOM 277 CG LYS A 20 -8.822 -4.838 -0.727 1.00 0.82 C ATOM 278 CD LYS A 20 -9.277 -5.701 -1.894 1.00 1.10 C ATOM 279 CE LYS A 20 -8.730 -7.116 -1.785 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.368 -8.042 -2.756 1.00 2.10 N ATOM 0 H LYS A 20 -7.368 -2.798 0.452 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.066 -1.833 0.496 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.544 -3.616 -1.041 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -9.032 -2.858 -1.500 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.741 -4.703 -0.772 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.041 -5.348 0.211 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.366 -5.732 -1.923 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.946 -5.253 -2.831 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -7.653 -7.101 -1.954 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -8.889 -7.488 -0.773 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.964 -8.994 -2.645 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -10.392 -8.078 -2.580 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.195 -7.703 -3.724 1.00 2.10 H new ATOM 294 N SER A 21 -9.256 -4.046 2.646 1.00 0.48 N ATOM 295 CA SER A 21 -9.748 -4.790 3.802 1.00 0.62 C ATOM 296 C SER A 21 -10.294 -3.824 4.850 1.00 0.57 C ATOM 297 O SER A 21 -10.944 -4.226 5.816 1.00 0.76 O ATOM 298 CB SER A 21 -8.635 -5.649 4.404 1.00 0.77 C ATOM 299 OG SER A 21 -8.146 -6.591 3.460 1.00 1.53 O ATOM 0 H SER A 21 -8.246 -3.902 2.633 1.00 0.48 H new ATOM 0 HA SER A 21 -10.551 -5.450 3.474 1.00 0.62 H new ATOM 0 HB2 SER A 21 -7.819 -5.009 4.739 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.011 -6.173 5.283 1.00 0.77 H new ATOM 0 HG SER A 21 -7.728 -6.117 2.711 1.00 1.53 H new ATOM 305 N ILE A 22 -10.019 -2.545 4.643 1.00 0.42 N ATOM 306 CA ILE A 22 -10.514 -1.499 5.514 1.00 0.45 C ATOM 307 C ILE A 22 -11.742 -0.858 4.879 1.00 0.38 C ATOM 308 O ILE A 22 -11.672 -0.348 3.759 1.00 0.37 O ATOM 309 CB ILE A 22 -9.436 -0.419 5.754 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.149 -1.055 6.290 1.00 0.60 C ATOM 311 CG2 ILE A 22 -9.947 0.640 6.720 1.00 0.60 C ATOM 312 CD1 ILE A 22 -6.997 -0.081 6.427 1.00 0.68 C ATOM 0 H ILE A 22 -9.448 -2.208 3.868 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.774 -1.942 6.475 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.213 0.062 4.801 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.353 -1.501 7.263 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -7.851 -1.865 5.625 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.174 1.392 6.877 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -10.836 1.114 6.303 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.198 0.173 7.672 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.122 -0.604 6.812 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -6.764 0.347 5.452 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.275 0.716 7.116 1.00 0.68 H new ATOM 324 N LYS A 23 -12.867 -0.897 5.580 1.00 0.45 N ATOM 325 CA LYS A 23 -14.101 -0.359 5.047 1.00 0.46 C ATOM 326 C LYS A 23 -13.978 1.139 4.824 1.00 0.50 C ATOM 327 O LYS A 23 -13.520 1.883 5.697 1.00 0.60 O ATOM 328 CB LYS A 23 -15.273 -0.687 5.970 1.00 0.59 C ATOM 329 CG LYS A 23 -16.540 0.077 5.638 1.00 0.77 C ATOM 330 CD LYS A 23 -17.718 -0.340 6.512 1.00 0.92 C ATOM 331 CE LYS A 23 -18.404 -1.609 6.006 1.00 1.64 C ATOM 332 NZ LYS A 23 -17.570 -2.832 6.170 1.00 2.51 N ATOM 0 H LYS A 23 -12.946 -1.295 6.516 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.295 -0.826 4.082 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.479 -1.756 5.916 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -14.986 -0.469 6.999 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.360 1.145 5.762 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.794 -0.084 4.590 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.370 -0.502 7.532 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.444 0.472 6.548 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -19.344 -1.744 6.541 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.652 -1.485 4.952 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.186 -3.652 6.341 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -17.013 -2.991 5.306 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -16.927 -2.708 6.978 1.00 2.51 H new ATOM 346 N GLY A 24 -14.376 1.562 3.640 1.00 0.50 N ATOM 347 CA GLY A 24 -14.239 2.947 3.252 1.00 0.59 C ATOM 348 C GLY A 24 -13.184 3.134 2.181 1.00 0.57 C ATOM 349 O GLY A 24 -13.175 4.147 1.482 1.00 0.79 O ATOM 0 H GLY A 24 -14.798 0.963 2.930 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.197 3.318 2.886 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.979 3.544 4.126 1.00 0.59 H new ATOM 353 N TYR A 25 -12.289 2.160 2.056 1.00 0.44 N ATOM 354 CA TYR A 25 -11.235 2.207 1.051 1.00 0.41 C ATOM 355 C TYR A 25 -11.420 1.086 0.032 1.00 0.43 C ATOM 356 O TYR A 25 -12.083 0.085 0.314 1.00 0.49 O ATOM 357 CB TYR A 25 -9.857 2.076 1.703 1.00 0.39 C ATOM 358 CG TYR A 25 -9.483 3.216 2.626 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.311 3.005 3.987 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.279 4.498 2.131 1.00 0.50 C ATOM 361 CE1 TYR A 25 -8.943 4.037 4.829 1.00 0.63 C ATOM 362 CE2 TYR A 25 -8.916 5.536 2.967 1.00 0.60 C ATOM 363 CZ TYR A 25 -8.748 5.299 4.314 1.00 0.66 C ATOM 364 OH TYR A 25 -8.370 6.329 5.147 1.00 0.77 O ATOM 0 H TYR A 25 -12.273 1.325 2.642 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.298 3.170 0.545 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.824 1.144 2.267 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.104 2.000 0.918 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.467 2.017 4.395 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.406 4.686 1.075 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -8.809 3.855 5.885 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -8.765 6.528 2.567 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.274 7.153 4.625 1.00 0.77 H new ATOM 374 N LYS A 26 -10.838 1.257 -1.149 1.00 0.48 N ATOM 375 CA LYS A 26 -10.941 0.250 -2.199 1.00 0.56 C ATOM 376 C LYS A 26 -9.569 -0.155 -2.735 1.00 0.50 C ATOM 377 O LYS A 26 -9.427 -1.218 -3.345 1.00 0.63 O ATOM 378 CB LYS A 26 -11.843 0.718 -3.356 1.00 0.74 C ATOM 379 CG LYS A 26 -11.525 2.097 -3.922 1.00 0.77 C ATOM 380 CD LYS A 26 -12.166 3.208 -3.105 1.00 1.50 C ATOM 381 CE LYS A 26 -12.057 4.554 -3.803 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.807 4.578 -5.087 1.00 2.51 N ATOM 0 H LYS A 26 -10.292 2.080 -1.403 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.401 -0.625 -1.740 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.775 -0.011 -4.164 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.877 0.716 -3.011 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.445 2.240 -3.944 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.875 2.156 -4.952 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.216 2.972 -2.931 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.686 3.265 -2.128 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.439 5.335 -3.146 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.008 4.781 -3.992 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -12.967 5.564 -5.377 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.256 4.087 -5.820 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.722 4.100 -4.963 1.00 2.51 H new ATOM 396 N GLY A 27 -8.561 0.677 -2.513 1.00 0.50 N ATOM 397 CA GLY A 27 -7.227 0.352 -2.981 1.00 0.56 C ATOM 398 C GLY A 27 -6.147 1.054 -2.190 1.00 0.36 C ATOM 399 O GLY A 27 -6.443 1.804 -1.261 1.00 0.32 O ATOM 0 H GLY A 27 -8.641 1.566 -2.020 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.076 -0.726 -2.918 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.138 0.625 -4.032 1.00 0.56 H new ATOM 403 N GLY A 28 -4.895 0.819 -2.562 1.00 0.38 N ATOM 404 CA GLY A 28 -3.789 1.430 -1.858 1.00 0.38 C ATOM 405 C GLY A 28 -2.519 1.467 -2.685 1.00 0.44 C ATOM 406 O GLY A 28 -2.315 0.629 -3.569 1.00 0.63 O ATOM 0 H GLY A 28 -4.628 0.215 -3.340 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.062 2.446 -1.573 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.602 0.879 -0.936 1.00 0.38 H new ATOM 410 N TYR A 29 -1.671 2.444 -2.400 1.00 0.39 N ATOM 411 CA TYR A 29 -0.382 2.581 -3.065 1.00 0.44 C ATOM 412 C TYR A 29 0.628 3.220 -2.120 1.00 0.39 C ATOM 413 O TYR A 29 0.266 4.045 -1.280 1.00 0.42 O ATOM 414 CB TYR A 29 -0.509 3.413 -4.354 1.00 0.54 C ATOM 415 CG TYR A 29 -1.220 4.743 -4.190 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.523 4.906 -4.638 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.591 5.832 -3.600 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.181 6.113 -4.502 1.00 0.90 C ATOM 419 CE2 TYR A 29 -1.243 7.043 -3.459 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.536 7.177 -3.912 1.00 0.88 C ATOM 421 OH TYR A 29 -3.192 8.379 -3.772 1.00 1.08 O ATOM 0 H TYR A 29 -1.856 3.164 -1.702 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.032 1.586 -3.340 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.490 3.598 -4.749 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.042 2.822 -5.099 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.032 4.074 -5.102 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.424 5.731 -3.246 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.195 6.222 -4.856 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.741 7.879 -2.996 1.00 0.98 H new ATOM 0 HH TYR A 29 -2.599 9.026 -3.336 1.00 1.08 H new ATOM 431 N CYS A 30 1.886 2.828 -2.241 1.00 0.40 N ATOM 432 CA CYS A 30 2.937 3.398 -1.412 1.00 0.40 C ATOM 433 C CYS A 30 3.363 4.756 -1.943 1.00 0.43 C ATOM 434 O CYS A 30 4.119 4.851 -2.912 1.00 0.55 O ATOM 435 CB CYS A 30 4.140 2.462 -1.331 1.00 0.52 C ATOM 436 SG CYS A 30 3.782 0.879 -0.516 1.00 1.10 S ATOM 0 H CYS A 30 2.204 2.120 -2.903 1.00 0.40 H new ATOM 0 HA CYS A 30 2.535 3.527 -0.407 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.505 2.267 -2.339 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.944 2.964 -0.792 1.00 0.52 H new ATOM 441 N ALA A 31 2.865 5.797 -1.298 1.00 0.44 N ATOM 442 CA ALA A 31 3.166 7.162 -1.676 1.00 0.60 C ATOM 443 C ALA A 31 4.159 7.774 -0.698 1.00 0.80 C ATOM 444 O ALA A 31 4.751 7.061 0.121 1.00 1.49 O ATOM 445 CB ALA A 31 1.889 7.985 -1.724 1.00 0.62 C ATOM 0 H ALA A 31 2.240 5.716 -0.496 1.00 0.44 H new ATOM 0 HA ALA A 31 3.616 7.161 -2.669 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.127 9.010 -2.009 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.206 7.554 -2.456 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.417 7.982 -0.741 1.00 0.62 H new ATOM 451 N LYS A 32 4.332 9.091 -0.791 1.00 0.79 N ATOM 452 CA LYS A 32 5.239 9.833 0.074 1.00 0.93 C ATOM 453 C LYS A 32 6.632 9.212 0.059 1.00 1.00 C ATOM 454 O LYS A 32 7.138 8.757 1.088 1.00 1.29 O ATOM 455 CB LYS A 32 4.683 9.883 1.498 1.00 1.00 C ATOM 456 CG LYS A 32 3.358 10.621 1.617 1.00 1.15 C ATOM 457 CD LYS A 32 3.464 12.052 1.118 1.00 1.55 C ATOM 458 CE LYS A 32 2.176 12.820 1.352 1.00 1.93 C ATOM 459 NZ LYS A 32 2.267 14.217 0.852 1.00 2.35 N ATOM 0 H LYS A 32 3.844 9.673 -1.472 1.00 0.79 H new ATOM 0 HA LYS A 32 5.323 10.852 -0.303 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.554 8.864 1.863 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.415 10.364 2.147 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.595 10.092 1.046 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.034 10.622 2.658 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.286 12.556 1.626 1.00 1.55 H new ATOM 0 HD3 LYS A 32 3.700 12.051 0.054 1.00 1.55 H new ATOM 0 HE2 LYS A 32 1.352 12.309 0.854 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.947 12.830 2.418 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.368 14.709 1.030 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 3.037 14.713 1.345 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 2.460 14.208 -0.170 1.00 2.35 H new ATOM 473 N GLY A 33 7.233 9.170 -1.121 1.00 1.08 N ATOM 474 CA GLY A 33 8.550 8.585 -1.266 1.00 1.17 C ATOM 475 C GLY A 33 8.477 7.109 -1.586 1.00 1.02 C ATOM 476 O GLY A 33 9.480 6.486 -1.932 1.00 1.14 O ATOM 0 H GLY A 33 6.830 9.533 -1.985 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.092 9.102 -2.058 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.115 8.730 -0.345 1.00 1.17 H new ATOM 480 N GLY A 34 7.280 6.548 -1.480 1.00 0.87 N ATOM 481 CA GLY A 34 7.091 5.137 -1.743 1.00 0.80 C ATOM 482 C GLY A 34 7.189 4.304 -0.485 1.00 0.63 C ATOM 483 O GLY A 34 7.318 3.085 -0.548 1.00 0.76 O ATOM 0 H GLY A 34 6.432 7.049 -1.215 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.115 4.982 -2.204 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.839 4.799 -2.460 1.00 0.80 H new ATOM 487 N PHE A 35 7.127 4.963 0.664 1.00 0.52 N ATOM 488 CA PHE A 35 7.252 4.272 1.940 1.00 0.45 C ATOM 489 C PHE A 35 5.897 4.118 2.618 1.00 0.45 C ATOM 490 O PHE A 35 5.680 3.183 3.387 1.00 0.65 O ATOM 491 CB PHE A 35 8.198 5.030 2.879 1.00 0.53 C ATOM 492 CG PHE A 35 9.606 5.164 2.371 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.970 6.239 1.580 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.560 4.209 2.677 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.261 6.362 1.105 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.853 4.326 2.205 1.00 0.94 C ATOM 497 CZ PHE A 35 12.212 5.415 1.446 1.00 0.98 C ATOM 0 H PHE A 35 6.991 5.971 0.739 1.00 0.52 H new ATOM 0 HA PHE A 35 7.661 3.283 1.733 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.793 6.026 3.056 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.220 4.519 3.842 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.236 6.991 1.331 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.290 3.363 3.292 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.528 7.194 0.470 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.582 3.562 2.432 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.234 5.531 1.116 1.00 0.98 H new ATOM 507 N VAL A 36 4.986 5.034 2.330 1.00 0.41 N ATOM 508 CA VAL A 36 3.711 5.077 3.031 1.00 0.49 C ATOM 509 C VAL A 36 2.605 4.423 2.212 1.00 0.47 C ATOM 510 O VAL A 36 2.203 4.942 1.174 1.00 0.51 O ATOM 511 CB VAL A 36 3.306 6.529 3.361 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.017 6.565 4.171 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.427 7.239 4.102 1.00 0.73 C ATOM 0 H VAL A 36 5.104 5.755 1.619 1.00 0.41 H new ATOM 0 HA VAL A 36 3.841 4.521 3.960 1.00 0.49 H new ATOM 0 HB VAL A 36 3.127 7.053 2.422 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.754 7.600 4.390 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.214 6.100 3.599 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.159 6.021 5.105 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.124 8.262 4.327 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.640 6.711 5.032 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.322 7.254 3.480 1.00 0.73 H new ATOM 523 N CYS A 37 2.125 3.281 2.682 1.00 0.51 N ATOM 524 CA CYS A 37 0.986 2.612 2.064 1.00 0.56 C ATOM 525 C CYS A 37 -0.272 3.451 2.281 1.00 0.48 C ATOM 526 O CYS A 37 -0.908 3.381 3.337 1.00 0.62 O ATOM 527 CB CYS A 37 0.819 1.205 2.660 1.00 0.70 C ATOM 528 SG CYS A 37 -0.630 0.264 2.060 1.00 1.48 S ATOM 0 H CYS A 37 2.508 2.795 3.493 1.00 0.51 H new ATOM 0 HA CYS A 37 1.156 2.508 0.992 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.719 0.629 2.445 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.749 1.294 3.744 1.00 0.70 H new ATOM 533 N LYS A 38 -0.602 4.278 1.296 1.00 0.40 N ATOM 534 CA LYS A 38 -1.742 5.171 1.399 1.00 0.39 C ATOM 535 C LYS A 38 -2.952 4.526 0.759 1.00 0.35 C ATOM 536 O LYS A 38 -2.878 3.983 -0.343 1.00 0.47 O ATOM 537 CB LYS A 38 -1.431 6.518 0.737 1.00 0.53 C ATOM 538 CG LYS A 38 -2.219 7.708 1.292 1.00 0.73 C ATOM 539 CD LYS A 38 -3.686 7.700 0.880 1.00 1.16 C ATOM 540 CE LYS A 38 -3.875 8.024 -0.596 1.00 1.28 C ATOM 541 NZ LYS A 38 -3.475 9.419 -0.923 1.00 1.56 N ATOM 0 H LYS A 38 -0.092 4.346 0.415 1.00 0.40 H new ATOM 0 HA LYS A 38 -1.956 5.356 2.452 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.366 6.723 0.848 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.631 6.436 -0.331 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.154 7.703 2.380 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.757 8.634 0.949 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -4.115 6.721 1.092 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -4.234 8.425 1.482 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -3.287 7.330 -1.196 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -4.920 7.875 -0.868 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -3.835 9.672 -1.865 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.872 10.069 -0.215 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -2.438 9.493 -0.918 1.00 1.56 H new ATOM 555 N CYS A 39 -4.055 4.607 1.457 1.00 0.28 N ATOM 556 CA CYS A 39 -5.277 3.937 1.050 1.00 0.29 C ATOM 557 C CYS A 39 -6.241 4.911 0.392 1.00 0.40 C ATOM 558 O CYS A 39 -6.370 6.058 0.823 1.00 0.59 O ATOM 559 CB CYS A 39 -5.933 3.293 2.271 1.00 0.39 C ATOM 560 SG CYS A 39 -4.863 2.105 3.141 1.00 0.54 S ATOM 0 H CYS A 39 -4.138 5.137 2.324 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.027 3.168 0.320 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.231 4.077 2.967 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -6.844 2.784 1.956 1.00 0.39 H new ATOM 565 N TYR A 40 -6.912 4.460 -0.654 1.00 0.39 N ATOM 566 CA TYR A 40 -7.916 5.272 -1.314 1.00 0.55 C ATOM 567 C TYR A 40 -9.245 4.533 -1.351 1.00 0.98 C ATOM 568 O TYR A 40 -9.242 3.317 -1.640 1.00 1.72 O ATOM 569 CB TYR A 40 -7.476 5.704 -2.723 1.00 0.63 C ATOM 570 CG TYR A 40 -7.190 4.587 -3.704 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.891 4.163 -3.945 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.218 3.978 -4.411 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.626 3.166 -4.863 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.961 2.979 -5.322 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.665 2.577 -5.547 1.00 0.77 C ATOM 576 OH TYR A 40 -6.408 1.585 -6.465 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.286 5.171 -1.083 1.00 1.48 O ATOM 0 H TYR A 40 -6.779 3.535 -1.064 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.041 6.186 -0.734 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.254 6.340 -3.145 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.579 6.316 -2.630 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.074 4.620 -3.406 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.237 4.294 -4.243 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.609 2.850 -5.043 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.774 2.512 -5.858 1.00 0.84 H new ATOM 0 HH TYR A 40 -7.251 1.276 -6.857 1.00 0.92 H new TER 587 TYR A 40