USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 216 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc=-0.00904 X(o=-0.009,f=-0.49) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.285 K(o=-0.29,f=-1.9!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.431 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0963) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.431 0.856 -10.164 1.00 33.14 N ATOM 37 CA LYS A 4 1.123 2.048 -10.947 1.00 53.23 C ATOM 38 C LYS A 4 0.188 1.713 -12.104 1.00 25.51 C ATOM 39 O LYS A 4 0.278 0.637 -12.695 1.00 45.22 O ATOM 40 CB LYS A 4 2.410 2.678 -11.482 1.00 43.13 C ATOM 41 CG LYS A 4 3.377 3.107 -10.393 1.00 3.24 C ATOM 42 CD LYS A 4 3.134 4.544 -9.965 1.00 63.21 C ATOM 43 CE LYS A 4 2.027 4.636 -8.924 1.00 34.12 C ATOM 44 NZ LYS A 4 2.177 5.839 -8.061 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.621 2.762 -10.294 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.908 1.964 -12.138 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.154 3.545 -12.091 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.272 2.447 -9.532 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.401 3.002 -10.752 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.054 4.964 -9.558 1.00 63.21 H new ATOM 0 HD3 LYS A 4 2.868 5.144 -10.835 1.00 63.21 H new ATOM 0 HE2 LYS A 4 1.059 4.666 -9.425 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.037 3.740 -8.303 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 1.404 5.866 -7.365 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 3.089 5.798 -7.564 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 2.142 6.695 -8.650 1.00 21.42 H new ATOM 58 N GLY A 5 -0.708 2.641 -12.423 1.00 3.21 N ATOM 59 CA GLY A 5 -1.646 2.424 -13.510 1.00 61.54 C ATOM 60 C GLY A 5 -1.187 3.062 -14.806 1.00 65.43 C ATOM 61 O GLY A 5 -0.063 3.555 -14.900 1.00 52.03 O ATOM 0 H GLY A 5 -0.802 3.539 -11.949 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.779 1.353 -13.663 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.619 2.830 -13.233 1.00 61.54 H new ATOM 65 N PHE A 6 -2.059 3.052 -15.809 1.00 62.22 N ATOM 66 CA PHE A 6 -1.737 3.631 -17.108 1.00 61.31 C ATOM 67 C PHE A 6 -1.744 5.156 -17.040 1.00 73.20 C ATOM 68 O PHE A 6 -2.742 5.767 -16.661 1.00 75.54 O ATOM 69 CB PHE A 6 -2.734 3.153 -18.165 1.00 31.24 C ATOM 70 CG PHE A 6 -2.569 3.832 -19.495 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.694 3.327 -20.442 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.292 4.976 -19.797 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.541 3.950 -21.667 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.143 5.602 -21.020 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.266 5.089 -21.955 1.00 32.40 C ATOM 0 H PHE A 6 -2.994 2.649 -15.747 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.736 3.301 -17.387 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.622 2.077 -18.299 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.747 3.325 -17.801 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.124 2.436 -20.221 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.979 5.382 -19.069 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.855 3.546 -22.397 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.712 6.492 -21.244 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.147 5.578 -22.911 1.00 32.40 H new ATOM 85 N GLY A 7 -0.621 5.764 -17.410 1.00 64.33 N ATOM 86 CA GLY A 7 -0.517 7.212 -17.383 1.00 23.01 C ATOM 87 C GLY A 7 0.226 7.717 -16.163 1.00 63.15 C ATOM 88 O GLY A 7 0.227 8.915 -15.879 1.00 11.01 O ATOM 0 H GLY A 7 0.219 5.280 -17.728 1.00 64.33 H new ATOM 0 HA2 GLY A 7 -0.006 7.553 -18.283 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.517 7.645 -17.401 1.00 23.01 H new ATOM 92 N LYS A 8 0.858 6.803 -15.436 1.00 63.32 N ATOM 93 CA LYS A 8 1.609 7.160 -14.239 1.00 62.34 C ATOM 94 C LYS A 8 3.108 7.190 -14.523 1.00 2.34 C ATOM 95 O LYS A 8 3.604 6.438 -15.362 1.00 55.00 O ATOM 96 CB LYS A 8 1.313 6.169 -13.110 1.00 70.13 C ATOM 97 CG LYS A 8 -0.057 6.356 -12.481 1.00 33.03 C ATOM 98 CD LYS A 8 -0.028 7.408 -11.385 1.00 71.23 C ATOM 99 CE LYS A 8 -0.293 8.800 -11.941 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.866 9.709 -10.909 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.865 5.807 -15.656 1.00 63.32 H new ATOM 0 HA LYS A 8 1.296 8.157 -13.930 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.389 5.154 -13.500 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.075 6.272 -12.338 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.774 6.648 -13.248 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.401 5.408 -12.068 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.776 7.168 -10.629 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.943 7.392 -10.889 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.637 9.222 -12.321 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.980 8.730 -12.785 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.032 10.647 -11.326 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.766 9.319 -10.564 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.200 9.797 -10.115 1.00 40.52 H new ATOM 114 N SER A 9 3.822 8.061 -13.819 1.00 71.51 N ATOM 115 CA SER A 9 5.264 8.189 -13.999 1.00 10.03 C ATOM 116 C SER A 9 6.010 7.164 -13.149 1.00 73.23 C ATOM 117 O SER A 9 5.710 6.981 -11.968 1.00 53.44 O ATOM 118 CB SER A 9 5.722 9.602 -13.632 1.00 64.14 C ATOM 119 OG SER A 9 5.354 9.928 -12.302 1.00 12.22 O ATOM 0 H SER A 9 3.427 8.689 -13.119 1.00 71.51 H new ATOM 0 HA SER A 9 5.492 8.002 -15.048 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.804 9.677 -13.742 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.281 10.321 -14.322 1.00 64.14 H new ATOM 0 HG SER A 9 5.659 10.835 -12.091 1.00 12.22 H new ATOM 125 N CYS A 10 6.985 6.497 -13.758 1.00 12.14 N ATOM 126 CA CYS A 10 7.775 5.490 -13.060 1.00 42.33 C ATOM 127 C CYS A 10 9.202 5.449 -13.601 1.00 22.01 C ATOM 128 O CYS A 10 9.508 6.059 -14.625 1.00 13.30 O ATOM 129 CB CYS A 10 7.124 4.113 -13.202 1.00 33.13 C ATOM 130 SG CYS A 10 7.260 3.394 -14.870 1.00 13.45 S ATOM 0 H CYS A 10 7.247 6.636 -14.734 1.00 12.14 H new ATOM 0 HA CYS A 10 7.812 5.759 -12.004 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.582 3.431 -12.486 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.070 4.192 -12.937 1.00 33.13 H new ATOM 135 N VAL A 11 10.072 4.724 -12.904 1.00 51.10 N ATOM 136 CA VAL A 11 11.465 4.600 -13.312 1.00 2.34 C ATOM 137 C VAL A 11 11.712 3.279 -14.032 1.00 74.32 C ATOM 138 O VAL A 11 11.291 2.212 -13.584 1.00 54.34 O ATOM 139 CB VAL A 11 12.416 4.700 -12.104 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.865 4.587 -12.554 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.182 6.001 -11.350 1.00 11.40 C ATOM 0 H VAL A 11 9.835 4.213 -12.053 1.00 51.10 H new ATOM 0 HA VAL A 11 11.669 5.425 -13.994 1.00 2.34 H new ATOM 0 HB VAL A 11 12.206 3.871 -11.428 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.522 4.660 -11.687 1.00 1.23 H new ATOM 0 HG12 VAL A 11 14.019 3.627 -13.047 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.093 5.393 -13.251 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.862 6.056 -10.500 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.364 6.845 -12.015 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.152 6.035 -10.994 1.00 11.40 H new ATOM 151 N PRO A 12 12.412 3.349 -15.174 1.00 12.45 N ATOM 152 CA PRO A 12 12.732 2.167 -15.979 1.00 74.11 C ATOM 153 C PRO A 12 13.750 1.258 -15.298 1.00 14.25 C ATOM 154 O PRO A 12 14.804 1.714 -14.856 1.00 33.30 O ATOM 155 CB PRO A 12 13.321 2.760 -17.262 1.00 41.03 C ATOM 156 CG PRO A 12 13.857 4.089 -16.853 1.00 13.22 C ATOM 157 CD PRO A 12 12.944 4.587 -15.766 1.00 33.30 C ATOM 0 HA PRO A 12 11.857 1.539 -16.145 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.107 2.124 -17.668 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.561 2.861 -18.037 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.882 4.002 -16.492 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.873 4.780 -17.696 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.483 5.185 -15.031 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.148 5.215 -16.166 1.00 33.30 H new ATOM 165 N GLY A 13 13.426 -0.029 -15.215 1.00 24.02 N ATOM 166 CA GLY A 13 14.324 -0.980 -14.586 1.00 15.11 C ATOM 167 C GLY A 13 13.796 -1.482 -13.256 1.00 54.33 C ATOM 168 O GLY A 13 14.224 -2.526 -12.764 1.00 21.42 O ATOM 0 H GLY A 13 12.558 -0.430 -15.572 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.479 -1.826 -15.255 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.296 -0.512 -14.434 1.00 15.11 H new ATOM 172 N LYS A 14 12.865 -0.736 -12.672 1.00 21.14 N ATOM 173 CA LYS A 14 12.277 -1.110 -11.390 1.00 72.23 C ATOM 174 C LYS A 14 10.957 -1.847 -11.592 1.00 25.33 C ATOM 175 O LYS A 14 10.451 -1.939 -12.709 1.00 41.32 O ATOM 176 CB LYS A 14 12.052 0.134 -10.527 1.00 51.30 C ATOM 177 CG LYS A 14 13.316 0.645 -9.857 1.00 11.21 C ATOM 178 CD LYS A 14 14.259 1.286 -10.861 1.00 71.14 C ATOM 179 CE LYS A 14 15.213 2.261 -10.186 1.00 53.22 C ATOM 180 NZ LYS A 14 16.229 1.556 -9.355 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.501 0.132 -13.066 1.00 21.14 H new ATOM 0 HA LYS A 14 12.972 -1.778 -10.880 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.634 0.926 -11.148 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.311 -0.095 -9.761 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.053 1.372 -9.088 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.822 -0.180 -9.356 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.830 0.511 -11.372 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.681 1.809 -11.622 1.00 71.14 H new ATOM 0 HE2 LYS A 14 15.716 2.861 -10.944 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.646 2.950 -9.560 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 16.860 2.254 -8.912 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.750 1.004 -8.615 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 16.787 0.918 -9.957 1.00 42.43 H new ATOM 194 N ASN A 15 10.404 -2.369 -10.502 1.00 2.13 N ATOM 195 CA ASN A 15 9.141 -3.097 -10.558 1.00 41.14 C ATOM 196 C ASN A 15 8.022 -2.299 -9.896 1.00 31.31 C ATOM 197 O ASN A 15 7.528 -2.670 -8.832 1.00 24.33 O ATOM 198 CB ASN A 15 9.284 -4.459 -9.878 1.00 22.22 C ATOM 199 CG ASN A 15 10.051 -5.454 -10.728 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.807 -5.578 -11.928 1.00 74.41 O ATOM 201 ND2 ASN A 15 10.983 -6.168 -10.108 1.00 43.51 N ATOM 0 H ASN A 15 10.811 -2.302 -9.569 1.00 2.13 H new ATOM 0 HA ASN A 15 8.883 -3.247 -11.606 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.794 -4.333 -8.923 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.294 -4.859 -9.661 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.531 -6.853 -10.628 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.151 -6.032 -9.111 1.00 43.51 H new ATOM 208 N GLU A 16 7.628 -1.201 -10.534 1.00 31.14 N ATOM 209 CA GLU A 16 6.568 -0.351 -10.005 1.00 33.22 C ATOM 210 C GLU A 16 5.264 -0.570 -10.768 1.00 2.53 C ATOM 211 O GLU A 16 4.198 -0.717 -10.169 1.00 24.31 O ATOM 212 CB GLU A 16 6.977 1.122 -10.085 1.00 54.43 C ATOM 213 CG GLU A 16 8.239 1.446 -9.304 1.00 35.22 C ATOM 214 CD GLU A 16 7.961 1.758 -7.847 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.721 2.941 -7.530 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 7.983 0.819 -7.024 1.00 61.02 O ATOM 0 H GLU A 16 8.026 -0.880 -11.416 1.00 31.14 H new ATOM 0 HA GLU A 16 6.408 -0.620 -8.961 1.00 33.22 H new ATOM 0 HB2 GLU A 16 7.127 1.392 -11.130 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.160 1.738 -9.710 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.926 0.602 -9.366 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.738 2.298 -9.765 1.00 35.22 H new ATOM 223 N CYS A 17 5.357 -0.590 -12.094 1.00 22.13 N ATOM 224 CA CYS A 17 4.187 -0.789 -12.940 1.00 65.30 C ATOM 225 C CYS A 17 3.413 -2.032 -12.513 1.00 52.41 C ATOM 226 O CYS A 17 3.969 -2.944 -11.899 1.00 25.35 O ATOM 227 CB CYS A 17 4.608 -0.915 -14.406 1.00 73.32 C ATOM 228 SG CYS A 17 4.924 0.679 -15.228 1.00 31.12 S ATOM 0 H CYS A 17 6.231 -0.471 -12.605 1.00 22.13 H new ATOM 0 HA CYS A 17 3.537 0.079 -12.829 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.509 -1.526 -14.463 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.828 -1.445 -14.953 1.00 73.32 H new ATOM 233 N CYS A 18 2.125 -2.062 -12.840 1.00 1.10 N ATOM 234 CA CYS A 18 1.272 -3.192 -12.491 1.00 24.32 C ATOM 235 C CYS A 18 1.545 -4.383 -13.407 1.00 74.24 C ATOM 236 O CYS A 18 2.506 -4.379 -14.177 1.00 50.02 O ATOM 237 CB CYS A 18 -0.202 -2.793 -12.581 1.00 4.33 C ATOM 238 SG CYS A 18 -1.209 -3.345 -11.168 1.00 62.41 S ATOM 0 H CYS A 18 1.649 -1.316 -13.347 1.00 1.10 H new ATOM 0 HA CYS A 18 1.500 -3.484 -11.466 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.269 -1.708 -12.660 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.624 -3.206 -13.497 1.00 4.33 H new ATOM 0 HG CYS A 18 -2.439 -2.958 -11.334 1.00 62.41 H new ATOM 243 N SER A 19 0.692 -5.398 -13.317 1.00 52.22 N ATOM 244 CA SER A 19 0.842 -6.596 -14.135 1.00 35.43 C ATOM 245 C SER A 19 0.276 -6.373 -15.534 1.00 3.11 C ATOM 246 O SER A 19 -0.812 -5.825 -15.696 1.00 4.44 O ATOM 247 CB SER A 19 0.140 -7.783 -13.471 1.00 63.32 C ATOM 248 OG SER A 19 0.930 -8.957 -13.560 1.00 13.21 O ATOM 0 H SER A 19 -0.110 -5.415 -12.686 1.00 52.22 H new ATOM 0 HA SER A 19 1.906 -6.815 -14.224 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.059 -7.553 -12.424 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.825 -7.953 -13.949 1.00 63.32 H new ATOM 0 HG SER A 19 0.461 -9.701 -13.127 1.00 13.21 H new ATOM 254 N GLY A 20 1.026 -6.806 -16.544 1.00 63.03 N ATOM 255 CA GLY A 20 0.584 -6.645 -17.917 1.00 1.04 C ATOM 256 C GLY A 20 1.161 -5.405 -18.571 1.00 23.32 C ATOM 257 O GLY A 20 1.329 -5.358 -19.790 1.00 54.53 O ATOM 0 H GLY A 20 1.931 -7.265 -16.436 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.873 -7.524 -18.494 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.504 -6.591 -17.941 1.00 1.04 H new ATOM 261 N TYR A 21 1.463 -4.398 -17.760 1.00 2.43 N ATOM 262 CA TYR A 21 2.020 -3.149 -18.267 1.00 63.12 C ATOM 263 C TYR A 21 3.535 -3.252 -18.422 1.00 34.51 C ATOM 264 O TYR A 21 4.135 -4.276 -18.098 1.00 50.42 O ATOM 265 CB TYR A 21 1.670 -1.992 -17.331 1.00 24.11 C ATOM 266 CG TYR A 21 0.186 -1.718 -17.235 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.561 -1.420 -18.368 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.471 -1.759 -16.011 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.916 -1.169 -18.285 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.826 -1.511 -15.919 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.544 -1.216 -17.059 1.00 31.10 C ATOM 272 OH TYR A 21 -3.895 -0.968 -16.972 1.00 64.51 O ATOM 0 H TYR A 21 1.332 -4.422 -16.749 1.00 2.43 H new ATOM 0 HA TYR A 21 1.584 -2.958 -19.248 1.00 63.12 H new ATOM 0 HB2 TYR A 21 2.055 -2.212 -16.335 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.176 -1.090 -17.677 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.073 -1.384 -19.331 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.088 -1.989 -15.116 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.481 -0.937 -19.176 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.321 -1.548 -14.960 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.182 -1.042 -16.038 1.00 64.51 H new ATOM 282 N ALA A 22 4.146 -2.182 -18.920 1.00 74.33 N ATOM 283 CA ALA A 22 5.590 -2.150 -19.116 1.00 10.41 C ATOM 284 C ALA A 22 6.138 -0.739 -18.932 1.00 43.31 C ATOM 285 O ALA A 22 5.702 0.200 -19.599 1.00 4.42 O ATOM 286 CB ALA A 22 5.947 -2.681 -20.497 1.00 64.02 C ATOM 0 H ALA A 22 3.664 -1.326 -19.195 1.00 74.33 H new ATOM 0 HA ALA A 22 6.048 -2.791 -18.363 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.028 -2.651 -20.630 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.598 -3.709 -20.593 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.471 -2.063 -21.259 1.00 64.02 H new ATOM 292 N CYS A 23 7.095 -0.595 -18.021 1.00 60.50 N ATOM 293 CA CYS A 23 7.701 0.703 -17.747 1.00 72.21 C ATOM 294 C CYS A 23 8.502 1.194 -18.950 1.00 53.41 C ATOM 295 O CYS A 23 9.661 0.822 -19.130 1.00 72.41 O ATOM 296 CB CYS A 23 8.608 0.615 -16.518 1.00 23.42 C ATOM 297 SG CYS A 23 8.741 2.171 -15.580 1.00 21.13 S ATOM 0 H CYS A 23 7.468 -1.361 -17.460 1.00 60.50 H new ATOM 0 HA CYS A 23 6.901 1.416 -17.550 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.231 -0.165 -15.856 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.604 0.309 -16.836 1.00 23.42 H new ATOM 302 N ASN A 24 7.875 2.031 -19.770 1.00 74.20 N ATOM 303 CA ASN A 24 8.528 2.573 -20.955 1.00 11.20 C ATOM 304 C ASN A 24 9.568 3.621 -20.572 1.00 54.44 C ATOM 305 O ASN A 24 9.227 4.747 -20.211 1.00 54.43 O ATOM 306 CB ASN A 24 7.492 3.188 -21.897 1.00 4.14 C ATOM 307 CG ASN A 24 7.950 3.186 -23.343 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.029 2.686 -23.662 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.131 3.746 -24.225 1.00 52.45 N ATOM 0 H ASN A 24 6.915 2.349 -19.635 1.00 74.20 H new ATOM 0 HA ASN A 24 9.034 1.754 -21.466 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.557 2.635 -21.815 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.285 4.212 -21.586 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.386 3.774 -25.212 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.246 4.148 -23.916 1.00 52.45 H new ATOM 316 N SER A 25 10.840 3.242 -20.653 1.00 22.34 N ATOM 317 CA SER A 25 11.931 4.147 -20.312 1.00 71.40 C ATOM 318 C SER A 25 11.916 5.379 -21.211 1.00 32.32 C ATOM 319 O SER A 25 12.485 6.416 -20.871 1.00 53.43 O ATOM 320 CB SER A 25 13.276 3.428 -20.435 1.00 53.44 C ATOM 321 OG SER A 25 14.331 4.231 -19.935 1.00 75.14 O ATOM 0 H SER A 25 11.140 2.314 -20.952 1.00 22.34 H new ATOM 0 HA SER A 25 11.793 4.470 -19.280 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.240 2.487 -19.887 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.466 3.182 -21.480 1.00 53.44 H new ATOM 0 HG SER A 25 15.179 3.749 -20.023 1.00 75.14 H new ATOM 327 N ARG A 26 11.261 5.257 -22.362 1.00 42.44 N ATOM 328 CA ARG A 26 11.172 6.359 -23.311 1.00 31.44 C ATOM 329 C ARG A 26 10.678 7.630 -22.625 1.00 13.21 C ATOM 330 O ARG A 26 11.357 8.657 -22.634 1.00 72.04 O ATOM 331 CB ARG A 26 10.235 5.992 -24.465 1.00 33.04 C ATOM 332 CG ARG A 26 10.470 6.811 -25.723 1.00 25.03 C ATOM 333 CD ARG A 26 11.585 6.221 -26.572 1.00 65.03 C ATOM 334 NE ARG A 26 11.668 6.856 -27.884 1.00 61.15 N ATOM 335 CZ ARG A 26 12.548 6.505 -28.816 1.00 53.50 C ATOM 336 NH1 ARG A 26 13.414 5.529 -28.581 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 12.562 7.131 -29.986 1.00 53.32 N ATOM 0 H ARG A 26 10.784 4.405 -22.659 1.00 42.44 H new ATOM 0 HA ARG A 26 12.170 6.545 -23.707 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.359 4.935 -24.701 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.203 6.127 -24.141 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.551 6.854 -26.307 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.723 7.835 -25.450 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.536 6.337 -26.052 1.00 65.03 H new ATOM 0 HD3 ARG A 26 11.418 5.151 -26.697 1.00 65.03 H new ATOM 0 HE ARG A 26 11.015 7.610 -28.097 1.00 61.15 H new ATOM 0 HH11 ARG A 26 13.406 5.045 -27.683 1.00 22.15 H new ATOM 0 HH12 ARG A 26 14.088 5.262 -29.298 1.00 22.15 H new ATOM 0 HH21 ARG A 26 11.897 7.882 -30.170 1.00 53.32 H new ATOM 0 HH22 ARG A 26 13.238 6.861 -30.701 1.00 53.32 H new ATOM 351 N ASP A 27 9.492 7.552 -22.031 1.00 25.21 N ATOM 352 CA ASP A 27 8.907 8.696 -21.340 1.00 72.01 C ATOM 353 C ASP A 27 8.834 8.442 -19.838 1.00 23.25 C ATOM 354 O ASP A 27 8.169 9.174 -19.104 1.00 32.34 O ATOM 355 CB ASP A 27 7.510 8.990 -21.888 1.00 50.12 C ATOM 356 CG ASP A 27 7.164 10.466 -21.830 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.947 11.235 -21.234 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.112 10.850 -22.381 1.00 22.53 O ATOM 0 H ASP A 27 8.917 6.710 -22.014 1.00 25.21 H new ATOM 0 HA ASP A 27 9.546 9.561 -21.514 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.448 8.645 -22.920 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.773 8.424 -21.318 1.00 50.12 H new ATOM 363 N LYS A 28 9.522 7.400 -19.384 1.00 42.14 N ATOM 364 CA LYS A 28 9.537 7.049 -17.969 1.00 52.15 C ATOM 365 C LYS A 28 8.118 6.948 -17.419 1.00 40.13 C ATOM 366 O LYS A 28 7.761 7.642 -16.468 1.00 34.23 O ATOM 367 CB LYS A 28 10.331 8.087 -17.173 1.00 72.24 C ATOM 368 CG LYS A 28 11.834 7.867 -17.216 1.00 75.25 C ATOM 369 CD LYS A 28 12.591 9.184 -17.195 1.00 51.14 C ATOM 370 CE LYS A 28 14.033 9.005 -17.646 1.00 0.20 C ATOM 371 NZ LYS A 28 14.687 10.311 -17.942 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.077 6.783 -19.977 1.00 42.14 H new ATOM 0 HA LYS A 28 10.018 6.076 -17.867 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.106 9.080 -17.562 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.999 8.068 -16.135 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.138 7.258 -16.365 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.096 7.310 -18.116 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.092 9.902 -17.845 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.573 9.600 -16.187 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.595 8.485 -16.870 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.060 8.375 -18.535 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.668 10.147 -18.246 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.166 10.796 -18.700 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.684 10.903 -17.087 1.00 44.45 H new ATOM 385 N TRP A 29 7.315 6.079 -18.022 1.00 40.04 N ATOM 386 CA TRP A 29 5.935 5.887 -17.591 1.00 31.55 C ATOM 387 C TRP A 29 5.493 4.443 -17.807 1.00 40.33 C ATOM 388 O TRP A 29 6.307 3.575 -18.121 1.00 14.02 O ATOM 389 CB TRP A 29 5.005 6.836 -18.348 1.00 25.22 C ATOM 390 CG TRP A 29 4.789 6.443 -19.778 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.747 6.076 -20.681 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.538 6.377 -20.469 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.166 5.788 -21.892 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.811 5.963 -21.788 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.213 6.626 -20.102 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.808 5.795 -22.738 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.218 6.459 -21.047 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.519 6.046 -22.352 1.00 52.44 C ATOM 0 H TRP A 29 7.596 5.496 -18.811 1.00 40.04 H new ATOM 0 HA TRP A 29 5.880 6.109 -16.525 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.042 6.871 -17.839 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.420 7.843 -18.315 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.805 6.021 -20.473 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.663 5.492 -22.732 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.971 6.943 -19.098 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.039 5.478 -23.744 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.190 6.650 -20.775 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.719 5.923 -23.067 1.00 52.44 H new ATOM 409 N CYS A 30 4.199 4.194 -17.637 1.00 72.23 N ATOM 410 CA CYS A 30 3.648 2.856 -17.813 1.00 23.41 C ATOM 411 C CYS A 30 2.838 2.766 -19.103 1.00 52.25 C ATOM 412 O CYS A 30 2.291 3.763 -19.576 1.00 22.34 O ATOM 413 CB CYS A 30 2.769 2.482 -16.618 1.00 43.01 C ATOM 414 SG CYS A 30 3.683 2.290 -15.054 1.00 23.52 S ATOM 0 H CYS A 30 3.512 4.902 -17.377 1.00 72.23 H new ATOM 0 HA CYS A 30 4.479 2.154 -17.877 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.005 3.249 -16.488 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.250 1.550 -16.840 1.00 43.01 H new ATOM 419 N LYS A 31 2.764 1.566 -19.667 1.00 1.32 N ATOM 420 CA LYS A 31 2.020 1.343 -20.901 1.00 43.32 C ATOM 421 C LYS A 31 1.582 -0.113 -21.018 1.00 52.55 C ATOM 422 O LYS A 31 2.087 -0.983 -20.309 1.00 42.30 O ATOM 423 CB LYS A 31 2.874 1.729 -22.112 1.00 45.32 C ATOM 424 CG LYS A 31 4.282 1.161 -22.070 1.00 1.54 C ATOM 425 CD LYS A 31 4.965 1.261 -23.423 1.00 50.43 C ATOM 426 CE LYS A 31 4.479 0.177 -24.373 1.00 11.43 C ATOM 427 NZ LYS A 31 5.161 -1.124 -24.126 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.211 0.731 -19.288 1.00 1.32 H new ATOM 0 HA LYS A 31 1.129 1.970 -20.877 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.379 1.384 -23.020 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.931 2.816 -22.174 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.869 1.697 -21.325 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.245 0.118 -21.756 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.771 2.241 -23.858 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.044 1.177 -23.294 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.402 0.050 -24.259 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.656 0.490 -25.402 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 4.959 -1.776 -24.911 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 6.187 -0.971 -24.058 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.813 -1.535 -23.236 1.00 64.43 H new ATOM 441 N VAL A 32 0.638 -0.371 -21.917 1.00 33.44 N ATOM 442 CA VAL A 32 0.133 -1.723 -22.128 1.00 33.42 C ATOM 443 C VAL A 32 1.064 -2.523 -23.031 1.00 4.24 C ATOM 444 O VAL A 32 1.273 -2.172 -24.193 1.00 3.11 O ATOM 445 CB VAL A 32 -1.276 -1.705 -22.750 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.778 -3.123 -22.979 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.239 -0.927 -21.865 1.00 2.35 C ATOM 0 H VAL A 32 0.207 0.338 -22.511 1.00 33.44 H new ATOM 0 HA VAL A 32 0.084 -2.199 -21.148 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.220 -1.204 -23.717 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.775 -3.090 -23.419 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.100 -3.644 -23.655 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.819 -3.653 -22.027 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.230 -0.924 -22.320 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.292 -1.397 -20.883 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.886 0.099 -21.758 1.00 2.35 H new ATOM 457 N LEU A 33 1.622 -3.600 -22.490 1.00 44.22 N ATOM 458 CA LEU A 33 2.532 -4.453 -23.247 1.00 42.51 C ATOM 459 C LEU A 33 1.907 -4.876 -24.572 1.00 75.04 C ATOM 460 O LEU A 33 0.755 -5.310 -24.617 1.00 31.41 O ATOM 461 CB LEU A 33 2.905 -5.690 -22.428 1.00 4.12 C ATOM 462 CG LEU A 33 4.032 -5.507 -21.411 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.984 -6.603 -20.358 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.384 -5.495 -22.110 1.00 13.31 C ATOM 0 H LEU A 33 1.460 -3.904 -21.530 1.00 44.22 H new ATOM 0 HA LEU A 33 3.435 -3.880 -23.459 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.016 -6.032 -21.898 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.190 -6.485 -23.117 1.00 4.12 H new ATOM 0 HG LEU A 33 3.894 -4.547 -20.913 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.793 -6.456 -19.643 1.00 43.54 H new ATOM 0 HD12 LEU A 33 3.028 -6.565 -19.836 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.096 -7.575 -20.839 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.174 -5.364 -21.371 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.531 -6.439 -22.635 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.416 -4.673 -22.826 1.00 13.31 H new