USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 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 110:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.03 X(o=-0.32,f=-0.55) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -172:sc= -0.293 (180deg=-0.547) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00784) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0903) 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= -0.0113 X(o=-0.011,f=-0.011) USER MOD Single : A 18 SER OG : rot 29:sc= 0.163 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.331 4.763 0.230 1.00 0.00 N ATOM 2 CA GLU A 1 24.437 3.688 -0.772 1.00 0.00 C ATOM 3 C GLU A 1 23.056 3.109 -1.078 1.00 0.00 C ATOM 4 O GLU A 1 22.412 2.523 -0.206 1.00 0.00 O ATOM 5 CB GLU A 1 25.431 2.610 -0.310 1.00 0.00 C ATOM 6 CG GLU A 1 25.642 1.494 -1.347 1.00 0.00 C ATOM 7 CD GLU A 1 26.109 2.031 -2.702 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.282 2.457 -2.773 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.287 2.004 -3.644 1.00 0.00 O ATOM 0 H1 GLU A 1 25.277 5.147 0.428 1.00 0.00 H new ATOM 0 H2 GLU A 1 23.720 5.520 -0.137 1.00 0.00 H new ATOM 0 H3 GLU A 1 23.922 4.381 1.107 1.00 0.00 H new ATOM 0 HA GLU A 1 24.828 4.105 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 1 26.390 3.080 -0.091 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.072 2.169 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.378 0.785 -0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.710 0.945 -1.480 1.00 0.00 H new ATOM 18 N CYS A 2 22.621 3.283 -2.334 1.00 0.00 N ATOM 19 CA CYS A 2 21.364 2.755 -2.847 1.00 0.00 C ATOM 20 C CYS A 2 21.389 1.222 -2.917 1.00 0.00 C ATOM 21 O CYS A 2 22.439 0.616 -3.140 1.00 0.00 O ATOM 22 CB CYS A 2 21.060 3.389 -4.211 1.00 0.00 C ATOM 23 SG CYS A 2 22.133 2.909 -5.590 1.00 0.00 S ATOM 0 H CYS A 2 23.150 3.807 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 2 20.560 3.018 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.032 3.144 -4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.111 4.472 -4.101 1.00 0.00 H new ATOM 28 N LYS A 3 20.216 0.609 -2.716 1.00 0.00 N ATOM 29 CA LYS A 3 20.037 -0.838 -2.725 1.00 0.00 C ATOM 30 C LYS A 3 19.917 -1.339 -4.167 1.00 0.00 C ATOM 31 O LYS A 3 19.016 -0.930 -4.898 1.00 0.00 O ATOM 32 CB LYS A 3 18.796 -1.207 -1.893 1.00 0.00 C ATOM 33 CG LYS A 3 19.003 -1.091 -0.371 1.00 0.00 C ATOM 34 CD LYS A 3 19.582 -2.339 0.313 1.00 0.00 C ATOM 35 CE LYS A 3 21.021 -2.656 -0.102 1.00 0.00 C ATOM 36 NZ LYS A 3 21.571 -3.779 0.673 1.00 0.00 N ATOM 0 H LYS A 3 19.351 1.120 -2.540 1.00 0.00 H new ATOM 0 HA LYS A 3 20.904 -1.322 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.969 -0.560 -2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.502 -2.229 -2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.667 -0.249 -0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.045 -0.856 0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.547 -2.200 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.949 -3.196 0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.049 -2.897 -1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.645 -1.774 0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.535 -3.989 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.598 -3.525 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.970 -4.618 0.543 1.00 0.00 H new ATOM 50 N GLY A 4 20.833 -2.233 -4.568 1.00 0.00 N ATOM 51 CA GLY A 4 20.873 -2.819 -5.899 1.00 0.00 C ATOM 52 C GLY A 4 19.719 -3.793 -6.147 1.00 0.00 C ATOM 53 O GLY A 4 18.894 -4.044 -5.269 1.00 0.00 O ATOM 0 H GLY A 4 21.578 -2.570 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.839 -2.024 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.820 -3.341 -6.034 1.00 0.00 H new ATOM 57 N PHE A 5 19.670 -4.331 -7.370 1.00 0.00 N ATOM 58 CA PHE A 5 18.658 -5.234 -7.862 1.00 0.00 C ATOM 59 C PHE A 5 18.667 -6.551 -7.077 1.00 0.00 C ATOM 60 O PHE A 5 19.655 -7.286 -7.093 1.00 0.00 O ATOM 61 CB PHE A 5 18.968 -5.430 -9.352 1.00 0.00 C ATOM 62 CG PHE A 5 18.030 -6.336 -10.113 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.653 -6.365 -9.819 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.558 -7.162 -11.122 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.811 -7.240 -10.517 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.712 -8.028 -11.829 1.00 0.00 C ATOM 67 CZ PHE A 5 16.346 -8.064 -11.516 1.00 0.00 C ATOM 0 H PHE A 5 20.381 -4.128 -8.072 1.00 0.00 H new ATOM 0 HA PHE A 5 17.652 -4.835 -7.731 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.967 -4.452 -9.834 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.978 -5.829 -9.442 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.248 -5.715 -9.058 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.613 -7.129 -11.351 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.757 -7.279 -10.287 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.109 -8.662 -12.608 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.695 -8.738 -12.054 1.00 0.00 H new ATOM 77 N GLY A 6 17.552 -6.822 -6.386 1.00 0.00 N ATOM 78 CA GLY A 6 17.324 -8.019 -5.584 1.00 0.00 C ATOM 79 C GLY A 6 17.586 -7.821 -4.085 1.00 0.00 C ATOM 80 O GLY A 6 17.275 -8.721 -3.307 1.00 0.00 O ATOM 0 H GLY A 6 16.756 -6.185 -6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.294 -8.347 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.966 -8.819 -5.953 1.00 0.00 H new ATOM 84 N LYS A 7 18.158 -6.675 -3.680 1.00 0.00 N ATOM 85 CA LYS A 7 18.476 -6.362 -2.290 1.00 0.00 C ATOM 86 C LYS A 7 17.214 -5.919 -1.543 1.00 0.00 C ATOM 87 O LYS A 7 16.459 -5.083 -2.040 1.00 0.00 O ATOM 88 CB LYS A 7 19.535 -5.250 -2.219 1.00 0.00 C ATOM 89 CG LYS A 7 20.863 -5.542 -2.936 1.00 0.00 C ATOM 90 CD LYS A 7 21.615 -6.745 -2.347 1.00 0.00 C ATOM 91 CE LYS A 7 22.960 -6.967 -3.047 1.00 0.00 C ATOM 92 NZ LYS A 7 23.920 -5.885 -2.767 1.00 0.00 N ATOM 0 H LYS A 7 18.415 -5.930 -4.328 1.00 0.00 H new ATOM 0 HA LYS A 7 18.873 -7.261 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.108 -4.341 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.748 -5.044 -1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.666 -5.726 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.501 -4.660 -2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.781 -6.585 -1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 7 21.002 -7.641 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.383 -7.918 -2.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 22.800 -7.039 -4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.857 -6.150 -3.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 23.602 -5.010 -3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.979 -5.730 -1.740 1.00 0.00 H new ATOM 106 N SER A 8 17.011 -6.481 -0.341 1.00 0.00 N ATOM 107 CA SER A 8 15.884 -6.184 0.536 1.00 0.00 C ATOM 108 C SER A 8 15.901 -4.708 0.952 1.00 0.00 C ATOM 109 O SER A 8 16.861 -4.238 1.565 1.00 0.00 O ATOM 110 CB SER A 8 15.927 -7.115 1.752 1.00 0.00 C ATOM 111 OG SER A 8 14.789 -6.912 2.564 1.00 0.00 O ATOM 0 H SER A 8 17.649 -7.173 0.052 1.00 0.00 H new ATOM 0 HA SER A 8 14.950 -6.358 0.002 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.967 -8.153 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.832 -6.929 2.330 1.00 0.00 H new ATOM 0 HG SER A 8 14.827 -7.514 3.337 1.00 0.00 H new ATOM 117 N CYS A 9 14.837 -3.988 0.575 1.00 0.00 N ATOM 118 CA CYS A 9 14.725 -2.539 0.709 1.00 0.00 C ATOM 119 C CYS A 9 14.255 -2.097 2.102 1.00 0.00 C ATOM 120 O CYS A 9 13.828 -2.905 2.930 1.00 0.00 O ATOM 121 CB CYS A 9 13.734 -2.027 -0.344 1.00 0.00 C ATOM 122 SG CYS A 9 12.005 -2.452 0.009 1.00 0.00 S ATOM 0 H CYS A 9 14.010 -4.414 0.157 1.00 0.00 H new ATOM 0 HA CYS A 9 15.719 -2.117 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.824 -0.943 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.008 -2.436 -1.316 1.00 0.00 H new ATOM 127 N VAL A 10 14.267 -0.772 2.294 1.00 0.00 N ATOM 128 CA VAL A 10 13.445 -0.059 3.265 1.00 0.00 C ATOM 129 C VAL A 10 11.996 -0.088 2.749 1.00 0.00 C ATOM 130 O VAL A 10 11.795 0.256 1.583 1.00 0.00 O ATOM 131 CB VAL A 10 13.947 1.398 3.384 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.941 2.326 4.091 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.275 1.435 4.151 1.00 0.00 C ATOM 0 H VAL A 10 14.872 -0.151 1.757 1.00 0.00 H new ATOM 0 HA VAL A 10 13.502 -0.522 4.250 1.00 0.00 H new ATOM 0 HB VAL A 10 14.077 1.763 2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.351 3.335 4.144 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.006 2.343 3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.753 1.958 5.100 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.621 2.466 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.130 1.023 5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.019 0.842 3.619 1.00 0.00 H new ATOM 143 N PRO A 11 10.996 -0.456 3.580 1.00 0.00 N ATOM 144 CA PRO A 11 9.585 -0.452 3.205 1.00 0.00 C ATOM 145 C PRO A 11 9.066 0.986 3.049 1.00 0.00 C ATOM 146 O PRO A 11 8.527 1.589 3.978 1.00 0.00 O ATOM 147 CB PRO A 11 8.865 -1.247 4.299 1.00 0.00 C ATOM 148 CG PRO A 11 9.738 -1.025 5.532 1.00 0.00 C ATOM 149 CD PRO A 11 11.147 -0.933 4.948 1.00 0.00 C ATOM 0 HA PRO A 11 9.408 -0.914 2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.849 -0.885 4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.791 -2.304 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.462 -0.114 6.063 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.649 -1.847 6.242 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.765 -0.250 5.531 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.640 -1.905 4.968 1.00 0.00 H new ATOM 157 N GLY A 12 9.251 1.515 1.835 1.00 0.00 N ATOM 158 CA GLY A 12 8.856 2.851 1.415 1.00 0.00 C ATOM 159 C GLY A 12 9.562 3.320 0.135 1.00 0.00 C ATOM 160 O GLY A 12 9.461 4.505 -0.183 1.00 0.00 O ATOM 0 H GLY A 12 9.704 0.991 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.778 2.870 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.071 3.555 2.219 1.00 0.00 H new ATOM 164 N LYS A 13 10.254 2.420 -0.594 1.00 0.00 N ATOM 165 CA LYS A 13 11.016 2.687 -1.814 1.00 0.00 C ATOM 166 C LYS A 13 12.059 3.799 -1.609 1.00 0.00 C ATOM 167 O LYS A 13 12.355 4.563 -2.530 1.00 0.00 O ATOM 168 CB LYS A 13 10.055 2.962 -2.992 1.00 0.00 C ATOM 169 CG LYS A 13 9.050 1.829 -3.252 1.00 0.00 C ATOM 170 CD LYS A 13 8.046 2.236 -4.336 1.00 0.00 C ATOM 171 CE LYS A 13 7.129 1.059 -4.670 1.00 0.00 C ATOM 172 NZ LYS A 13 6.131 1.423 -5.689 1.00 0.00 N ATOM 0 H LYS A 13 10.293 1.437 -0.326 1.00 0.00 H new ATOM 0 HA LYS A 13 11.592 1.797 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.506 3.883 -2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.642 3.129 -3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.581 0.928 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.520 1.587 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.453 3.084 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.577 2.559 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.727 0.221 -5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.621 0.724 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.526 0.602 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.545 2.206 -5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.616 1.719 -6.560 1.00 0.00 H new ATOM 186 N ASN A 14 12.608 3.882 -0.388 1.00 0.00 N ATOM 187 CA ASN A 14 13.507 4.944 0.042 1.00 0.00 C ATOM 188 C ASN A 14 14.946 4.739 -0.456 1.00 0.00 C ATOM 189 O ASN A 14 15.708 5.707 -0.486 1.00 0.00 O ATOM 190 CB ASN A 14 13.449 5.061 1.576 1.00 0.00 C ATOM 191 CG ASN A 14 14.194 6.287 2.106 1.00 0.00 C ATOM 192 OD1 ASN A 14 13.849 7.420 1.774 1.00 0.00 O ATOM 193 ND2 ASN A 14 15.215 6.065 2.939 1.00 0.00 N ATOM 0 H ASN A 14 12.429 3.191 0.341 1.00 0.00 H new ATOM 0 HA ASN A 14 13.172 5.879 -0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.407 5.110 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.876 4.162 2.021 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.739 6.851 3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.470 5.110 3.190 1.00 0.00 H new ATOM 200 N GLU A 15 15.321 3.502 -0.827 1.00 0.00 N ATOM 201 CA GLU A 15 16.714 3.112 -1.042 1.00 0.00 C ATOM 202 C GLU A 15 17.026 2.678 -2.472 1.00 0.00 C ATOM 203 O GLU A 15 18.125 2.981 -2.927 1.00 0.00 O ATOM 204 CB GLU A 15 17.119 2.010 -0.053 1.00 0.00 C ATOM 205 CG GLU A 15 17.231 2.504 1.395 1.00 0.00 C ATOM 206 CD GLU A 15 18.319 3.566 1.565 1.00 0.00 C ATOM 207 OE1 GLU A 15 17.944 4.743 1.764 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.508 3.186 1.489 1.00 0.00 O ATOM 0 H GLU A 15 14.657 2.744 -0.986 1.00 0.00 H new ATOM 0 HA GLU A 15 17.305 4.010 -0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.387 1.204 -0.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.076 1.589 -0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.272 2.916 1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.446 1.659 2.049 1.00 0.00 H new ATOM 215 N CYS A 16 16.125 1.951 -3.156 1.00 0.00 N ATOM 216 CA CYS A 16 16.433 1.271 -4.416 1.00 0.00 C ATOM 217 C CYS A 16 17.005 2.228 -5.476 1.00 0.00 C ATOM 218 O CYS A 16 16.490 3.333 -5.653 1.00 0.00 O ATOM 219 CB CYS A 16 15.195 0.543 -4.946 1.00 0.00 C ATOM 220 SG CYS A 16 14.522 -0.763 -3.883 1.00 0.00 S ATOM 0 H CYS A 16 15.162 1.821 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 16 17.211 0.537 -4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.412 1.281 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.442 0.105 -5.913 1.00 0.00 H new ATOM 225 N CYS A 17 18.087 1.795 -6.148 1.00 0.00 N ATOM 226 CA CYS A 17 18.867 2.577 -7.113 1.00 0.00 C ATOM 227 C CYS A 17 18.049 3.003 -8.345 1.00 0.00 C ATOM 228 O CYS A 17 16.886 2.631 -8.505 1.00 0.00 O ATOM 229 CB CYS A 17 20.102 1.776 -7.570 1.00 0.00 C ATOM 230 SG CYS A 17 21.265 1.205 -6.301 1.00 0.00 S ATOM 0 H CYS A 17 18.454 0.851 -6.025 1.00 0.00 H new ATOM 0 HA CYS A 17 19.174 3.487 -6.598 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.749 0.902 -8.117 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.656 2.392 -8.278 1.00 0.00 H new ATOM 235 N SER A 18 18.684 3.795 -9.222 1.00 0.00 N ATOM 236 CA SER A 18 18.118 4.269 -10.480 1.00 0.00 C ATOM 237 C SER A 18 17.769 3.098 -11.411 1.00 0.00 C ATOM 238 O SER A 18 18.645 2.359 -11.862 1.00 0.00 O ATOM 239 CB SER A 18 19.073 5.274 -11.141 1.00 0.00 C ATOM 240 OG SER A 18 20.357 4.730 -11.380 1.00 0.00 O ATOM 0 H SER A 18 19.634 4.130 -9.064 1.00 0.00 H new ATOM 0 HA SER A 18 17.182 4.787 -10.272 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.644 5.610 -12.085 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.168 6.153 -10.503 1.00 0.00 H new ATOM 0 HG SER A 18 20.281 3.763 -11.522 1.00 0.00 H new ATOM 246 N GLY A 19 16.464 2.943 -11.671 1.00 0.00 N ATOM 247 CA GLY A 19 15.882 1.906 -12.515 1.00 0.00 C ATOM 248 C GLY A 19 15.369 0.718 -11.698 1.00 0.00 C ATOM 249 O GLY A 19 15.308 -0.391 -12.226 1.00 0.00 O ATOM 0 H GLY A 19 15.759 3.567 -11.279 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.061 2.329 -13.094 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.629 1.559 -13.229 1.00 0.00 H new ATOM 253 N LEU A 20 14.998 0.959 -10.430 1.00 0.00 N ATOM 254 CA LEU A 20 14.467 -0.024 -9.490 1.00 0.00 C ATOM 255 C LEU A 20 13.343 0.605 -8.659 1.00 0.00 C ATOM 256 O LEU A 20 13.250 1.826 -8.518 1.00 0.00 O ATOM 257 CB LEU A 20 15.568 -0.534 -8.544 1.00 0.00 C ATOM 258 CG LEU A 20 16.739 -1.280 -9.208 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.884 -1.435 -8.202 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.321 -2.665 -9.717 1.00 0.00 C ATOM 0 H LEU A 20 15.066 1.890 -10.020 1.00 0.00 H new ATOM 0 HA LEU A 20 14.080 -0.866 -10.064 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.971 0.318 -7.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.110 -1.198 -7.811 1.00 0.00 H new ATOM 0 HG LEU A 20 17.063 -0.691 -10.066 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.713 -1.963 -8.673 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.219 -0.450 -7.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.536 -2.002 -7.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.177 -3.157 -10.178 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.963 -3.267 -8.882 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.525 -2.557 -10.453 1.00 0.00 H new ATOM 272 N THR A 21 12.496 -0.269 -8.105 1.00 0.00 N ATOM 273 CA THR A 21 11.346 0.065 -7.276 1.00 0.00 C ATOM 274 C THR A 21 11.012 -1.155 -6.414 1.00 0.00 C ATOM 275 O THR A 21 10.937 -2.275 -6.924 1.00 0.00 O ATOM 276 CB THR A 21 10.161 0.518 -8.158 1.00 0.00 C ATOM 277 OG1 THR A 21 9.106 0.956 -7.332 1.00 0.00 O ATOM 278 CG2 THR A 21 9.608 -0.545 -9.121 1.00 0.00 C ATOM 0 H THR A 21 12.604 -1.275 -8.232 1.00 0.00 H new ATOM 0 HA THR A 21 11.570 0.903 -6.616 1.00 0.00 H new ATOM 0 HB THR A 21 10.564 1.314 -8.784 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.353 1.246 -7.889 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.780 -0.124 -9.692 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.396 -0.862 -9.804 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.255 -1.404 -8.551 1.00 0.00 H new ATOM 286 N CYS A 22 10.850 -0.947 -5.100 1.00 0.00 N ATOM 287 CA CYS A 22 10.663 -2.050 -4.175 1.00 0.00 C ATOM 288 C CYS A 22 9.252 -2.639 -4.262 1.00 0.00 C ATOM 289 O CYS A 22 8.261 -1.933 -4.078 1.00 0.00 O ATOM 290 CB CYS A 22 11.002 -1.650 -2.742 1.00 0.00 C ATOM 291 SG CYS A 22 11.277 -3.133 -1.746 1.00 0.00 S ATOM 0 H CYS A 22 10.846 -0.025 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 22 11.362 -2.831 -4.475 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.893 -1.022 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.190 -1.060 -2.317 1.00 0.00 H new ATOM 296 N SER A 23 9.197 -3.954 -4.512 1.00 0.00 N ATOM 297 CA SER A 23 7.999 -4.780 -4.494 1.00 0.00 C ATOM 298 C SER A 23 7.286 -4.722 -3.137 1.00 0.00 C ATOM 299 O SER A 23 7.923 -4.572 -2.095 1.00 0.00 O ATOM 300 CB SER A 23 8.424 -6.218 -4.804 1.00 0.00 C ATOM 301 OG SER A 23 7.309 -7.072 -4.954 1.00 0.00 O ATOM 0 H SER A 23 10.033 -4.490 -4.743 1.00 0.00 H new ATOM 0 HA SER A 23 7.293 -4.410 -5.237 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.019 -6.233 -5.717 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.062 -6.590 -4.002 1.00 0.00 H new ATOM 0 HG SER A 23 7.222 -7.335 -5.894 1.00 0.00 H new ATOM 307 N ASN A 24 5.957 -4.874 -3.164 1.00 0.00 N ATOM 308 CA ASN A 24 5.140 -5.082 -1.975 1.00 0.00 C ATOM 309 C ASN A 24 5.295 -6.521 -1.462 1.00 0.00 C ATOM 310 O ASN A 24 5.495 -6.719 -0.264 1.00 0.00 O ATOM 311 CB ASN A 24 3.672 -4.756 -2.294 1.00 0.00 C ATOM 312 CG ASN A 24 3.485 -3.293 -2.700 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.255 -2.995 -3.871 1.00 0.00 O ATOM 314 ND2 ASN A 24 3.589 -2.374 -1.734 1.00 0.00 N ATOM 0 H ASN A 24 5.416 -4.855 -4.028 1.00 0.00 H new ATOM 0 HA ASN A 24 5.477 -4.413 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.324 -5.403 -3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.055 -4.972 -1.422 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.477 -1.385 -1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.781 -2.662 -0.774 1.00 0.00 H new ATOM 321 N LYS A 25 5.181 -7.510 -2.365 1.00 0.00 N ATOM 322 CA LYS A 25 5.163 -8.938 -2.060 1.00 0.00 C ATOM 323 C LYS A 25 6.542 -9.405 -1.579 1.00 0.00 C ATOM 324 O LYS A 25 6.690 -9.755 -0.409 1.00 0.00 O ATOM 325 CB LYS A 25 4.707 -9.741 -3.296 1.00 0.00 C ATOM 326 CG LYS A 25 3.189 -9.745 -3.553 1.00 0.00 C ATOM 327 CD LYS A 25 2.588 -8.371 -3.878 1.00 0.00 C ATOM 328 CE LYS A 25 1.135 -8.522 -4.328 1.00 0.00 C ATOM 329 NZ LYS A 25 0.532 -7.215 -4.639 1.00 0.00 N ATOM 0 H LYS A 25 5.096 -7.322 -3.364 1.00 0.00 H new ATOM 0 HA LYS A 25 4.450 -9.115 -1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.207 -9.337 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.043 -10.772 -3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.976 -10.424 -4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.687 -10.147 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.639 -7.727 -3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.171 -7.888 -4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.089 -9.164 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.559 -9.013 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.454 -7.351 -4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.555 -6.612 -3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.069 -6.758 -5.404 1.00 0.00 H new ATOM 343 N HIS A 26 7.534 -9.419 -2.484 1.00 0.00 N ATOM 344 CA HIS A 26 8.899 -9.873 -2.224 1.00 0.00 C ATOM 345 C HIS A 26 9.630 -8.995 -1.201 1.00 0.00 C ATOM 346 O HIS A 26 10.509 -9.493 -0.498 1.00 0.00 O ATOM 347 CB HIS A 26 9.694 -9.899 -3.536 1.00 0.00 C ATOM 348 CG HIS A 26 9.178 -10.887 -4.551 1.00 0.00 C ATOM 349 ND1 HIS A 26 9.692 -12.139 -4.799 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.129 -10.705 -5.414 1.00 0.00 C ATOM 351 CE1 HIS A 26 8.963 -12.691 -5.785 1.00 0.00 C ATOM 352 NE2 HIS A 26 7.995 -11.855 -6.196 1.00 0.00 N ATOM 0 H HIS A 26 7.398 -9.104 -3.445 1.00 0.00 H new ATOM 0 HA HIS A 26 8.828 -10.875 -1.801 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.680 -8.902 -3.976 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.735 -10.134 -3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.511 -9.822 -5.479 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.133 -13.676 -6.193 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.305 -12.025 -6.928 1.00 0.00 H new ATOM 360 N LYS A 27 9.281 -7.700 -1.145 1.00 0.00 N ATOM 361 CA LYS A 27 9.966 -6.656 -0.393 1.00 0.00 C ATOM 362 C LYS A 27 11.471 -6.633 -0.697 1.00 0.00 C ATOM 363 O LYS A 27 12.311 -6.659 0.203 1.00 0.00 O ATOM 364 CB LYS A 27 9.579 -6.732 1.099 1.00 0.00 C ATOM 365 CG LYS A 27 9.854 -5.442 1.896 1.00 0.00 C ATOM 366 CD LYS A 27 9.111 -4.190 1.398 1.00 0.00 C ATOM 367 CE LYS A 27 7.591 -4.363 1.397 1.00 0.00 C ATOM 368 NZ LYS A 27 6.915 -3.140 0.932 1.00 0.00 N ATOM 0 H LYS A 27 8.471 -7.343 -1.652 1.00 0.00 H new ATOM 0 HA LYS A 27 9.627 -5.674 -0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.518 -6.972 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.125 -7.554 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.584 -5.614 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.925 -5.242 1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.375 -3.342 2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.446 -3.952 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.318 -5.199 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.250 -4.610 2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.886 -3.287 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.158 -2.348 1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.224 -2.919 -0.036 1.00 0.00 H new ATOM 382 N TRP A 28 11.787 -6.553 -1.998 1.00 0.00 N ATOM 383 CA TRP A 28 13.111 -6.242 -2.515 1.00 0.00 C ATOM 384 C TRP A 28 13.014 -5.362 -3.760 1.00 0.00 C ATOM 385 O TRP A 28 11.946 -5.205 -4.352 1.00 0.00 O ATOM 386 CB TRP A 28 13.935 -7.514 -2.762 1.00 0.00 C ATOM 387 CG TRP A 28 13.481 -8.540 -3.766 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.681 -8.375 -4.847 1.00 0.00 C ATOM 389 CD2 TRP A 28 13.869 -9.944 -3.799 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.535 -9.568 -5.519 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.242 -10.581 -4.909 1.00 0.00 C ATOM 392 CE3 TRP A 28 14.708 -10.737 -2.990 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.416 -11.945 -5.188 1.00 0.00 C ATOM 394 CZ3 TRP A 28 14.895 -12.105 -3.260 1.00 0.00 C ATOM 395 CH2 TRP A 28 14.247 -12.711 -4.353 1.00 0.00 C ATOM 0 H TRP A 28 11.100 -6.709 -2.736 1.00 0.00 H new ATOM 0 HA TRP A 28 13.646 -5.672 -1.756 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.935 -7.196 -3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 28 14.033 -8.024 -1.804 1.00 0.00 H new ATOM 0 HD1 TRP A 28 12.223 -7.442 -5.140 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.974 -9.687 -6.362 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.215 -10.287 -2.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 12.919 -12.399 -6.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 15.540 -12.694 -2.625 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.388 -13.764 -4.550 1.00 0.00 H new ATOM 406 N CYS A 29 14.157 -4.790 -4.147 1.00 0.00 N ATOM 407 CA CYS A 29 14.289 -3.951 -5.327 1.00 0.00 C ATOM 408 C CYS A 29 14.127 -4.804 -6.590 1.00 0.00 C ATOM 409 O CYS A 29 14.766 -5.847 -6.723 1.00 0.00 O ATOM 410 CB CYS A 29 15.652 -3.259 -5.296 1.00 0.00 C ATOM 411 SG CYS A 29 15.964 -2.209 -3.846 1.00 0.00 S ATOM 0 H CYS A 29 15.031 -4.903 -3.634 1.00 0.00 H new ATOM 0 HA CYS A 29 13.510 -3.188 -5.336 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.429 -4.022 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.750 -2.648 -6.193 1.00 0.00 H new ATOM 416 N LYS A 30 13.256 -4.359 -7.504 1.00 0.00 N ATOM 417 CA LYS A 30 13.049 -4.969 -8.816 1.00 0.00 C ATOM 418 C LYS A 30 12.790 -3.898 -9.879 1.00 0.00 C ATOM 419 O LYS A 30 12.338 -2.800 -9.566 1.00 0.00 O ATOM 420 CB LYS A 30 11.943 -6.036 -8.785 1.00 0.00 C ATOM 421 CG LYS A 30 10.611 -5.571 -8.175 1.00 0.00 C ATOM 422 CD LYS A 30 9.431 -6.478 -8.565 1.00 0.00 C ATOM 423 CE LYS A 30 9.675 -7.982 -8.373 1.00 0.00 C ATOM 424 NZ LYS A 30 9.916 -8.341 -6.967 1.00 0.00 N ATOM 0 H LYS A 30 12.663 -3.545 -7.344 1.00 0.00 H new ATOM 0 HA LYS A 30 13.967 -5.488 -9.091 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.760 -6.378 -9.804 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.304 -6.896 -8.220 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.702 -5.547 -7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.403 -4.552 -8.500 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.560 -6.189 -7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.183 -6.296 -9.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.813 -8.536 -8.743 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.532 -8.287 -8.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.208 -9.338 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.668 -7.737 -6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.043 -8.203 -6.419 1.00 0.00 H new ATOM 438 N VAL A 31 13.116 -4.234 -11.134 1.00 0.00 N ATOM 439 CA VAL A 31 13.267 -3.297 -12.245 1.00 0.00 C ATOM 440 C VAL A 31 11.995 -2.469 -12.478 1.00 0.00 C ATOM 441 O VAL A 31 10.942 -3.011 -12.813 1.00 0.00 O ATOM 442 CB VAL A 31 13.729 -4.038 -13.522 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.105 -3.024 -14.614 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.952 -4.940 -13.272 1.00 0.00 C ATOM 0 H VAL A 31 13.287 -5.201 -11.409 1.00 0.00 H new ATOM 0 HA VAL A 31 14.046 -2.582 -11.978 1.00 0.00 H new ATOM 0 HB VAL A 31 12.893 -4.663 -13.835 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.429 -3.556 -15.509 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.238 -2.408 -14.852 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.915 -2.388 -14.257 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.234 -5.436 -14.201 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.785 -4.333 -12.917 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.704 -5.690 -12.521 1.00 0.00 H new ATOM 454 N LEU A 32 12.132 -1.146 -12.300 1.00 0.00 N ATOM 455 CA LEU A 32 11.111 -0.140 -12.575 1.00 0.00 C ATOM 456 C LEU A 32 10.772 -0.106 -14.065 1.00 0.00 C ATOM 457 O LEU A 32 9.614 -0.279 -14.446 1.00 0.00 O ATOM 458 CB LEU A 32 11.609 1.227 -12.061 1.00 0.00 C ATOM 459 CG LEU A 32 10.721 2.441 -12.408 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.317 2.332 -11.794 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.406 3.724 -11.912 1.00 0.00 C ATOM 0 H LEU A 32 12.997 -0.737 -11.945 1.00 0.00 H new ATOM 0 HA LEU A 32 10.188 -0.392 -12.052 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.708 1.172 -10.977 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.606 1.404 -12.464 1.00 0.00 H new ATOM 0 HG LEU A 32 10.599 2.467 -13.491 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.731 3.210 -12.067 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.824 1.436 -12.170 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.398 2.273 -10.709 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.784 4.586 -12.154 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.545 3.668 -10.832 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.376 3.829 -12.397 1.00 0.00 H new ATOM 473 N LEU A 33 11.797 0.157 -14.878 1.00 0.00 N ATOM 474 CA LEU A 33 11.695 0.403 -16.310 1.00 0.00 C ATOM 475 C LEU A 33 11.722 -0.928 -17.070 1.00 0.00 C ATOM 476 O LEU A 33 12.784 -1.491 -17.333 1.00 0.00 O ATOM 477 CB LEU A 33 12.826 1.349 -16.761 1.00 0.00 C ATOM 478 CG LEU A 33 12.797 2.756 -16.119 1.00 0.00 C ATOM 479 CD1 LEU A 33 14.007 3.563 -16.614 1.00 0.00 C ATOM 480 CD2 LEU A 33 11.505 3.528 -16.433 1.00 0.00 C ATOM 0 H LEU A 33 12.758 0.205 -14.539 1.00 0.00 H new ATOM 0 HA LEU A 33 10.747 0.892 -16.535 1.00 0.00 H new ATOM 0 HB2 LEU A 33 13.783 0.881 -16.532 1.00 0.00 H new ATOM 0 HB3 LEU A 33 12.776 1.459 -17.844 1.00 0.00 H new ATOM 0 HG LEU A 33 12.836 2.621 -15.038 1.00 0.00 H new ATOM 0 HD11 LEU A 33 13.991 4.556 -16.164 1.00 0.00 H new ATOM 0 HD12 LEU A 33 14.926 3.051 -16.330 1.00 0.00 H new ATOM 0 HD13 LEU A 33 13.963 3.656 -17.699 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.542 4.508 -15.956 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.409 3.653 -17.512 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.648 2.972 -16.054 1.00 0.00 H new HETATM 492 N NH2 A 34 10.540 -1.439 -17.428 1.00 0.00 N TER 495 NH2 A 34