USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 23 SER OG : rot 90:sc= 0.0126 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.301 K(o=0.63,f=-0.37) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -135:sc= 0.317 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 141:sc= 0.33 (180deg=-0.047) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0392) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.731 2.981 -2.208 1.00 0.00 N ATOM 19 CA CYS A 2 21.452 2.495 -2.712 1.00 0.00 C ATOM 20 C CYS A 2 21.443 0.970 -2.866 1.00 0.00 C ATOM 21 O CYS A 2 22.475 0.349 -3.127 1.00 0.00 O ATOM 22 CB CYS A 2 21.097 3.211 -4.024 1.00 0.00 C ATOM 23 SG CYS A 2 22.112 2.805 -5.472 1.00 0.00 S ATOM 0 HA CYS A 2 20.681 2.731 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.057 2.988 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.161 4.286 -3.854 1.00 0.00 H new ATOM 28 N LYS A 3 20.254 0.381 -2.690 1.00 0.00 N ATOM 29 CA LYS A 3 20.017 -1.053 -2.763 1.00 0.00 C ATOM 30 C LYS A 3 19.831 -1.465 -4.225 1.00 0.00 C ATOM 31 O LYS A 3 18.861 -1.071 -4.871 1.00 0.00 O ATOM 32 CB LYS A 3 18.788 -1.412 -1.909 1.00 0.00 C ATOM 33 CG LYS A 3 18.956 -1.124 -0.408 1.00 0.00 C ATOM 34 CD LYS A 3 20.033 -1.976 0.284 1.00 0.00 C ATOM 35 CE LYS A 3 20.225 -1.563 1.748 1.00 0.00 C ATOM 36 NZ LYS A 3 19.019 -1.783 2.564 1.00 0.00 N ATOM 0 H LYS A 3 19.408 0.913 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 3 20.873 -1.599 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.927 -0.856 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.565 -2.471 -2.041 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.204 -0.071 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.001 -1.291 0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.752 -3.028 0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.978 -1.874 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.055 -2.127 2.174 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.500 -0.509 1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.295 -2.134 3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.502 -0.887 2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.408 -2.484 2.098 1.00 0.00 H new ATOM 50 N GLY A 4 20.775 -2.263 -4.740 1.00 0.00 N ATOM 51 CA GLY A 4 20.755 -2.787 -6.097 1.00 0.00 C ATOM 52 C GLY A 4 19.642 -3.815 -6.306 1.00 0.00 C ATOM 53 O GLY A 4 18.919 -4.175 -5.378 1.00 0.00 O ATOM 0 H GLY A 4 21.590 -2.565 -4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.623 -1.964 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.718 -3.247 -6.321 1.00 0.00 H new ATOM 57 N PHE A 5 19.512 -4.277 -7.555 1.00 0.00 N ATOM 58 CA PHE A 5 18.508 -5.205 -8.012 1.00 0.00 C ATOM 59 C PHE A 5 18.595 -6.534 -7.254 1.00 0.00 C ATOM 60 O PHE A 5 19.628 -7.205 -7.273 1.00 0.00 O ATOM 61 CB PHE A 5 18.733 -5.380 -9.516 1.00 0.00 C ATOM 62 CG PHE A 5 17.834 -6.412 -10.140 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.441 -6.299 -9.990 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.393 -7.515 -10.813 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.602 -7.300 -10.498 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.553 -8.508 -11.332 1.00 0.00 C ATOM 67 CZ PHE A 5 16.164 -8.395 -11.168 1.00 0.00 C ATOM 0 H PHE A 5 20.144 -3.990 -8.302 1.00 0.00 H new ATOM 0 HA PHE A 5 17.503 -4.828 -7.821 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.574 -4.423 -10.013 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.772 -5.661 -9.690 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.018 -5.443 -9.485 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.464 -7.595 -10.928 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.532 -7.228 -10.374 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.971 -9.355 -11.855 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.518 -9.164 -11.564 1.00 0.00 H new ATOM 77 N GLY A 6 17.491 -6.890 -6.586 1.00 0.00 N ATOM 78 CA GLY A 6 17.348 -8.104 -5.803 1.00 0.00 C ATOM 79 C GLY A 6 17.988 -7.991 -4.418 1.00 0.00 C ATOM 80 O GLY A 6 18.532 -8.981 -3.931 1.00 0.00 O ATOM 0 H GLY A 6 16.649 -6.315 -6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.289 -8.337 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.802 -8.935 -6.342 1.00 0.00 H new ATOM 84 N LYS A 7 17.898 -6.808 -3.786 1.00 0.00 N ATOM 85 CA LYS A 7 18.361 -6.560 -2.423 1.00 0.00 C ATOM 86 C LYS A 7 17.236 -5.964 -1.578 1.00 0.00 C ATOM 87 O LYS A 7 16.443 -5.153 -2.058 1.00 0.00 O ATOM 88 CB LYS A 7 19.590 -5.642 -2.412 1.00 0.00 C ATOM 89 CG LYS A 7 20.796 -6.279 -3.119 1.00 0.00 C ATOM 90 CD LYS A 7 22.039 -5.407 -2.935 1.00 0.00 C ATOM 91 CE LYS A 7 23.240 -6.050 -3.631 1.00 0.00 C ATOM 92 NZ LYS A 7 24.427 -5.182 -3.563 1.00 0.00 N ATOM 0 H LYS A 7 17.490 -5.983 -4.225 1.00 0.00 H new ATOM 0 HA LYS A 7 18.655 -7.515 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.342 -4.699 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.857 -5.408 -1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.979 -7.275 -2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.582 -6.400 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.860 -4.413 -3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.249 -5.280 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.462 -7.010 -3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 7 22.994 -6.251 -4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.224 -5.646 -4.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.221 -4.276 -4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.675 -5.011 -2.568 1.00 0.00 H new ATOM 106 N SER A 8 17.197 -6.385 -0.306 1.00 0.00 N ATOM 107 CA SER A 8 16.178 -6.013 0.669 1.00 0.00 C ATOM 108 C SER A 8 16.195 -4.502 0.916 1.00 0.00 C ATOM 109 O SER A 8 17.258 -3.913 1.110 1.00 0.00 O ATOM 110 CB SER A 8 16.413 -6.794 1.966 1.00 0.00 C ATOM 111 OG SER A 8 15.376 -6.540 2.890 1.00 0.00 O ATOM 0 H SER A 8 17.901 -7.015 0.079 1.00 0.00 H new ATOM 0 HA SER A 8 15.191 -6.267 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.463 -7.861 1.751 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.372 -6.511 2.400 1.00 0.00 H new ATOM 0 HG SER A 8 15.539 -7.047 3.713 1.00 0.00 H new ATOM 117 N CYS A 9 15.002 -3.894 0.881 1.00 0.00 N ATOM 118 CA CYS A 9 14.809 -2.448 0.881 1.00 0.00 C ATOM 119 C CYS A 9 14.223 -1.927 2.199 1.00 0.00 C ATOM 120 O CYS A 9 13.799 -2.687 3.071 1.00 0.00 O ATOM 121 CB CYS A 9 13.876 -2.089 -0.280 1.00 0.00 C ATOM 122 SG CYS A 9 12.153 -2.569 0.018 1.00 0.00 S ATOM 0 H CYS A 9 14.124 -4.413 0.851 1.00 0.00 H new ATOM 0 HA CYS A 9 15.784 -1.974 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.922 -1.014 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.231 -2.577 -1.188 1.00 0.00 H new ATOM 127 N VAL A 10 14.146 -0.594 2.269 1.00 0.00 N ATOM 128 CA VAL A 10 13.267 0.157 3.156 1.00 0.00 C ATOM 129 C VAL A 10 11.835 0.033 2.603 1.00 0.00 C ATOM 130 O VAL A 10 11.659 0.254 1.404 1.00 0.00 O ATOM 131 CB VAL A 10 13.704 1.641 3.179 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.701 2.522 3.943 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.088 1.796 3.825 1.00 0.00 C ATOM 0 H VAL A 10 14.720 0.011 1.683 1.00 0.00 H new ATOM 0 HA VAL A 10 13.314 -0.231 4.174 1.00 0.00 H new ATOM 0 HB VAL A 10 13.742 1.969 2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.045 3.556 3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.724 2.461 3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.622 2.174 4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.372 2.848 3.829 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.055 1.425 4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.821 1.224 3.256 1.00 0.00 H new ATOM 143 N PRO A 11 10.818 -0.286 3.435 1.00 0.00 N ATOM 144 CA PRO A 11 9.419 -0.352 3.022 1.00 0.00 C ATOM 145 C PRO A 11 8.844 1.053 2.765 1.00 0.00 C ATOM 146 O PRO A 11 8.185 1.655 3.613 1.00 0.00 O ATOM 147 CB PRO A 11 8.699 -1.112 4.141 1.00 0.00 C ATOM 148 CG PRO A 11 9.518 -0.769 5.383 1.00 0.00 C ATOM 149 CD PRO A 11 10.942 -0.657 4.838 1.00 0.00 C ATOM 0 HA PRO A 11 9.290 -0.870 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.662 -0.792 4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.684 -2.186 3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.187 0.164 5.840 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.438 -1.544 6.146 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.511 0.092 5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.474 -1.603 4.944 1.00 0.00 H new ATOM 157 N GLY A 12 9.109 1.545 1.552 1.00 0.00 N ATOM 158 CA GLY A 12 8.618 2.799 0.997 1.00 0.00 C ATOM 159 C GLY A 12 9.428 3.272 -0.220 1.00 0.00 C ATOM 160 O GLY A 12 9.356 4.454 -0.554 1.00 0.00 O ATOM 0 H GLY A 12 9.708 1.045 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.574 2.678 0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.648 3.568 1.768 1.00 0.00 H new ATOM 164 N LYS A 13 10.165 2.361 -0.887 1.00 0.00 N ATOM 165 CA LYS A 13 11.025 2.594 -2.047 1.00 0.00 C ATOM 166 C LYS A 13 12.004 3.764 -1.847 1.00 0.00 C ATOM 167 O LYS A 13 12.332 4.475 -2.798 1.00 0.00 O ATOM 168 CB LYS A 13 10.181 2.728 -3.332 1.00 0.00 C ATOM 169 CG LYS A 13 9.168 1.590 -3.552 1.00 0.00 C ATOM 170 CD LYS A 13 7.736 1.950 -3.131 1.00 0.00 C ATOM 171 CE LYS A 13 6.800 0.774 -3.411 1.00 0.00 C ATOM 172 NZ LYS A 13 5.410 1.093 -3.046 1.00 0.00 N ATOM 0 H LYS A 13 10.170 1.381 -0.605 1.00 0.00 H new ATOM 0 HA LYS A 13 11.661 1.716 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.643 3.675 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.852 2.771 -4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.169 1.313 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.493 0.713 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.712 2.201 -2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.399 2.832 -3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.849 0.512 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.133 -0.099 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.801 0.274 -3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.360 1.319 -2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.085 1.911 -3.599 1.00 0.00 H new ATOM 186 N ASN A 14 12.468 3.955 -0.604 1.00 0.00 N ATOM 187 CA ASN A 14 13.308 5.082 -0.207 1.00 0.00 C ATOM 188 C ASN A 14 14.797 4.855 -0.512 1.00 0.00 C ATOM 189 O ASN A 14 15.572 5.808 -0.427 1.00 0.00 O ATOM 190 CB ASN A 14 13.111 5.385 1.288 1.00 0.00 C ATOM 191 CG ASN A 14 11.653 5.692 1.639 1.00 0.00 C ATOM 192 OD1 ASN A 14 10.980 4.880 2.269 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.161 6.867 1.234 1.00 0.00 N ATOM 0 H ASN A 14 12.263 3.316 0.164 1.00 0.00 H new ATOM 0 HA ASN A 14 12.993 5.939 -0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.451 4.532 1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.735 6.234 1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.195 7.116 1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.752 7.515 0.713 1.00 0.00 H new ATOM 200 N GLU A 15 15.195 3.613 -0.838 1.00 0.00 N ATOM 201 CA GLU A 15 16.590 3.179 -0.870 1.00 0.00 C ATOM 202 C GLU A 15 17.017 2.550 -2.199 1.00 0.00 C ATOM 203 O GLU A 15 18.203 2.630 -2.509 1.00 0.00 O ATOM 204 CB GLU A 15 16.854 2.231 0.316 1.00 0.00 C ATOM 205 CG GLU A 15 17.776 2.856 1.371 1.00 0.00 C ATOM 206 CD GLU A 15 19.233 2.936 0.907 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.587 3.954 0.273 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.974 1.975 1.207 1.00 0.00 O ATOM 0 H GLU A 15 14.539 2.874 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 15 17.208 4.072 -0.776 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.905 1.962 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.302 1.308 -0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.420 3.858 1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.722 2.270 2.288 1.00 0.00 H new ATOM 215 N CYS A 16 16.106 1.934 -2.972 1.00 0.00 N ATOM 216 CA CYS A 16 16.449 1.261 -4.225 1.00 0.00 C ATOM 217 C CYS A 16 17.076 2.230 -5.239 1.00 0.00 C ATOM 218 O CYS A 16 16.639 3.376 -5.362 1.00 0.00 O ATOM 219 CB CYS A 16 15.215 0.578 -4.820 1.00 0.00 C ATOM 220 SG CYS A 16 14.495 -0.748 -3.816 1.00 0.00 S ATOM 0 H CYS A 16 15.113 1.892 -2.741 1.00 0.00 H new ATOM 0 HA CYS A 16 17.196 0.500 -3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.450 1.335 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.483 0.168 -5.794 1.00 0.00 H new ATOM 225 N CYS A 17 18.109 1.752 -5.953 1.00 0.00 N ATOM 226 CA CYS A 17 18.884 2.503 -6.942 1.00 0.00 C ATOM 227 C CYS A 17 18.040 2.962 -8.143 1.00 0.00 C ATOM 228 O CYS A 17 16.876 2.586 -8.293 1.00 0.00 O ATOM 229 CB CYS A 17 20.064 1.649 -7.438 1.00 0.00 C ATOM 230 SG CYS A 17 21.274 1.094 -6.207 1.00 0.00 S ATOM 0 H CYS A 17 18.436 0.792 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 17 19.247 3.401 -6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.656 0.766 -7.930 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.596 2.221 -8.198 1.00 0.00 H new ATOM 235 N SER A 18 18.657 3.785 -9.002 1.00 0.00 N ATOM 236 CA SER A 18 18.061 4.345 -10.208 1.00 0.00 C ATOM 237 C SER A 18 17.663 3.241 -11.198 1.00 0.00 C ATOM 238 O SER A 18 18.512 2.489 -11.679 1.00 0.00 O ATOM 239 CB SER A 18 19.056 5.325 -10.840 1.00 0.00 C ATOM 240 OG SER A 18 18.488 5.955 -11.969 1.00 0.00 O ATOM 0 H SER A 18 19.622 4.086 -8.864 1.00 0.00 H new ATOM 0 HA SER A 18 17.146 4.876 -9.945 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.349 6.077 -10.107 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.962 4.794 -11.131 1.00 0.00 H new ATOM 0 HG SER A 18 19.137 6.578 -12.357 1.00 0.00 H new ATOM 246 N GLY A 19 16.357 3.173 -11.488 1.00 0.00 N ATOM 247 CA GLY A 19 15.739 2.243 -12.428 1.00 0.00 C ATOM 248 C GLY A 19 15.054 1.064 -11.730 1.00 0.00 C ATOM 249 O GLY A 19 14.723 0.088 -12.401 1.00 0.00 O ATOM 0 H GLY A 19 15.676 3.795 -11.051 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.006 2.777 -13.033 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.500 1.864 -13.110 1.00 0.00 H new ATOM 253 N LEU A 20 14.844 1.165 -10.407 1.00 0.00 N ATOM 254 CA LEU A 20 14.283 0.129 -9.545 1.00 0.00 C ATOM 255 C LEU A 20 13.121 0.697 -8.720 1.00 0.00 C ATOM 256 O LEU A 20 12.944 1.912 -8.606 1.00 0.00 O ATOM 257 CB LEU A 20 15.363 -0.430 -8.599 1.00 0.00 C ATOM 258 CG LEU A 20 16.658 -0.941 -9.262 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.682 -1.306 -8.182 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.424 -2.160 -10.161 1.00 0.00 C ATOM 0 H LEU A 20 15.074 2.015 -9.892 1.00 0.00 H new ATOM 0 HA LEU A 20 13.914 -0.679 -10.177 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.629 0.350 -7.886 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.926 -1.249 -8.027 1.00 0.00 H new ATOM 0 HG LEU A 20 17.031 -0.134 -9.892 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.596 -1.667 -8.654 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.907 -0.425 -7.582 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.272 -2.087 -7.541 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.370 -2.475 -10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.010 -2.975 -9.568 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.725 -1.898 -10.955 1.00 0.00 H new ATOM 272 N THR A 21 12.341 -0.218 -8.135 1.00 0.00 N ATOM 273 CA THR A 21 11.218 0.056 -7.247 1.00 0.00 C ATOM 274 C THR A 21 10.989 -1.183 -6.378 1.00 0.00 C ATOM 275 O THR A 21 10.940 -2.301 -6.895 1.00 0.00 O ATOM 276 CB THR A 21 9.965 0.451 -8.062 1.00 0.00 C ATOM 277 OG1 THR A 21 8.950 0.887 -7.184 1.00 0.00 O ATOM 278 CG2 THR A 21 9.382 -0.656 -8.957 1.00 0.00 C ATOM 0 H THR A 21 12.487 -1.217 -8.278 1.00 0.00 H new ATOM 0 HA THR A 21 11.435 0.904 -6.597 1.00 0.00 H new ATOM 0 HB THR A 21 10.306 1.239 -8.734 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.156 1.139 -7.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.507 -0.275 -9.484 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.133 -0.971 -9.681 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.092 -1.507 -8.341 1.00 0.00 H new ATOM 286 N CYS A 22 10.877 -0.994 -5.056 1.00 0.00 N ATOM 287 CA CYS A 22 10.718 -2.113 -4.140 1.00 0.00 C ATOM 288 C CYS A 22 9.306 -2.699 -4.205 1.00 0.00 C ATOM 289 O CYS A 22 8.318 -1.976 -4.078 1.00 0.00 O ATOM 290 CB CYS A 22 11.088 -1.738 -2.707 1.00 0.00 C ATOM 291 SG CYS A 22 11.477 -3.229 -1.765 1.00 0.00 S ATOM 0 H CYS A 22 10.894 -0.079 -4.607 1.00 0.00 H new ATOM 0 HA CYS A 22 11.416 -2.885 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.944 -1.063 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.262 -1.205 -2.236 1.00 0.00 H new ATOM 296 N SER A 23 9.242 -4.025 -4.375 1.00 0.00 N ATOM 297 CA SER A 23 8.034 -4.832 -4.300 1.00 0.00 C ATOM 298 C SER A 23 7.375 -4.727 -2.918 1.00 0.00 C ATOM 299 O SER A 23 8.059 -4.574 -1.906 1.00 0.00 O ATOM 300 CB SER A 23 8.427 -6.284 -4.591 1.00 0.00 C ATOM 301 OG SER A 23 7.291 -7.112 -4.721 1.00 0.00 O ATOM 0 H SER A 23 10.072 -4.583 -4.577 1.00 0.00 H new ATOM 0 HA SER A 23 7.307 -4.473 -5.029 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.016 -6.326 -5.507 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.061 -6.658 -3.787 1.00 0.00 H new ATOM 0 HG SER A 23 7.003 -7.127 -5.658 1.00 0.00 H new ATOM 307 N ASN A 24 6.042 -4.839 -2.885 1.00 0.00 N ATOM 308 CA ASN A 24 5.281 -5.021 -1.656 1.00 0.00 C ATOM 309 C ASN A 24 5.447 -6.459 -1.141 1.00 0.00 C ATOM 310 O ASN A 24 5.777 -6.650 0.030 1.00 0.00 O ATOM 311 CB ASN A 24 3.807 -4.669 -1.909 1.00 0.00 C ATOM 312 CG ASN A 24 2.961 -4.846 -0.648 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.073 -4.061 0.292 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.115 -5.880 -0.623 1.00 0.00 N ATOM 0 H ASN A 24 5.461 -4.805 -3.723 1.00 0.00 H new ATOM 0 HA ASN A 24 5.659 -4.352 -0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.733 -3.638 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.413 -5.302 -2.704 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.531 -6.042 0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.053 -6.508 -1.425 1.00 0.00 H new ATOM 321 N LYS A 25 5.194 -7.452 -2.009 1.00 0.00 N ATOM 322 CA LYS A 25 5.178 -8.874 -1.686 1.00 0.00 C ATOM 323 C LYS A 25 6.580 -9.377 -1.319 1.00 0.00 C ATOM 324 O LYS A 25 6.786 -9.835 -0.195 1.00 0.00 O ATOM 325 CB LYS A 25 4.577 -9.647 -2.875 1.00 0.00 C ATOM 326 CG LYS A 25 4.382 -11.143 -2.575 1.00 0.00 C ATOM 327 CD LYS A 25 3.805 -11.866 -3.800 1.00 0.00 C ATOM 328 CE LYS A 25 3.614 -13.364 -3.543 1.00 0.00 C ATOM 329 NZ LYS A 25 4.899 -14.071 -3.400 1.00 0.00 N ATOM 0 H LYS A 25 4.988 -7.271 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 25 4.555 -9.043 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.616 -9.206 -3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.229 -9.537 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.336 -11.591 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.712 -11.265 -1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.848 -11.419 -4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.471 -11.726 -4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.022 -13.503 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.049 -13.803 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.726 -15.094 -3.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.496 -13.877 -4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.383 -13.741 -2.540 1.00 0.00 H new ATOM 343 N HIS A 26 7.522 -9.311 -2.272 1.00 0.00 N ATOM 344 CA HIS A 26 8.878 -9.838 -2.141 1.00 0.00 C ATOM 345 C HIS A 26 9.750 -8.986 -1.208 1.00 0.00 C ATOM 346 O HIS A 26 10.717 -9.505 -0.650 1.00 0.00 O ATOM 347 CB HIS A 26 9.520 -9.942 -3.532 1.00 0.00 C ATOM 348 CG HIS A 26 8.761 -10.850 -4.469 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.649 -10.516 -5.209 1.00 0.00 N ATOM 350 CD2 HIS A 26 9.024 -12.171 -4.714 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.261 -11.613 -5.881 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.068 -12.653 -5.613 1.00 0.00 N ATOM 0 H HIS A 26 7.351 -8.876 -3.179 1.00 0.00 H new ATOM 0 HA HIS A 26 8.811 -10.827 -1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.583 -8.947 -3.972 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.541 -10.309 -3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.833 -12.744 -4.285 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.413 -11.653 -6.548 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.998 -13.599 -5.988 1.00 0.00 H new ATOM 360 N LYS A 27 9.407 -7.696 -1.054 1.00 0.00 N ATOM 361 CA LYS A 27 10.154 -6.679 -0.322 1.00 0.00 C ATOM 362 C LYS A 27 11.642 -6.672 -0.706 1.00 0.00 C ATOM 363 O LYS A 27 12.526 -6.717 0.151 1.00 0.00 O ATOM 364 CB LYS A 27 9.848 -6.787 1.186 1.00 0.00 C ATOM 365 CG LYS A 27 10.184 -5.521 2.001 1.00 0.00 C ATOM 366 CD LYS A 27 9.433 -4.247 1.582 1.00 0.00 C ATOM 367 CE LYS A 27 7.913 -4.392 1.677 1.00 0.00 C ATOM 368 NZ LYS A 27 7.232 -3.152 1.270 1.00 0.00 N ATOM 0 H LYS A 27 8.551 -7.322 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 27 9.818 -5.685 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.790 -7.015 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.407 -7.627 1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.971 -5.719 3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.255 -5.333 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.754 -3.418 2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.705 -3.991 0.558 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.584 -5.215 1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.633 -4.645 2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.203 -3.281 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.530 -2.373 1.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.482 -2.926 0.286 1.00 0.00 H new ATOM 382 N TRP A 28 11.895 -6.590 -2.021 1.00 0.00 N ATOM 383 CA TRP A 28 13.210 -6.347 -2.598 1.00 0.00 C ATOM 384 C TRP A 28 13.098 -5.446 -3.833 1.00 0.00 C ATOM 385 O TRP A 28 12.030 -5.316 -4.433 1.00 0.00 O ATOM 386 CB TRP A 28 13.944 -7.672 -2.871 1.00 0.00 C ATOM 387 CG TRP A 28 13.531 -8.561 -4.014 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.463 -8.432 -4.836 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.223 -9.758 -4.485 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.453 -9.439 -5.773 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.523 -10.290 -5.609 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.390 -10.439 -4.075 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.960 -11.436 -6.292 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.839 -11.587 -4.754 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.127 -12.086 -5.860 1.00 0.00 C ATOM 0 H TRP A 28 11.165 -6.695 -2.725 1.00 0.00 H new ATOM 0 HA TRP A 28 13.823 -5.806 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.997 -7.431 -3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.877 -8.268 -1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.723 -7.649 -4.766 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.743 -9.542 -6.498 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.948 -10.073 -3.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.406 -11.813 -7.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.737 -12.089 -4.424 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.478 -12.968 -6.376 1.00 0.00 H new ATOM 406 N CYS A 29 14.212 -4.804 -4.198 1.00 0.00 N ATOM 407 CA CYS A 29 14.294 -3.918 -5.351 1.00 0.00 C ATOM 408 C CYS A 29 14.139 -4.727 -6.641 1.00 0.00 C ATOM 409 O CYS A 29 14.779 -5.764 -6.807 1.00 0.00 O ATOM 410 CB CYS A 29 15.625 -3.169 -5.318 1.00 0.00 C ATOM 411 SG CYS A 29 15.916 -2.212 -3.806 1.00 0.00 S ATOM 0 H CYS A 29 15.092 -4.890 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 29 13.487 -3.187 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.435 -3.889 -5.438 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.668 -2.494 -6.173 1.00 0.00 H new ATOM 416 N LYS A 30 13.261 -4.260 -7.538 1.00 0.00 N ATOM 417 CA LYS A 30 12.999 -4.887 -8.829 1.00 0.00 C ATOM 418 C LYS A 30 12.753 -3.836 -9.912 1.00 0.00 C ATOM 419 O LYS A 30 12.237 -2.755 -9.638 1.00 0.00 O ATOM 420 CB LYS A 30 11.871 -5.925 -8.736 1.00 0.00 C ATOM 421 CG LYS A 30 10.553 -5.404 -8.145 1.00 0.00 C ATOM 422 CD LYS A 30 9.412 -6.422 -8.285 1.00 0.00 C ATOM 423 CE LYS A 30 9.750 -7.780 -7.657 1.00 0.00 C ATOM 424 NZ LYS A 30 8.602 -8.698 -7.719 1.00 0.00 N ATOM 0 H LYS A 30 12.705 -3.420 -7.379 1.00 0.00 H new ATOM 0 HA LYS A 30 13.892 -5.437 -9.125 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.674 -6.315 -9.735 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.217 -6.762 -8.129 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.698 -5.166 -7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.274 -4.477 -8.645 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.514 -6.022 -7.814 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.183 -6.562 -9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.600 -8.222 -8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.050 -7.638 -6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.488 -9.174 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.739 -8.161 -7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.766 -9.409 -8.460 1.00 0.00 H new ATOM 438 N VAL A 31 13.170 -4.170 -11.140 1.00 0.00 N ATOM 439 CA VAL A 31 13.314 -3.249 -12.262 1.00 0.00 C ATOM 440 C VAL A 31 11.976 -2.601 -12.639 1.00 0.00 C ATOM 441 O VAL A 31 11.075 -3.267 -13.151 1.00 0.00 O ATOM 442 CB VAL A 31 13.976 -3.970 -13.460 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.179 -3.008 -14.640 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.351 -4.555 -13.095 1.00 0.00 C ATOM 0 H VAL A 31 13.425 -5.127 -11.383 1.00 0.00 H new ATOM 0 HA VAL A 31 13.970 -2.433 -11.959 1.00 0.00 H new ATOM 0 HB VAL A 31 13.298 -4.777 -13.736 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.646 -3.541 -15.468 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.214 -2.615 -14.960 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.822 -2.184 -14.331 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.778 -5.052 -13.966 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.014 -3.752 -12.774 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.236 -5.277 -12.286 1.00 0.00 H new ATOM 454 N LEU A 32 11.886 -1.283 -12.404 1.00 0.00 N ATOM 455 CA LEU A 32 10.837 -0.418 -12.929 1.00 0.00 C ATOM 456 C LEU A 32 11.044 -0.211 -14.431 1.00 0.00 C ATOM 457 O LEU A 32 10.165 -0.528 -15.232 1.00 0.00 O ATOM 458 CB LEU A 32 10.831 0.918 -12.161 1.00 0.00 C ATOM 459 CG LEU A 32 9.768 1.932 -12.639 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.331 1.412 -12.475 1.00 0.00 C ATOM 461 CD2 LEU A 32 9.932 3.245 -11.860 1.00 0.00 C ATOM 0 H LEU A 32 12.563 -0.783 -11.827 1.00 0.00 H new ATOM 0 HA LEU A 32 9.863 -0.886 -12.788 1.00 0.00 H new ATOM 0 HB2 LEU A 32 10.668 0.713 -11.103 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.816 1.376 -12.249 1.00 0.00 H new ATOM 0 HG LEU A 32 9.930 2.093 -13.705 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.628 2.167 -12.827 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.206 0.500 -13.058 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.139 1.200 -11.423 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.183 3.963 -12.195 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.801 3.055 -10.795 1.00 0.00 H new ATOM 0 HD23 LEU A 32 10.928 3.651 -12.037 1.00 0.00 H new