USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 306 CYS SG : rot -102:sc= -13.4! USER MOD Set 1.2: A 312 CYS SG : rot 177:sc= -0.0373 USER MOD Set 1.3: A 318 CYS SG : rot -135:sc= -6.16! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -3.31 K(o=-23,f=-26!) USER MOD Single : A 301 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -1.51 X(o=-1.5,f=-1.6) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 311 LYS NZ :NH3+ 154:sc= -1.23 (180deg=-1.98) USER MOD Single : A 313 THR OG1 : rot 180:sc= 0 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 6.401 9.780 -3.019 1.00 45.15 N ATOM 13 CA GLU A 300 6.488 8.412 -3.515 1.00 64.40 C ATOM 14 C GLU A 300 5.126 7.725 -3.461 1.00 2.11 C ATOM 15 O GLU A 300 4.980 6.657 -2.867 1.00 34.40 O ATOM 16 CB GLU A 300 7.506 7.613 -2.698 1.00 63.53 C ATOM 17 CG GLU A 300 7.245 7.644 -1.203 1.00 11.35 C ATOM 18 CD GLU A 300 7.875 8.845 -0.524 1.00 5.11 C ATOM 19 OE1 GLU A 300 9.069 9.110 -0.779 1.00 25.33 O ATOM 20 OE2 GLU A 300 7.176 9.519 0.260 1.00 53.33 O ATOM 0 HA GLU A 300 6.816 8.451 -4.554 1.00 64.40 H new ATOM 0 HB2 GLU A 300 7.500 6.577 -3.038 1.00 63.53 H new ATOM 0 HB3 GLU A 300 8.504 8.006 -2.892 1.00 63.53 H new ATOM 0 HG2 GLU A 300 6.169 7.654 -1.026 1.00 11.35 H new ATOM 0 HG3 GLU A 300 7.633 6.731 -0.751 1.00 11.35 H new ATOM 28 N HIS A 301 4.131 8.348 -4.084 1.00 13.42 N ATOM 29 CA HIS A 301 2.780 7.800 -4.107 1.00 22.30 C ATOM 30 C HIS A 301 2.760 6.435 -4.791 1.00 15.41 C ATOM 31 O HIS A 301 2.110 5.502 -4.317 1.00 51.34 O ATOM 32 CB HIS A 301 1.829 8.757 -4.826 1.00 10.34 C ATOM 33 CG HIS A 301 0.397 8.321 -4.786 1.00 12.54 C ATOM 34 ND1 HIS A 301 -0.391 8.429 -3.659 1.00 35.43 N ATOM 35 CD2 HIS A 301 -0.390 7.777 -5.743 1.00 60.12 C ATOM 36 CE1 HIS A 301 -1.600 7.967 -3.924 1.00 73.33 C ATOM 37 NE2 HIS A 301 -1.626 7.566 -5.183 1.00 61.41 N ATOM 0 H HIS A 301 4.235 9.233 -4.580 1.00 13.42 H new ATOM 0 HA HIS A 301 2.447 7.677 -3.076 1.00 22.30 H new ATOM 0 HB2 HIS A 301 1.912 9.746 -4.375 1.00 10.34 H new ATOM 0 HB3 HIS A 301 2.142 8.854 -5.866 1.00 10.34 H new ATOM 0 HD2 HIS A 301 -0.100 7.551 -6.758 1.00 60.12 H new ATOM 0 HE1 HIS A 301 -2.426 7.924 -3.230 1.00 73.33 H new ATOM 0 HE2 HIS A 301 -2.433 7.165 -5.661 1.00 61.41 H new ATOM 46 N ARG A 302 3.474 6.328 -5.907 1.00 31.12 N ATOM 47 CA ARG A 302 3.536 5.078 -6.656 1.00 51.33 C ATOM 48 C ARG A 302 4.957 4.523 -6.671 1.00 3.45 C ATOM 49 O ARG A 302 5.163 3.318 -6.813 1.00 75.24 O ATOM 50 CB ARG A 302 3.047 5.295 -8.089 1.00 34.21 C ATOM 51 CG ARG A 302 3.626 6.534 -8.750 1.00 52.32 C ATOM 52 CD ARG A 302 3.266 6.598 -10.227 1.00 62.01 C ATOM 53 NE ARG A 302 3.544 7.911 -10.802 1.00 50.53 N ATOM 54 CZ ARG A 302 3.606 8.143 -12.108 1.00 44.24 C ATOM 55 NH1 ARG A 302 3.410 7.155 -12.970 1.00 74.24 N ATOM 56 NH2 ARG A 302 3.865 9.366 -12.555 1.00 34.24 N ATOM 0 H ARG A 302 4.017 7.091 -6.312 1.00 31.12 H new ATOM 0 HA ARG A 302 2.887 4.354 -6.162 1.00 51.33 H new ATOM 0 HB2 ARG A 302 3.304 4.421 -8.688 1.00 34.21 H new ATOM 0 HB3 ARG A 302 1.960 5.370 -8.085 1.00 34.21 H new ATOM 0 HG2 ARG A 302 3.253 7.425 -8.245 1.00 52.32 H new ATOM 0 HG3 ARG A 302 4.710 6.534 -8.638 1.00 52.32 H new ATOM 0 HD2 ARG A 302 3.828 5.838 -10.770 1.00 62.01 H new ATOM 0 HD3 ARG A 302 2.209 6.364 -10.353 1.00 62.01 H new ATOM 0 HE ARG A 302 3.699 8.693 -10.166 1.00 50.53 H new ATOM 0 HH11 ARG A 302 3.211 6.214 -12.631 1.00 74.24 H new ATOM 0 HH12 ARG A 302 3.458 7.336 -13.973 1.00 74.24 H new ATOM 0 HH21 ARG A 302 4.017 10.129 -11.895 1.00 34.24 H new ATOM 0 HH22 ARG A 302 3.912 9.543 -13.558 1.00 34.24 H new ATOM 70 N LYS A 303 5.935 5.410 -6.524 1.00 11.54 N ATOM 71 CA LYS A 303 7.337 5.011 -6.519 1.00 4.22 C ATOM 72 C LYS A 303 7.582 3.900 -5.504 1.00 23.32 C ATOM 73 O LYS A 303 8.087 2.832 -5.850 1.00 62.21 O ATOM 74 CB LYS A 303 8.230 6.213 -6.200 1.00 52.13 C ATOM 75 CG LYS A 303 8.063 7.369 -7.171 1.00 11.11 C ATOM 76 CD LYS A 303 9.336 8.191 -7.284 1.00 2.00 C ATOM 77 CE LYS A 303 9.473 9.169 -6.127 1.00 35.45 C ATOM 78 NZ LYS A 303 10.897 9.504 -5.849 1.00 33.44 N ATOM 0 H LYS A 303 5.782 6.412 -6.407 1.00 11.54 H new ATOM 0 HA LYS A 303 7.585 4.635 -7.511 1.00 4.22 H new ATOM 0 HB2 LYS A 303 8.009 6.562 -5.191 1.00 52.13 H new ATOM 0 HB3 LYS A 303 9.272 5.893 -6.205 1.00 52.13 H new ATOM 0 HG2 LYS A 303 7.789 6.984 -8.153 1.00 11.11 H new ATOM 0 HG3 LYS A 303 7.244 8.008 -6.840 1.00 11.11 H new ATOM 0 HD2 LYS A 303 10.199 7.526 -7.304 1.00 2.00 H new ATOM 0 HD3 LYS A 303 9.334 8.739 -8.226 1.00 2.00 H new ATOM 0 HE2 LYS A 303 8.923 10.082 -6.356 1.00 35.45 H new ATOM 0 HE3 LYS A 303 9.020 8.740 -5.233 1.00 35.45 H new ATOM 0 HZ1 LYS A 303 10.948 10.173 -5.054 1.00 33.44 H new ATOM 0 HZ2 LYS A 303 11.416 8.637 -5.605 1.00 33.44 H new ATOM 0 HZ3 LYS A 303 11.323 9.937 -6.693 1.00 33.44 H new ATOM 92 N GLN A 304 7.221 4.157 -4.251 1.00 41.24 N ATOM 93 CA GLN A 304 7.402 3.176 -3.187 1.00 3.31 C ATOM 94 C GLN A 304 6.094 2.454 -2.885 1.00 72.41 C ATOM 95 O GLN A 304 5.004 2.929 -3.207 1.00 62.23 O ATOM 96 CB GLN A 304 7.927 3.857 -1.921 1.00 71.35 C ATOM 97 CG GLN A 304 9.439 4.007 -1.894 1.00 43.15 C ATOM 98 CD GLN A 304 10.149 2.706 -1.576 1.00 43.11 C ATOM 99 OE1 GLN A 304 10.510 1.946 -2.474 1.00 41.34 O ATOM 100 NE2 GLN A 304 10.354 2.443 -0.291 1.00 2.24 N ATOM 0 H GLN A 304 6.802 5.036 -3.948 1.00 41.24 H new ATOM 0 HA GLN A 304 8.132 2.441 -3.525 1.00 3.31 H new ATOM 0 HB2 GLN A 304 7.471 4.843 -1.833 1.00 71.35 H new ATOM 0 HB3 GLN A 304 7.612 3.281 -1.051 1.00 71.35 H new ATOM 0 HG2 GLN A 304 9.781 4.376 -2.861 1.00 43.15 H new ATOM 0 HG3 GLN A 304 9.713 4.757 -1.152 1.00 43.15 H new ATOM 0 HE21 GLN A 304 10.038 3.101 0.421 1.00 2.24 H new ATOM 0 HE22 GLN A 304 10.828 1.583 -0.016 1.00 2.24 H new ATOM 109 N PRO A 305 6.200 1.276 -2.251 1.00 74.02 N ATOM 110 CA PRO A 305 5.035 0.462 -1.891 1.00 41.54 C ATOM 111 C PRO A 305 4.206 1.097 -0.780 1.00 12.33 C ATOM 112 O PRO A 305 4.479 2.218 -0.349 1.00 64.23 O ATOM 113 CB PRO A 305 5.655 -0.852 -1.411 1.00 53.25 C ATOM 114 CG PRO A 305 7.021 -0.480 -0.949 1.00 13.32 C ATOM 115 CD PRO A 305 7.466 0.649 -1.837 1.00 13.14 C ATOM 0 HA PRO A 305 4.346 0.343 -2.727 1.00 41.54 H new ATOM 0 HB2 PRO A 305 5.071 -1.294 -0.604 1.00 53.25 H new ATOM 0 HB3 PRO A 305 5.695 -1.587 -2.215 1.00 53.25 H new ATOM 0 HG2 PRO A 305 7.009 -0.172 0.097 1.00 13.32 H new ATOM 0 HG3 PRO A 305 7.703 -1.327 -1.024 1.00 13.32 H new ATOM 0 HD2 PRO A 305 8.107 1.351 -1.304 1.00 13.14 H new ATOM 0 HD3 PRO A 305 8.034 0.287 -2.694 1.00 13.14 H new ATOM 123 N CYS A 306 3.191 0.374 -0.318 1.00 40.32 N ATOM 124 CA CYS A 306 2.321 0.866 0.743 1.00 23.22 C ATOM 125 C CYS A 306 3.140 1.338 1.942 1.00 73.14 C ATOM 126 O CYS A 306 4.296 0.957 2.125 1.00 73.31 O ATOM 127 CB CYS A 306 1.344 -0.228 1.178 1.00 14.21 C ATOM 128 SG CYS A 306 -0.393 0.112 0.747 1.00 40.32 S ATOM 0 H CYS A 306 2.951 -0.556 -0.662 1.00 40.32 H new ATOM 0 HA CYS A 306 1.757 1.714 0.353 1.00 23.22 H new ATOM 0 HB2 CYS A 306 1.643 -1.171 0.720 1.00 14.21 H new ATOM 0 HB3 CYS A 306 1.420 -0.360 2.257 1.00 14.21 H new ATOM 0 HG CYS A 306 -1.030 0.520 1.804 1.00 40.32 H new ATOM 133 N PRO A 307 2.526 2.189 2.779 1.00 62.23 N ATOM 134 CA PRO A 307 3.178 2.731 3.974 1.00 43.42 C ATOM 135 C PRO A 307 3.390 1.672 5.050 1.00 20.34 C ATOM 136 O PRO A 307 4.366 1.720 5.800 1.00 52.01 O ATOM 137 CB PRO A 307 2.195 3.799 4.461 1.00 24.41 C ATOM 138 CG PRO A 307 0.872 3.363 3.936 1.00 74.44 C ATOM 139 CD PRO A 307 1.149 2.686 2.621 1.00 4.25 C ATOM 0 HA PRO A 307 4.174 3.116 3.755 1.00 43.42 H new ATOM 0 HB2 PRO A 307 2.187 3.863 5.549 1.00 24.41 H new ATOM 0 HB3 PRO A 307 2.464 4.786 4.085 1.00 24.41 H new ATOM 0 HG2 PRO A 307 0.383 2.680 4.631 1.00 74.44 H new ATOM 0 HG3 PRO A 307 0.205 4.215 3.803 1.00 74.44 H new ATOM 0 HD2 PRO A 307 0.447 1.874 2.431 1.00 4.25 H new ATOM 0 HD3 PRO A 307 1.066 3.381 1.785 1.00 4.25 H new ATOM 147 N TYR A 308 2.471 0.715 5.120 1.00 13.35 N ATOM 148 CA TYR A 308 2.556 -0.356 6.107 1.00 44.44 C ATOM 149 C TYR A 308 2.647 -1.718 5.426 1.00 54.25 C ATOM 150 O TYR A 308 3.447 -2.568 5.815 1.00 54.13 O ATOM 151 CB TYR A 308 1.342 -0.319 7.036 1.00 1.45 C ATOM 152 CG TYR A 308 1.353 0.848 7.999 1.00 42.12 C ATOM 153 CD1 TYR A 308 2.092 0.799 9.175 1.00 75.23 C ATOM 154 CD2 TYR A 308 0.625 2.001 7.732 1.00 54.21 C ATOM 155 CE1 TYR A 308 2.103 1.862 10.057 1.00 62.32 C ATOM 156 CE2 TYR A 308 0.631 3.069 8.607 1.00 13.54 C ATOM 157 CZ TYR A 308 1.372 2.994 9.768 1.00 0.22 C ATOM 158 OH TYR A 308 1.382 4.057 10.644 1.00 63.34 O ATOM 0 H TYR A 308 1.659 0.659 4.505 1.00 13.35 H new ATOM 0 HA TYR A 308 3.461 -0.202 6.695 1.00 44.44 H new ATOM 0 HB2 TYR A 308 0.435 -0.274 6.433 1.00 1.45 H new ATOM 0 HB3 TYR A 308 1.301 -1.248 7.604 1.00 1.45 H new ATOM 0 HD1 TYR A 308 2.668 -0.086 9.403 1.00 75.23 H new ATOM 0 HD2 TYR A 308 0.044 2.063 6.824 1.00 54.21 H new ATOM 0 HE1 TYR A 308 2.681 1.806 10.968 1.00 62.32 H new ATOM 0 HE2 TYR A 308 0.059 3.958 8.384 1.00 13.54 H new ATOM 0 HH TYR A 308 0.817 4.776 10.292 1.00 63.34 H new ATOM 168 N GLY A 309 1.819 -1.917 4.404 1.00 62.33 N ATOM 169 CA GLY A 309 1.822 -3.177 3.682 1.00 11.44 C ATOM 170 C GLY A 309 1.253 -4.317 4.505 1.00 54.52 C ATOM 171 O GLY A 309 0.039 -4.524 4.535 1.00 21.53 O ATOM 0 H GLY A 309 1.147 -1.229 4.064 1.00 62.33 H new ATOM 0 HA2 GLY A 309 1.241 -3.069 2.766 1.00 11.44 H new ATOM 0 HA3 GLY A 309 2.842 -3.420 3.386 1.00 11.44 H new ATOM 175 N LYS A 310 2.130 -5.057 5.173 1.00 62.13 N ATOM 176 CA LYS A 310 1.709 -6.182 5.999 1.00 24.42 C ATOM 177 C LYS A 310 0.965 -5.699 7.239 1.00 2.11 C ATOM 178 O LYS A 310 0.037 -6.353 7.715 1.00 41.45 O ATOM 179 CB LYS A 310 2.922 -7.020 6.413 1.00 52.04 C ATOM 180 CG LYS A 310 4.036 -6.205 7.047 1.00 15.53 C ATOM 181 CD LYS A 310 5.348 -6.380 6.302 1.00 2.41 C ATOM 182 CE LYS A 310 6.543 -6.178 7.222 1.00 70.23 C ATOM 183 NZ LYS A 310 7.739 -5.694 6.480 1.00 23.10 N ATOM 0 H LYS A 310 3.137 -4.898 5.159 1.00 62.13 H new ATOM 0 HA LYS A 310 1.032 -6.800 5.409 1.00 24.42 H new ATOM 0 HB2 LYS A 310 2.600 -7.788 7.116 1.00 52.04 H new ATOM 0 HB3 LYS A 310 3.314 -7.535 5.536 1.00 52.04 H new ATOM 0 HG2 LYS A 310 3.758 -5.151 7.054 1.00 15.53 H new ATOM 0 HG3 LYS A 310 4.163 -6.508 8.086 1.00 15.53 H new ATOM 0 HD2 LYS A 310 5.389 -7.377 5.864 1.00 2.41 H new ATOM 0 HD3 LYS A 310 5.397 -5.668 5.478 1.00 2.41 H new ATOM 0 HE2 LYS A 310 6.284 -5.461 8.001 1.00 70.23 H new ATOM 0 HE3 LYS A 310 6.781 -7.118 7.720 1.00 70.23 H new ATOM 0 HZ1 LYS A 310 8.531 -5.569 7.142 1.00 23.10 H new ATOM 0 HZ2 LYS A 310 8.002 -6.390 5.753 1.00 23.10 H new ATOM 0 HZ3 LYS A 310 7.521 -4.784 6.025 1.00 23.10 H new ATOM 197 N LYS A 311 1.378 -4.548 7.760 1.00 62.22 N ATOM 198 CA LYS A 311 0.750 -3.974 8.944 1.00 52.52 C ATOM 199 C LYS A 311 -0.485 -3.162 8.565 1.00 44.51 C ATOM 200 O LYS A 311 -1.349 -2.899 9.401 1.00 33.02 O ATOM 201 CB LYS A 311 1.745 -3.088 9.695 1.00 5.34 C ATOM 202 CG LYS A 311 2.871 -3.863 10.357 1.00 12.12 C ATOM 203 CD LYS A 311 3.932 -2.934 10.923 1.00 53.42 C ATOM 204 CE LYS A 311 5.204 -3.688 11.273 1.00 21.24 C ATOM 205 NZ LYS A 311 5.621 -4.611 10.182 1.00 55.31 N ATOM 0 H LYS A 311 2.146 -3.994 7.380 1.00 62.22 H new ATOM 0 HA LYS A 311 0.440 -4.793 9.593 1.00 52.52 H new ATOM 0 HB2 LYS A 311 2.172 -2.366 8.999 1.00 5.34 H new ATOM 0 HB3 LYS A 311 1.210 -2.520 10.456 1.00 5.34 H new ATOM 0 HG2 LYS A 311 2.466 -4.483 11.156 1.00 12.12 H new ATOM 0 HG3 LYS A 311 3.326 -4.536 9.631 1.00 12.12 H new ATOM 0 HD2 LYS A 311 4.159 -2.154 10.196 1.00 53.42 H new ATOM 0 HD3 LYS A 311 3.545 -2.438 11.813 1.00 53.42 H new ATOM 0 HE2 LYS A 311 6.005 -2.976 11.472 1.00 21.24 H new ATOM 0 HE3 LYS A 311 5.048 -4.257 12.190 1.00 21.24 H new ATOM 0 HZ1 LYS A 311 6.649 -4.764 10.230 1.00 55.31 H new ATOM 0 HZ2 LYS A 311 5.130 -5.521 10.291 1.00 55.31 H new ATOM 0 HZ3 LYS A 311 5.376 -4.194 9.262 1.00 55.31 H new ATOM 219 N CYS A 312 -0.562 -2.767 7.298 1.00 51.41 N ATOM 220 CA CYS A 312 -1.690 -1.986 6.807 1.00 54.32 C ATOM 221 C CYS A 312 -3.013 -2.655 7.167 1.00 33.01 C ATOM 222 O CYS A 312 -3.158 -3.873 7.051 1.00 15.31 O ATOM 223 CB CYS A 312 -1.593 -1.807 5.291 1.00 43.14 C ATOM 224 SG CYS A 312 -2.500 -0.361 4.652 1.00 31.54 S ATOM 0 H CYS A 312 0.145 -2.976 6.593 1.00 51.41 H new ATOM 0 HA CYS A 312 -1.656 -1.007 7.285 1.00 54.32 H new ATOM 0 HB2 CYS A 312 -0.543 -1.715 5.013 1.00 43.14 H new ATOM 0 HB3 CYS A 312 -1.974 -2.705 4.805 1.00 43.14 H new ATOM 0 HG CYS A 312 -2.306 -0.258 3.371 1.00 31.54 H new ATOM 229 N THR A 313 -3.978 -1.851 7.606 1.00 5.21 N ATOM 230 CA THR A 313 -5.288 -2.365 7.984 1.00 3.35 C ATOM 231 C THR A 313 -6.229 -2.406 6.786 1.00 62.42 C ATOM 232 O THR A 313 -7.128 -3.245 6.719 1.00 1.33 O ATOM 233 CB THR A 313 -5.926 -1.510 9.096 1.00 75.42 C ATOM 234 OG1 THR A 313 -6.244 -0.208 8.591 1.00 62.25 O ATOM 235 CG2 THR A 313 -4.988 -1.383 10.287 1.00 54.42 C ATOM 0 H THR A 313 -3.876 -0.841 7.708 1.00 5.21 H new ATOM 0 HA THR A 313 -5.136 -3.378 8.357 1.00 3.35 H new ATOM 0 HB THR A 313 -6.840 -2.005 9.425 1.00 75.42 H new ATOM 0 HG1 THR A 313 -6.651 0.329 9.303 1.00 62.25 H new ATOM 0 HG21 THR A 313 -5.460 -0.775 11.059 1.00 54.42 H new ATOM 0 HG22 THR A 313 -4.772 -2.374 10.687 1.00 54.42 H new ATOM 0 HG23 THR A 313 -4.059 -0.909 9.970 1.00 54.42 H new ATOM 243 N TYR A 314 -6.017 -1.497 5.841 1.00 42.51 N ATOM 244 CA TYR A 314 -6.847 -1.428 4.645 1.00 34.22 C ATOM 245 C TYR A 314 -6.757 -2.723 3.844 1.00 65.15 C ATOM 246 O TYR A 314 -7.765 -3.381 3.589 1.00 24.42 O ATOM 247 CB TYR A 314 -6.427 -0.245 3.773 1.00 5.22 C ATOM 248 CG TYR A 314 -6.244 1.042 4.545 1.00 31.23 C ATOM 249 CD1 TYR A 314 -7.172 1.441 5.499 1.00 52.14 C ATOM 250 CD2 TYR A 314 -5.143 1.860 4.321 1.00 1.24 C ATOM 251 CE1 TYR A 314 -7.010 2.616 6.206 1.00 31.35 C ATOM 252 CE2 TYR A 314 -4.972 3.037 5.025 1.00 62.43 C ATOM 253 CZ TYR A 314 -5.908 3.410 5.967 1.00 40.11 C ATOM 254 OH TYR A 314 -5.742 4.582 6.669 1.00 62.14 O ATOM 0 H TYR A 314 -5.276 -0.797 5.881 1.00 42.51 H new ATOM 0 HA TYR A 314 -7.881 -1.288 4.960 1.00 34.22 H new ATOM 0 HB2 TYR A 314 -5.494 -0.491 3.267 1.00 5.22 H new ATOM 0 HB3 TYR A 314 -7.178 -0.091 2.999 1.00 5.22 H new ATOM 0 HD1 TYR A 314 -8.035 0.821 5.691 1.00 52.14 H new ATOM 0 HD2 TYR A 314 -4.408 1.571 3.584 1.00 1.24 H new ATOM 0 HE1 TYR A 314 -7.743 2.912 6.942 1.00 31.35 H new ATOM 0 HE2 TYR A 314 -4.110 3.661 4.839 1.00 62.43 H new ATOM 0 HH TYR A 314 -4.915 5.021 6.381 1.00 62.14 H new ATOM 264 N GLY A 315 -5.539 -3.083 3.450 1.00 24.20 N ATOM 265 CA GLY A 315 -5.336 -4.298 2.682 1.00 73.13 C ATOM 266 C GLY A 315 -5.823 -4.168 1.252 1.00 4.10 C ATOM 267 O GLY A 315 -5.024 -3.986 0.332 1.00 12.24 O ATOM 0 H GLY A 315 -4.689 -2.555 3.649 1.00 24.20 H new ATOM 0 HA2 GLY A 315 -4.276 -4.550 2.680 1.00 73.13 H new ATOM 0 HA3 GLY A 315 -5.859 -5.122 3.167 1.00 73.13 H new ATOM 271 N ILE A 316 -7.135 -4.263 1.064 1.00 44.12 N ATOM 272 CA ILE A 316 -7.724 -4.155 -0.265 1.00 15.34 C ATOM 273 C ILE A 316 -8.243 -2.744 -0.523 1.00 41.24 C ATOM 274 O ILE A 316 -8.366 -2.316 -1.670 1.00 55.35 O ATOM 275 CB ILE A 316 -8.880 -5.156 -0.451 1.00 44.34 C ATOM 276 CG1 ILE A 316 -8.406 -6.578 -0.145 1.00 3.13 C ATOM 277 CG2 ILE A 316 -9.433 -5.070 -1.865 1.00 53.33 C ATOM 278 CD1 ILE A 316 -9.525 -7.594 -0.111 1.00 30.33 C ATOM 0 H ILE A 316 -7.809 -4.414 1.814 1.00 44.12 H new ATOM 0 HA ILE A 316 -6.934 -4.386 -0.980 1.00 15.34 H new ATOM 0 HB ILE A 316 -9.678 -4.900 0.246 1.00 44.34 H new ATOM 0 HG12 ILE A 316 -7.676 -6.879 -0.897 1.00 3.13 H new ATOM 0 HG13 ILE A 316 -7.893 -6.582 0.817 1.00 3.13 H new ATOM 0 HG21 ILE A 316 -10.249 -5.783 -1.981 1.00 53.33 H new ATOM 0 HG22 ILE A 316 -9.803 -4.062 -2.050 1.00 53.33 H new ATOM 0 HG23 ILE A 316 -8.643 -5.303 -2.579 1.00 53.33 H new ATOM 0 HD11 ILE A 316 -9.115 -8.579 0.111 1.00 30.33 H new ATOM 0 HD12 ILE A 316 -10.244 -7.318 0.660 1.00 30.33 H new ATOM 0 HD13 ILE A 316 -10.024 -7.619 -1.080 1.00 30.33 H new ATOM 290 N LYS A 317 -8.544 -2.024 0.553 1.00 61.25 N ATOM 291 CA LYS A 317 -9.046 -0.659 0.444 1.00 21.34 C ATOM 292 C LYS A 317 -7.928 0.352 0.672 1.00 65.33 C ATOM 293 O LYS A 317 -8.168 1.463 1.145 1.00 42.43 O ATOM 294 CB LYS A 317 -10.171 -0.427 1.456 1.00 73.22 C ATOM 295 CG LYS A 317 -9.729 -0.571 2.902 1.00 64.10 C ATOM 296 CD LYS A 317 -10.916 -0.754 3.833 1.00 65.31 C ATOM 297 CE LYS A 317 -11.729 0.525 3.958 1.00 23.31 C ATOM 298 NZ LYS A 317 -12.554 0.538 5.198 1.00 32.02 N ATOM 0 H LYS A 317 -8.449 -2.363 1.510 1.00 61.25 H new ATOM 0 HA LYS A 317 -9.436 -0.521 -0.564 1.00 21.34 H new ATOM 0 HB2 LYS A 317 -10.581 0.572 1.308 1.00 73.22 H new ATOM 0 HB3 LYS A 317 -10.977 -1.134 1.259 1.00 73.22 H new ATOM 0 HG2 LYS A 317 -9.058 -1.425 2.995 1.00 64.10 H new ATOM 0 HG3 LYS A 317 -9.164 0.312 3.200 1.00 64.10 H new ATOM 0 HD2 LYS A 317 -11.553 -1.556 3.459 1.00 65.31 H new ATOM 0 HD3 LYS A 317 -10.563 -1.060 4.818 1.00 65.31 H new ATOM 0 HE2 LYS A 317 -11.058 1.384 3.959 1.00 23.31 H new ATOM 0 HE3 LYS A 317 -12.378 0.629 3.089 1.00 23.31 H new ATOM 0 HZ1 LYS A 317 -13.093 1.426 5.247 1.00 32.02 H new ATOM 0 HZ2 LYS A 317 -13.212 -0.267 5.185 1.00 32.02 H new ATOM 0 HZ3 LYS A 317 -11.933 0.464 6.029 1.00 32.02 H new ATOM 312 N CYS A 318 -6.704 -0.039 0.331 1.00 23.51 N ATOM 313 CA CYS A 318 -5.548 0.832 0.497 1.00 4.12 C ATOM 314 C CYS A 318 -5.357 1.722 -0.729 1.00 12.15 C ATOM 315 O CYS A 318 -5.662 1.321 -1.852 1.00 64.13 O ATOM 316 CB CYS A 318 -4.286 0.001 0.738 1.00 51.22 C ATOM 317 SG CYS A 318 -2.792 0.993 1.058 1.00 62.21 S ATOM 0 H CYS A 318 -6.488 -0.955 -0.062 1.00 23.51 H new ATOM 0 HA CYS A 318 -5.726 1.469 1.363 1.00 4.12 H new ATOM 0 HB2 CYS A 318 -4.457 -0.662 1.586 1.00 51.22 H new ATOM 0 HB3 CYS A 318 -4.109 -0.632 -0.131 1.00 51.22 H new ATOM 0 HG CYS A 318 -1.799 0.516 0.368 1.00 62.21 H new ATOM 322 N ARG A 319 -4.852 2.930 -0.503 1.00 34.23 N ATOM 323 CA ARG A 319 -4.622 3.877 -1.588 1.00 12.13 C ATOM 324 C ARG A 319 -3.174 3.815 -2.065 1.00 1.31 C ATOM 325 O ARG A 319 -2.623 4.809 -2.539 1.00 23.12 O ATOM 326 CB ARG A 319 -4.961 5.298 -1.133 1.00 72.34 C ATOM 327 CG ARG A 319 -6.441 5.513 -0.860 1.00 1.04 C ATOM 328 CD ARG A 319 -7.248 5.536 -2.148 1.00 71.32 C ATOM 329 NE ARG A 319 -6.913 6.686 -2.984 1.00 5.41 N ATOM 330 CZ ARG A 319 -7.575 7.009 -4.090 1.00 24.23 C ATOM 331 NH1 ARG A 319 -8.602 6.273 -4.490 1.00 52.33 N ATOM 332 NH2 ARG A 319 -7.209 8.071 -4.796 1.00 53.31 N ATOM 0 H ARG A 319 -4.594 3.276 0.421 1.00 34.23 H new ATOM 0 HA ARG A 319 -5.272 3.605 -2.419 1.00 12.13 H new ATOM 0 HB2 ARG A 319 -4.397 5.525 -0.229 1.00 72.34 H new ATOM 0 HB3 ARG A 319 -4.635 6.003 -1.898 1.00 72.34 H new ATOM 0 HG2 ARG A 319 -6.811 4.719 -0.212 1.00 1.04 H new ATOM 0 HG3 ARG A 319 -6.581 6.452 -0.325 1.00 1.04 H new ATOM 0 HD2 ARG A 319 -7.066 4.617 -2.706 1.00 71.32 H new ATOM 0 HD3 ARG A 319 -8.311 5.559 -1.909 1.00 71.32 H new ATOM 0 HE ARG A 319 -6.128 7.273 -2.703 1.00 5.41 H new ATOM 0 HH11 ARG A 319 -8.886 5.457 -3.949 1.00 52.33 H new ATOM 0 HH12 ARG A 319 -9.109 6.523 -5.339 1.00 52.33 H new ATOM 0 HH21 ARG A 319 -6.419 8.640 -4.490 1.00 53.31 H new ATOM 0 HH22 ARG A 319 -7.717 8.319 -5.645 1.00 53.31 H new ATOM 346 N PHE A 320 -2.563 2.643 -1.935 1.00 31.43 N ATOM 347 CA PHE A 320 -1.178 2.452 -2.351 1.00 44.41 C ATOM 348 C PHE A 320 -0.973 1.057 -2.934 1.00 43.43 C ATOM 349 O PHE A 320 -1.873 0.218 -2.898 1.00 12.15 O ATOM 350 CB PHE A 320 -0.234 2.666 -1.166 1.00 43.14 C ATOM 351 CG PHE A 320 0.333 4.056 -1.095 1.00 72.23 C ATOM 352 CD1 PHE A 320 -0.443 5.113 -0.648 1.00 73.24 C ATOM 353 CD2 PHE A 320 1.643 4.304 -1.475 1.00 13.13 C ATOM 354 CE1 PHE A 320 0.075 6.392 -0.583 1.00 31.52 C ATOM 355 CE2 PHE A 320 2.167 5.582 -1.411 1.00 35.24 C ATOM 356 CZ PHE A 320 1.383 6.627 -0.963 1.00 73.41 C ATOM 0 H PHE A 320 -3.005 1.810 -1.545 1.00 31.43 H new ATOM 0 HA PHE A 320 -0.952 3.186 -3.124 1.00 44.41 H new ATOM 0 HB2 PHE A 320 -0.770 2.453 -0.241 1.00 43.14 H new ATOM 0 HB3 PHE A 320 0.586 1.951 -1.231 1.00 43.14 H new ATOM 0 HD1 PHE A 320 -1.465 4.935 -0.347 1.00 73.24 H new ATOM 0 HD2 PHE A 320 2.261 3.490 -1.825 1.00 13.13 H new ATOM 0 HE1 PHE A 320 -0.542 7.208 -0.236 1.00 31.52 H new ATOM 0 HE2 PHE A 320 3.189 5.763 -1.711 1.00 35.24 H new ATOM 0 HZ PHE A 320 1.791 7.626 -0.910 1.00 73.41 H new ATOM 366 N PHE A 321 0.219 0.817 -3.472 1.00 11.11 N ATOM 367 CA PHE A 321 0.544 -0.476 -4.065 1.00 14.30 C ATOM 368 C PHE A 321 1.136 -1.419 -3.022 1.00 2.43 C ATOM 369 O PHE A 321 2.133 -1.098 -2.374 1.00 2.42 O ATOM 370 CB PHE A 321 1.526 -0.296 -5.224 1.00 75.53 C ATOM 371 CG PHE A 321 1.577 -1.475 -6.154 1.00 61.02 C ATOM 372 CD1 PHE A 321 0.720 -1.555 -7.239 1.00 31.31 C ATOM 373 CD2 PHE A 321 2.483 -2.502 -5.943 1.00 0.04 C ATOM 374 CE1 PHE A 321 0.764 -2.640 -8.095 1.00 45.44 C ATOM 375 CE2 PHE A 321 2.533 -3.588 -6.796 1.00 15.30 C ATOM 376 CZ PHE A 321 1.673 -3.656 -7.874 1.00 33.51 C ATOM 0 H PHE A 321 0.975 1.500 -3.510 1.00 11.11 H new ATOM 0 HA PHE A 321 -0.378 -0.916 -4.445 1.00 14.30 H new ATOM 0 HB2 PHE A 321 1.248 0.592 -5.791 1.00 75.53 H new ATOM 0 HB3 PHE A 321 2.523 -0.118 -4.821 1.00 75.53 H new ATOM 0 HD1 PHE A 321 0.010 -0.761 -7.418 1.00 31.31 H new ATOM 0 HD2 PHE A 321 3.158 -2.453 -5.102 1.00 0.04 H new ATOM 0 HE1 PHE A 321 0.088 -2.693 -8.936 1.00 45.44 H new ATOM 0 HE2 PHE A 321 3.243 -4.382 -6.620 1.00 15.30 H new ATOM 0 HZ PHE A 321 1.711 -4.503 -8.544 1.00 33.51 H new ATOM 386 N HIS A 322 0.517 -2.583 -2.866 1.00 35.33 N ATOM 387 CA HIS A 322 0.982 -3.575 -1.903 1.00 31.03 C ATOM 388 C HIS A 322 1.962 -4.546 -2.552 1.00 63.55 C ATOM 389 O HIS A 322 1.963 -4.745 -3.768 1.00 43.52 O ATOM 390 CB HIS A 322 -0.202 -4.343 -1.316 1.00 12.21 C ATOM 391 CG HIS A 322 -0.830 -3.666 -0.135 1.00 63.13 C ATOM 392 ND1 HIS A 322 -0.531 -3.999 1.169 1.00 11.30 N ATOM 393 CD2 HIS A 322 -1.744 -2.670 -0.068 1.00 44.54 C ATOM 394 CE1 HIS A 322 -1.235 -3.237 1.987 1.00 30.33 C ATOM 395 NE2 HIS A 322 -1.978 -2.421 1.261 1.00 73.42 N ATOM 0 H HIS A 322 -0.309 -2.864 -3.394 1.00 35.33 H new ATOM 0 HA HIS A 322 1.498 -3.049 -1.100 1.00 31.03 H new ATOM 0 HB2 HIS A 322 -0.957 -4.478 -2.091 1.00 12.21 H new ATOM 0 HB3 HIS A 322 0.132 -5.337 -1.019 1.00 12.21 H new ATOM 0 HD1 HIS A 322 0.130 -4.720 1.457 1.00 11.30 H new ATOM 0 HD2 HIS A 322 -2.204 -2.165 -0.905 1.00 44.54 H new ATOM 0 HE1 HIS A 322 -1.208 -3.275 3.066 1.00 30.33 H new ATOM 404 N PRO A 323 2.817 -5.168 -1.727 1.00 3.34 N ATOM 405 CA PRO A 323 3.817 -6.128 -2.200 1.00 24.14 C ATOM 406 C PRO A 323 3.188 -7.430 -2.685 1.00 34.05 C ATOM 407 O PRO A 323 3.683 -8.060 -3.618 1.00 44.50 O ATOM 408 CB PRO A 323 4.680 -6.381 -0.960 1.00 64.02 C ATOM 409 CG PRO A 323 3.785 -6.083 0.192 1.00 61.01 C ATOM 410 CD PRO A 323 2.873 -4.979 -0.267 1.00 14.21 C ATOM 0 HA PRO A 323 4.375 -5.746 -3.055 1.00 24.14 H new ATOM 0 HB2 PRO A 323 5.036 -7.411 -0.929 1.00 64.02 H new ATOM 0 HB3 PRO A 323 5.561 -5.739 -0.953 1.00 64.02 H new ATOM 0 HG2 PRO A 323 3.214 -6.966 0.481 1.00 61.01 H new ATOM 0 HG3 PRO A 323 4.361 -5.776 1.065 1.00 61.01 H new ATOM 0 HD2 PRO A 323 1.885 -5.059 0.187 1.00 14.21 H new ATOM 0 HD3 PRO A 323 3.266 -3.997 -0.004 1.00 14.21 H new ATOM 418 N GLU A 324 2.093 -7.827 -2.044 1.00 1.12 N ATOM 419 CA GLU A 324 1.397 -9.054 -2.410 1.00 72.35 C ATOM 420 C GLU A 324 0.093 -8.743 -3.141 1.00 5.55 C ATOM 421 O GLU A 324 -0.387 -9.542 -3.944 1.00 24.12 O ATOM 422 CB GLU A 324 1.108 -9.895 -1.165 1.00 60.13 C ATOM 423 CG GLU A 324 2.352 -10.246 -0.366 1.00 40.43 C ATOM 424 CD GLU A 324 3.008 -11.528 -0.841 1.00 14.45 C ATOM 425 OE1 GLU A 324 2.287 -12.533 -1.017 1.00 3.40 O ATOM 426 OE2 GLU A 324 4.241 -11.528 -1.034 1.00 24.04 O ATOM 0 H GLU A 324 1.669 -7.317 -1.269 1.00 1.12 H new ATOM 0 HA GLU A 324 2.043 -9.621 -3.080 1.00 72.35 H new ATOM 0 HB2 GLU A 324 0.415 -9.352 -0.523 1.00 60.13 H new ATOM 0 HB3 GLU A 324 0.608 -10.816 -1.467 1.00 60.13 H new ATOM 0 HG2 GLU A 324 3.068 -9.428 -0.438 1.00 40.43 H new ATOM 0 HG3 GLU A 324 2.087 -10.346 0.687 1.00 40.43 H new