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 -167:sc= -12.2! USER MOD Set 1.2: A 312 CYS SG : rot -178:sc= -0.0906 USER MOD Set 1.3: A 318 CYS SG : rot -131:sc= -6.13! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -2.07 K(o=-20,f=-28!) USER MOD Single : A 301 HIS : no HD1:sc=-0.00704 X(o=-0.007,f=0) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.5) 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+ -143:sc= -0.148 (180deg=-1.65!) 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 6.911 9.873 -3.004 1.00 25.13 N ATOM 13 CA GLU A 300 6.904 8.498 -3.489 1.00 64.12 C ATOM 14 C GLU A 300 5.517 7.878 -3.347 1.00 24.22 C ATOM 15 O GLU A 300 5.340 6.880 -2.647 1.00 12.31 O ATOM 16 CB GLU A 300 7.931 7.659 -2.726 1.00 20.34 C ATOM 17 CG GLU A 300 7.817 7.783 -1.216 1.00 34.34 C ATOM 18 CD GLU A 300 8.612 8.950 -0.664 1.00 51.12 C ATOM 19 OE1 GLU A 300 9.691 9.247 -1.219 1.00 21.54 O ATOM 20 OE2 GLU A 300 8.156 9.567 0.321 1.00 31.21 O ATOM 0 HA GLU A 300 7.170 8.511 -4.546 1.00 64.12 H new ATOM 0 HB2 GLU A 300 7.813 6.612 -3.006 1.00 20.34 H new ATOM 0 HB3 GLU A 300 8.933 7.960 -3.032 1.00 20.34 H new ATOM 0 HG2 GLU A 300 6.768 7.901 -0.943 1.00 34.34 H new ATOM 0 HG3 GLU A 300 8.165 6.860 -0.752 1.00 34.34 H new ATOM 28 N HIS A 301 4.537 8.476 -4.015 1.00 54.34 N ATOM 29 CA HIS A 301 3.165 7.983 -3.964 1.00 13.50 C ATOM 30 C HIS A 301 3.041 6.646 -4.687 1.00 34.41 C ATOM 31 O HIS A 301 2.315 5.755 -4.244 1.00 52.14 O ATOM 32 CB HIS A 301 2.211 9.003 -4.586 1.00 55.24 C ATOM 33 CG HIS A 301 2.042 10.245 -3.766 1.00 23.22 C ATOM 34 ND1 HIS A 301 1.267 11.312 -4.167 1.00 2.54 N ATOM 35 CD2 HIS A 301 2.553 10.585 -2.559 1.00 64.44 C ATOM 36 CE1 HIS A 301 1.310 12.256 -3.243 1.00 42.10 C ATOM 37 NE2 HIS A 301 2.084 11.839 -2.257 1.00 14.01 N ATOM 0 H HIS A 301 4.667 9.303 -4.598 1.00 54.34 H new ATOM 0 HA HIS A 301 2.896 7.836 -2.918 1.00 13.50 H new ATOM 0 HB2 HIS A 301 2.580 9.278 -5.574 1.00 55.24 H new ATOM 0 HB3 HIS A 301 1.236 8.536 -4.728 1.00 55.24 H new ATOM 0 HD2 HIS A 301 3.208 9.982 -1.948 1.00 64.44 H new ATOM 0 HE1 HIS A 301 0.799 13.207 -3.287 1.00 42.10 H new ATOM 0 HE2 HIS A 301 2.298 12.364 -1.409 1.00 14.01 H new ATOM 46 N ARG A 302 3.753 6.512 -5.801 1.00 53.20 N ATOM 47 CA ARG A 302 3.720 5.284 -6.586 1.00 4.11 C ATOM 48 C ARG A 302 5.093 4.618 -6.610 1.00 20.12 C ATOM 49 O ARG A 302 5.203 3.403 -6.779 1.00 0.30 O ATOM 50 CB ARG A 302 3.260 5.579 -8.015 1.00 32.33 C ATOM 51 CG ARG A 302 3.938 6.789 -8.636 1.00 14.23 C ATOM 52 CD ARG A 302 3.608 6.914 -10.115 1.00 42.20 C ATOM 53 NE ARG A 302 4.130 8.152 -10.689 1.00 75.32 N ATOM 54 CZ ARG A 302 3.841 8.572 -11.916 1.00 34.42 C ATOM 55 NH1 ARG A 302 3.038 7.857 -12.693 1.00 24.01 N ATOM 56 NH2 ARG A 302 4.354 9.709 -12.367 1.00 71.23 N ATOM 0 H ARG A 302 4.360 7.239 -6.180 1.00 53.20 H new ATOM 0 HA ARG A 302 3.011 4.601 -6.117 1.00 4.11 H new ATOM 0 HB2 ARG A 302 3.454 4.705 -8.637 1.00 32.33 H new ATOM 0 HB3 ARG A 302 2.182 5.738 -8.015 1.00 32.33 H new ATOM 0 HG2 ARG A 302 3.622 7.692 -8.114 1.00 14.23 H new ATOM 0 HG3 ARG A 302 5.017 6.708 -8.508 1.00 14.23 H new ATOM 0 HD2 ARG A 302 4.023 6.062 -10.653 1.00 42.20 H new ATOM 0 HD3 ARG A 302 2.527 6.879 -10.250 1.00 42.20 H new ATOM 0 HE ARG A 302 4.750 8.725 -10.117 1.00 75.32 H new ATOM 0 HH11 ARG A 302 2.641 6.983 -12.349 1.00 24.01 H new ATOM 0 HH12 ARG A 302 2.818 8.182 -13.635 1.00 24.01 H new ATOM 0 HH21 ARG A 302 4.971 10.262 -11.772 1.00 71.23 H new ATOM 0 HH22 ARG A 302 4.132 10.031 -13.309 1.00 71.23 H new ATOM 70 N LYS A 303 6.138 5.421 -6.440 1.00 12.02 N ATOM 71 CA LYS A 303 7.504 4.911 -6.441 1.00 33.02 C ATOM 72 C LYS A 303 7.654 3.755 -5.457 1.00 75.11 C ATOM 73 O LYS A 303 7.924 2.622 -5.854 1.00 44.14 O ATOM 74 CB LYS A 303 8.487 6.028 -6.085 1.00 4.10 C ATOM 75 CG LYS A 303 8.390 7.238 -6.998 1.00 61.22 C ATOM 76 CD LYS A 303 8.653 6.865 -8.448 1.00 31.04 C ATOM 77 CE LYS A 303 8.966 8.092 -9.291 1.00 32.42 C ATOM 78 NZ LYS A 303 7.728 8.787 -9.739 1.00 53.10 N ATOM 0 H LYS A 303 6.065 6.429 -6.300 1.00 12.02 H new ATOM 0 HA LYS A 303 7.727 4.544 -7.443 1.00 33.02 H new ATOM 0 HB2 LYS A 303 8.308 6.344 -5.057 1.00 4.10 H new ATOM 0 HB3 LYS A 303 9.502 5.633 -6.125 1.00 4.10 H new ATOM 0 HG2 LYS A 303 7.399 7.683 -6.910 1.00 61.22 H new ATOM 0 HG3 LYS A 303 9.108 7.994 -6.680 1.00 61.22 H new ATOM 0 HD2 LYS A 303 9.487 6.165 -8.499 1.00 31.04 H new ATOM 0 HD3 LYS A 303 7.782 6.354 -8.857 1.00 31.04 H new ATOM 0 HE2 LYS A 303 9.581 8.782 -8.714 1.00 32.42 H new ATOM 0 HE3 LYS A 303 9.551 7.795 -10.161 1.00 32.42 H new ATOM 0 HZ1 LYS A 303 7.984 9.617 -10.310 1.00 53.10 H new ATOM 0 HZ2 LYS A 303 7.153 8.137 -10.311 1.00 53.10 H new ATOM 0 HZ3 LYS A 303 7.182 9.093 -8.909 1.00 53.10 H new ATOM 92 N GLN A 304 7.474 4.049 -4.173 1.00 41.04 N ATOM 93 CA GLN A 304 7.589 3.033 -3.134 1.00 71.21 C ATOM 94 C GLN A 304 6.237 2.385 -2.854 1.00 52.05 C ATOM 95 O GLN A 304 5.181 2.931 -3.175 1.00 42.24 O ATOM 96 CB GLN A 304 8.149 3.647 -1.850 1.00 54.40 C ATOM 97 CG GLN A 304 9.668 3.666 -1.797 1.00 13.55 C ATOM 98 CD GLN A 304 10.241 2.465 -1.072 1.00 23.03 C ATOM 99 OE1 GLN A 304 10.835 1.579 -1.687 1.00 42.33 O ATOM 100 NE2 GLN A 304 10.067 2.428 0.244 1.00 13.22 N ATOM 0 H GLN A 304 7.248 4.982 -3.828 1.00 41.04 H new ATOM 0 HA GLN A 304 8.274 2.263 -3.489 1.00 71.21 H new ATOM 0 HB2 GLN A 304 7.778 4.667 -1.753 1.00 54.40 H new ATOM 0 HB3 GLN A 304 7.771 3.087 -0.995 1.00 54.40 H new ATOM 0 HG2 GLN A 304 10.063 3.695 -2.813 1.00 13.55 H new ATOM 0 HG3 GLN A 304 9.999 4.578 -1.300 1.00 13.55 H new ATOM 0 HE21 GLN A 304 9.568 3.184 0.714 1.00 13.22 H new ATOM 0 HE22 GLN A 304 10.432 1.644 0.785 1.00 13.22 H new ATOM 109 N PRO A 305 6.267 1.192 -2.242 1.00 61.02 N ATOM 110 CA PRO A 305 5.052 0.444 -1.906 1.00 21.13 C ATOM 111 C PRO A 305 4.254 1.107 -0.788 1.00 71.14 C ATOM 112 O PRO A 305 4.572 2.216 -0.358 1.00 54.23 O ATOM 113 CB PRO A 305 5.588 -0.915 -1.447 1.00 13.42 C ATOM 114 CG PRO A 305 6.970 -0.634 -0.967 1.00 61.43 C ATOM 115 CD PRO A 305 7.490 0.482 -1.831 1.00 34.23 C ATOM 0 HA PRO A 305 4.364 0.384 -2.749 1.00 21.13 H new ATOM 0 HB2 PRO A 305 4.971 -1.336 -0.653 1.00 13.42 H new ATOM 0 HB3 PRO A 305 5.592 -1.636 -2.265 1.00 13.42 H new ATOM 0 HG2 PRO A 305 6.967 -0.345 0.084 1.00 61.43 H new ATOM 0 HG3 PRO A 305 7.600 -1.519 -1.052 1.00 61.43 H new ATOM 0 HD2 PRO A 305 8.168 1.134 -1.280 1.00 34.23 H new ATOM 0 HD3 PRO A 305 8.042 0.101 -2.690 1.00 34.23 H new ATOM 123 N CYS A 306 3.216 0.421 -0.321 1.00 62.34 N ATOM 124 CA CYS A 306 2.372 0.942 0.746 1.00 12.53 C ATOM 125 C CYS A 306 3.214 1.384 1.940 1.00 63.33 C ATOM 126 O CYS A 306 4.358 0.963 2.114 1.00 61.55 O ATOM 127 CB CYS A 306 1.358 -0.116 1.187 1.00 45.21 C ATOM 128 SG CYS A 306 -0.368 0.288 0.768 1.00 22.10 S ATOM 0 H CYS A 306 2.940 -0.498 -0.666 1.00 62.34 H new ATOM 0 HA CYS A 306 1.837 1.810 0.360 1.00 12.53 H new ATOM 0 HB2 CYS A 306 1.619 -1.069 0.726 1.00 45.21 H new ATOM 0 HB3 CYS A 306 1.437 -0.252 2.266 1.00 45.21 H new ATOM 0 HG CYS A 306 -1.169 -0.509 1.412 1.00 22.10 H new ATOM 133 N PRO A 307 2.637 2.253 2.783 1.00 72.44 N ATOM 134 CA PRO A 307 3.316 2.770 3.975 1.00 73.54 C ATOM 135 C PRO A 307 3.499 1.701 5.047 1.00 70.34 C ATOM 136 O PRO A 307 4.475 1.722 5.797 1.00 33.43 O ATOM 137 CB PRO A 307 2.373 3.869 4.471 1.00 22.30 C ATOM 138 CG PRO A 307 1.031 3.479 3.955 1.00 22.51 C ATOM 139 CD PRO A 307 1.276 2.797 2.637 1.00 3.03 C ATOM 0 HA PRO A 307 4.323 3.122 3.750 1.00 73.54 H new ATOM 0 HB2 PRO A 307 2.376 3.931 5.559 1.00 22.30 H new ATOM 0 HB3 PRO A 307 2.673 4.847 4.095 1.00 22.30 H new ATOM 0 HG2 PRO A 307 0.524 2.811 4.652 1.00 22.51 H new ATOM 0 HG3 PRO A 307 0.392 4.353 3.829 1.00 22.51 H new ATOM 0 HD2 PRO A 307 0.546 2.009 2.450 1.00 3.03 H new ATOM 0 HD3 PRO A 307 1.210 3.497 1.804 1.00 3.03 H new ATOM 147 N TYR A 308 2.556 0.768 5.112 1.00 33.25 N ATOM 148 CA TYR A 308 2.613 -0.309 6.094 1.00 15.54 C ATOM 149 C TYR A 308 2.672 -1.670 5.408 1.00 42.31 C ATOM 150 O TYR A 308 3.452 -2.539 5.795 1.00 72.23 O ATOM 151 CB TYR A 308 1.398 -0.246 7.022 1.00 51.40 C ATOM 152 CG TYR A 308 1.431 0.920 7.984 1.00 14.22 C ATOM 153 CD1 TYR A 308 2.348 0.961 9.026 1.00 24.15 C ATOM 154 CD2 TYR A 308 0.544 1.982 7.850 1.00 20.23 C ATOM 155 CE1 TYR A 308 2.381 2.024 9.908 1.00 21.33 C ATOM 156 CE2 TYR A 308 0.571 3.050 8.727 1.00 74.54 C ATOM 157 CZ TYR A 308 1.491 3.066 9.754 1.00 35.41 C ATOM 158 OH TYR A 308 1.521 4.127 10.630 1.00 71.24 O ATOM 0 H TYR A 308 1.743 0.735 4.497 1.00 33.25 H new ATOM 0 HA TYR A 308 3.520 -0.180 6.684 1.00 15.54 H new ATOM 0 HB2 TYR A 308 0.493 -0.182 6.418 1.00 51.40 H new ATOM 0 HB3 TYR A 308 1.337 -1.174 7.591 1.00 51.40 H new ATOM 0 HD1 TYR A 308 3.048 0.148 9.149 1.00 24.15 H new ATOM 0 HD2 TYR A 308 -0.178 1.972 7.047 1.00 20.23 H new ATOM 0 HE1 TYR A 308 3.100 2.039 10.714 1.00 21.33 H new ATOM 0 HE2 TYR A 308 -0.125 3.868 8.609 1.00 74.54 H new ATOM 0 HH TYR A 308 0.830 4.776 10.382 1.00 71.24 H new ATOM 168 N GLY A 309 1.842 -1.846 4.385 1.00 73.24 N ATOM 169 CA GLY A 309 1.815 -3.103 3.659 1.00 41.41 C ATOM 170 C GLY A 309 1.219 -4.232 4.476 1.00 1.42 C ATOM 171 O GLY A 309 0.000 -4.395 4.527 1.00 31.14 O ATOM 0 H GLY A 309 1.188 -1.141 4.046 1.00 73.24 H new ATOM 0 HA2 GLY A 309 1.238 -2.978 2.743 1.00 41.41 H new ATOM 0 HA3 GLY A 309 2.829 -3.370 3.362 1.00 41.41 H new ATOM 175 N LYS A 310 2.080 -5.015 5.117 1.00 44.14 N ATOM 176 CA LYS A 310 1.634 -6.135 5.935 1.00 35.55 C ATOM 177 C LYS A 310 0.927 -5.642 7.194 1.00 3.12 C ATOM 178 O LYS A 310 -0.015 -6.270 7.677 1.00 72.13 O ATOM 179 CB LYS A 310 2.822 -7.020 6.318 1.00 3.04 C ATOM 180 CG LYS A 310 3.976 -6.253 6.940 1.00 10.55 C ATOM 181 CD LYS A 310 4.998 -7.189 7.562 1.00 62.41 C ATOM 182 CE LYS A 310 6.090 -6.420 8.289 1.00 43.42 C ATOM 183 NZ LYS A 310 7.281 -7.271 8.562 1.00 42.13 N ATOM 0 H LYS A 310 3.092 -4.894 5.085 1.00 44.14 H new ATOM 0 HA LYS A 310 0.927 -6.721 5.348 1.00 35.55 H new ATOM 0 HB2 LYS A 310 2.484 -7.784 7.019 1.00 3.04 H new ATOM 0 HB3 LYS A 310 3.179 -7.539 5.429 1.00 3.04 H new ATOM 0 HG2 LYS A 310 4.459 -5.640 6.179 1.00 10.55 H new ATOM 0 HG3 LYS A 310 3.594 -5.573 7.701 1.00 10.55 H new ATOM 0 HD2 LYS A 310 4.499 -7.862 8.260 1.00 62.41 H new ATOM 0 HD3 LYS A 310 5.444 -7.810 6.785 1.00 62.41 H new ATOM 0 HE2 LYS A 310 6.388 -5.560 7.690 1.00 43.42 H new ATOM 0 HE3 LYS A 310 5.697 -6.033 9.229 1.00 43.42 H new ATOM 0 HZ1 LYS A 310 8.002 -6.710 9.059 1.00 42.13 H new ATOM 0 HZ2 LYS A 310 7.002 -8.079 9.155 1.00 42.13 H new ATOM 0 HZ3 LYS A 310 7.672 -7.620 7.664 1.00 42.13 H new ATOM 197 N LYS A 311 1.388 -4.513 7.721 1.00 11.52 N ATOM 198 CA LYS A 311 0.799 -3.932 8.922 1.00 21.23 C ATOM 199 C LYS A 311 -0.426 -3.092 8.576 1.00 31.13 C ATOM 200 O LYS A 311 -1.261 -2.810 9.436 1.00 11.03 O ATOM 201 CB LYS A 311 1.830 -3.071 9.656 1.00 62.52 C ATOM 202 CG LYS A 311 2.962 -3.873 10.276 1.00 75.45 C ATOM 203 CD LYS A 311 4.121 -2.980 10.682 1.00 1.40 C ATOM 204 CE LYS A 311 3.886 -2.347 12.045 1.00 52.30 C ATOM 205 NZ LYS A 311 2.972 -1.174 11.962 1.00 51.04 N ATOM 0 H LYS A 311 2.168 -3.982 7.335 1.00 11.52 H new ATOM 0 HA LYS A 311 0.486 -4.748 9.574 1.00 21.23 H new ATOM 0 HB2 LYS A 311 2.249 -2.347 8.958 1.00 62.52 H new ATOM 0 HB3 LYS A 311 1.326 -2.504 10.439 1.00 62.52 H new ATOM 0 HG2 LYS A 311 2.592 -4.410 11.149 1.00 75.45 H new ATOM 0 HG3 LYS A 311 3.310 -4.622 9.565 1.00 75.45 H new ATOM 0 HD2 LYS A 311 5.041 -3.564 10.705 1.00 1.40 H new ATOM 0 HD3 LYS A 311 4.258 -2.198 9.935 1.00 1.40 H new ATOM 0 HE2 LYS A 311 3.463 -3.089 12.722 1.00 52.30 H new ATOM 0 HE3 LYS A 311 4.840 -2.035 12.470 1.00 52.30 H new ATOM 0 HZ1 LYS A 311 3.285 -0.442 12.631 1.00 51.04 H new ATOM 0 HZ2 LYS A 311 2.988 -0.789 10.996 1.00 51.04 H new ATOM 0 HZ3 LYS A 311 2.004 -1.470 12.201 1.00 51.04 H new ATOM 219 N CYS A 312 -0.529 -2.696 7.312 1.00 64.20 N ATOM 220 CA CYS A 312 -1.652 -1.889 6.851 1.00 31.35 C ATOM 221 C CYS A 312 -2.980 -2.529 7.248 1.00 3.55 C ATOM 222 O CYS A 312 -3.128 -3.751 7.216 1.00 11.31 O ATOM 223 CB CYS A 312 -1.592 -1.713 5.333 1.00 71.52 C ATOM 224 SG CYS A 312 -2.435 -0.218 4.724 1.00 50.23 S ATOM 0 H CYS A 312 0.153 -2.921 6.588 1.00 64.20 H new ATOM 0 HA CYS A 312 -1.583 -0.910 7.326 1.00 31.35 H new ATOM 0 HB2 CYS A 312 -0.548 -1.680 5.023 1.00 71.52 H new ATOM 0 HB3 CYS A 312 -2.038 -2.587 4.859 1.00 71.52 H new ATOM 0 HG CYS A 312 -2.364 -0.178 3.427 1.00 50.23 H new ATOM 229 N THR A 313 -3.944 -1.693 7.623 1.00 23.33 N ATOM 230 CA THR A 313 -5.258 -2.175 8.027 1.00 34.44 C ATOM 231 C THR A 313 -6.181 -2.329 6.824 1.00 34.21 C ATOM 232 O THR A 313 -7.040 -3.212 6.797 1.00 43.54 O ATOM 233 CB THR A 313 -5.916 -1.226 9.047 1.00 70.04 C ATOM 234 OG1 THR A 313 -6.088 0.072 8.467 1.00 41.01 O ATOM 235 CG2 THR A 313 -5.072 -1.116 10.307 1.00 24.32 C ATOM 0 H THR A 313 -3.838 -0.679 7.655 1.00 23.33 H new ATOM 0 HA THR A 313 -5.108 -3.149 8.493 1.00 34.44 H new ATOM 0 HB THR A 313 -6.890 -1.636 9.316 1.00 70.04 H new ATOM 0 HG1 THR A 313 -6.508 0.669 9.121 1.00 41.01 H new ATOM 0 HG21 THR A 313 -5.557 -0.441 11.012 1.00 24.32 H new ATOM 0 HG22 THR A 313 -4.967 -2.101 10.762 1.00 24.32 H new ATOM 0 HG23 THR A 313 -4.086 -0.727 10.052 1.00 24.32 H new ATOM 243 N TYR A 314 -5.999 -1.466 5.831 1.00 73.32 N ATOM 244 CA TYR A 314 -6.818 -1.505 4.625 1.00 64.53 C ATOM 245 C TYR A 314 -6.668 -2.844 3.908 1.00 31.12 C ATOM 246 O TYR A 314 -7.647 -3.554 3.685 1.00 73.52 O ATOM 247 CB TYR A 314 -6.430 -0.364 3.683 1.00 71.21 C ATOM 248 CG TYR A 314 -6.307 0.975 4.373 1.00 5.24 C ATOM 249 CD1 TYR A 314 -7.293 1.425 5.242 1.00 11.01 C ATOM 250 CD2 TYR A 314 -5.202 1.791 4.158 1.00 72.42 C ATOM 251 CE1 TYR A 314 -7.185 2.648 5.874 1.00 5.44 C ATOM 252 CE2 TYR A 314 -5.085 3.015 4.787 1.00 65.10 C ATOM 253 CZ TYR A 314 -6.078 3.440 5.644 1.00 74.51 C ATOM 254 OH TYR A 314 -5.966 4.658 6.273 1.00 41.20 O ATOM 0 H TYR A 314 -5.292 -0.731 5.837 1.00 73.32 H new ATOM 0 HA TYR A 314 -7.860 -1.386 4.920 1.00 64.53 H new ATOM 0 HB2 TYR A 314 -5.481 -0.606 3.205 1.00 71.21 H new ATOM 0 HB3 TYR A 314 -7.175 -0.288 2.891 1.00 71.21 H new ATOM 0 HD1 TYR A 314 -8.159 0.807 5.427 1.00 11.01 H new ATOM 0 HD2 TYR A 314 -4.422 1.462 3.488 1.00 72.42 H new ATOM 0 HE1 TYR A 314 -7.962 2.983 6.545 1.00 5.44 H new ATOM 0 HE2 TYR A 314 -4.220 3.636 4.608 1.00 65.10 H new ATOM 0 HH TYR A 314 -5.128 5.089 6.004 1.00 41.20 H new ATOM 264 N GLY A 315 -5.433 -3.182 3.551 1.00 43.14 N ATOM 265 CA GLY A 315 -5.176 -4.434 2.864 1.00 65.14 C ATOM 266 C GLY A 315 -5.658 -4.417 1.427 1.00 55.01 C ATOM 267 O GLY A 315 -4.866 -4.244 0.501 1.00 44.22 O ATOM 0 H GLY A 315 -4.606 -2.611 3.725 1.00 43.14 H new ATOM 0 HA2 GLY A 315 -4.106 -4.642 2.883 1.00 65.14 H new ATOM 0 HA3 GLY A 315 -5.668 -5.246 3.399 1.00 65.14 H new ATOM 271 N ILE A 316 -6.961 -4.599 1.240 1.00 14.42 N ATOM 272 CA ILE A 316 -7.548 -4.604 -0.094 1.00 41.22 C ATOM 273 C ILE A 316 -8.146 -3.244 -0.437 1.00 42.42 C ATOM 274 O ILE A 316 -8.326 -2.910 -1.608 1.00 55.45 O ATOM 275 CB ILE A 316 -8.642 -5.680 -0.224 1.00 63.22 C ATOM 276 CG1 ILE A 316 -8.099 -7.045 0.205 1.00 4.30 C ATOM 277 CG2 ILE A 316 -9.162 -5.737 -1.653 1.00 12.34 C ATOM 278 CD1 ILE A 316 -9.160 -8.119 0.286 1.00 31.32 C ATOM 0 H ILE A 316 -7.630 -4.745 1.996 1.00 14.42 H new ATOM 0 HA ILE A 316 -6.742 -4.831 -0.792 1.00 41.22 H new ATOM 0 HB ILE A 316 -9.470 -5.416 0.434 1.00 63.22 H new ATOM 0 HG12 ILE A 316 -7.329 -7.359 -0.500 1.00 4.30 H new ATOM 0 HG13 ILE A 316 -7.619 -6.946 1.178 1.00 4.30 H new ATOM 0 HG21 ILE A 316 -9.935 -6.502 -1.729 1.00 12.34 H new ATOM 0 HG22 ILE A 316 -9.582 -4.769 -1.926 1.00 12.34 H new ATOM 0 HG23 ILE A 316 -8.342 -5.981 -2.329 1.00 12.34 H new ATOM 0 HD11 ILE A 316 -8.703 -9.059 0.596 1.00 31.32 H new ATOM 0 HD12 ILE A 316 -9.918 -7.827 1.013 1.00 31.32 H new ATOM 0 HD13 ILE A 316 -9.624 -8.246 -0.692 1.00 31.32 H new ATOM 290 N LYS A 317 -8.450 -2.460 0.592 1.00 23.52 N ATOM 291 CA LYS A 317 -9.024 -1.134 0.402 1.00 74.13 C ATOM 292 C LYS A 317 -7.959 -0.053 0.549 1.00 5.12 C ATOM 293 O LYS A 317 -8.246 1.061 0.989 1.00 71.15 O ATOM 294 CB LYS A 317 -10.152 -0.895 1.409 1.00 44.42 C ATOM 295 CG LYS A 317 -9.692 -0.931 2.856 1.00 31.40 C ATOM 296 CD LYS A 317 -10.867 -1.061 3.811 1.00 60.11 C ATOM 297 CE LYS A 317 -11.332 -2.505 3.930 1.00 43.51 C ATOM 298 NZ LYS A 317 -12.422 -2.655 4.933 1.00 72.22 N ATOM 0 H LYS A 317 -8.308 -2.721 1.568 1.00 23.52 H new ATOM 0 HA LYS A 317 -9.430 -1.083 -0.608 1.00 74.13 H new ATOM 0 HB2 LYS A 317 -10.610 0.073 1.206 1.00 44.42 H new ATOM 0 HB3 LYS A 317 -10.924 -1.650 1.263 1.00 44.42 H new ATOM 0 HG2 LYS A 317 -9.009 -1.768 3.001 1.00 31.40 H new ATOM 0 HG3 LYS A 317 -9.135 -0.022 3.084 1.00 31.40 H new ATOM 0 HD2 LYS A 317 -10.581 -0.688 4.794 1.00 60.11 H new ATOM 0 HD3 LYS A 317 -11.692 -0.440 3.462 1.00 60.11 H new ATOM 0 HE2 LYS A 317 -11.681 -2.855 2.959 1.00 43.51 H new ATOM 0 HE3 LYS A 317 -10.489 -3.136 4.212 1.00 43.51 H new ATOM 0 HZ1 LYS A 317 -12.711 -3.653 4.985 1.00 72.22 H new ATOM 0 HZ2 LYS A 317 -12.081 -2.345 5.865 1.00 72.22 H new ATOM 0 HZ3 LYS A 317 -13.236 -2.073 4.651 1.00 72.22 H new ATOM 312 N CYS A 318 -6.727 -0.388 0.178 1.00 13.22 N ATOM 313 CA CYS A 318 -5.618 0.554 0.268 1.00 52.11 C ATOM 314 C CYS A 318 -5.449 1.321 -1.040 1.00 42.14 C ATOM 315 O CYS A 318 -5.655 0.774 -2.124 1.00 11.02 O ATOM 316 CB CYS A 318 -4.322 -0.183 0.611 1.00 12.02 C ATOM 317 SG CYS A 318 -2.899 0.915 0.909 1.00 32.44 S ATOM 0 H CYS A 318 -6.472 -1.305 -0.188 1.00 13.22 H new ATOM 0 HA CYS A 318 -5.843 1.267 1.061 1.00 52.11 H new ATOM 0 HB2 CYS A 318 -4.488 -0.794 1.498 1.00 12.02 H new ATOM 0 HB3 CYS A 318 -4.077 -0.864 -0.204 1.00 12.02 H new ATOM 0 HG CYS A 318 -1.879 0.501 0.217 1.00 32.44 H new ATOM 322 N ARG A 319 -5.072 2.591 -0.931 1.00 24.21 N ATOM 323 CA ARG A 319 -4.875 3.433 -2.104 1.00 52.43 C ATOM 324 C ARG A 319 -3.489 3.216 -2.704 1.00 1.33 C ATOM 325 O ARG A 319 -3.299 3.335 -3.914 1.00 42.33 O ATOM 326 CB ARG A 319 -5.059 4.907 -1.737 1.00 24.02 C ATOM 327 CG ARG A 319 -5.634 5.749 -2.864 1.00 32.30 C ATOM 328 CD ARG A 319 -7.069 5.354 -3.178 1.00 23.52 C ATOM 329 NE ARG A 319 -7.754 6.367 -3.976 1.00 25.20 N ATOM 330 CZ ARG A 319 -8.929 6.170 -4.563 1.00 21.44 C ATOM 331 NH1 ARG A 319 -9.547 5.003 -4.440 1.00 50.15 N ATOM 332 NH2 ARG A 319 -9.489 7.141 -5.273 1.00 24.22 N ATOM 0 H ARG A 319 -4.897 3.059 -0.042 1.00 24.21 H new ATOM 0 HA ARG A 319 -5.621 3.155 -2.848 1.00 52.43 H new ATOM 0 HB2 ARG A 319 -5.717 4.977 -0.871 1.00 24.02 H new ATOM 0 HB3 ARG A 319 -4.096 5.322 -1.440 1.00 24.02 H new ATOM 0 HG2 ARG A 319 -5.598 6.803 -2.587 1.00 32.30 H new ATOM 0 HG3 ARG A 319 -5.020 5.632 -3.757 1.00 32.30 H new ATOM 0 HD2 ARG A 319 -7.075 4.405 -3.715 1.00 23.52 H new ATOM 0 HD3 ARG A 319 -7.614 5.197 -2.247 1.00 23.52 H new ATOM 0 HE ARG A 319 -7.305 7.276 -4.089 1.00 25.20 H new ATOM 0 HH11 ARG A 319 -9.120 4.255 -3.894 1.00 50.15 H new ATOM 0 HH12 ARG A 319 -10.449 4.854 -4.892 1.00 50.15 H new ATOM 0 HH21 ARG A 319 -9.017 8.040 -5.369 1.00 24.22 H new ATOM 0 HH22 ARG A 319 -10.391 6.988 -5.723 1.00 24.22 H new ATOM 346 N PHE A 320 -2.523 2.898 -1.848 1.00 33.20 N ATOM 347 CA PHE A 320 -1.154 2.666 -2.292 1.00 61.44 C ATOM 348 C PHE A 320 -1.003 1.265 -2.879 1.00 43.24 C ATOM 349 O PHE A 320 -1.928 0.455 -2.827 1.00 22.53 O ATOM 350 CB PHE A 320 -0.179 2.851 -1.128 1.00 20.43 C ATOM 351 CG PHE A 320 0.426 4.224 -1.065 1.00 21.10 C ATOM 352 CD1 PHE A 320 -0.376 5.342 -0.902 1.00 70.02 C ATOM 353 CD2 PHE A 320 1.797 4.397 -1.168 1.00 71.21 C ATOM 354 CE1 PHE A 320 0.178 6.607 -0.845 1.00 22.31 C ATOM 355 CE2 PHE A 320 2.357 5.659 -1.111 1.00 50.21 C ATOM 356 CZ PHE A 320 1.546 6.765 -0.948 1.00 44.52 C ATOM 0 H PHE A 320 -2.663 2.795 -0.843 1.00 33.20 H new ATOM 0 HA PHE A 320 -0.923 3.394 -3.069 1.00 61.44 H new ATOM 0 HB2 PHE A 320 -0.700 2.649 -0.192 1.00 20.43 H new ATOM 0 HB3 PHE A 320 0.620 2.114 -1.213 1.00 20.43 H new ATOM 0 HD1 PHE A 320 -1.446 5.224 -0.819 1.00 70.02 H new ATOM 0 HD2 PHE A 320 2.436 3.535 -1.294 1.00 71.21 H new ATOM 0 HE1 PHE A 320 -0.458 7.471 -0.720 1.00 22.31 H new ATOM 0 HE2 PHE A 320 3.427 5.780 -1.194 1.00 50.21 H new ATOM 0 HZ PHE A 320 1.981 7.752 -0.901 1.00 44.52 H new ATOM 366 N PHE A 321 0.170 0.988 -3.439 1.00 43.42 N ATOM 367 CA PHE A 321 0.444 -0.313 -4.038 1.00 55.10 C ATOM 368 C PHE A 321 1.031 -1.273 -3.008 1.00 22.01 C ATOM 369 O PHE A 321 2.041 -0.975 -2.369 1.00 40.54 O ATOM 370 CB PHE A 321 1.405 -0.163 -5.219 1.00 0.22 C ATOM 371 CG PHE A 321 1.338 -1.302 -6.195 1.00 73.21 C ATOM 372 CD1 PHE A 321 0.356 -1.338 -7.172 1.00 12.20 C ATOM 373 CD2 PHE A 321 2.256 -2.338 -6.136 1.00 2.03 C ATOM 374 CE1 PHE A 321 0.291 -2.385 -8.072 1.00 43.33 C ATOM 375 CE2 PHE A 321 2.197 -3.387 -7.033 1.00 71.14 C ATOM 376 CZ PHE A 321 1.213 -3.411 -8.002 1.00 75.11 C ATOM 0 H PHE A 321 0.946 1.648 -3.490 1.00 43.42 H new ATOM 0 HA PHE A 321 -0.499 -0.725 -4.397 1.00 55.10 H new ATOM 0 HB2 PHE A 321 1.182 0.767 -5.742 1.00 0.22 H new ATOM 0 HB3 PHE A 321 2.424 -0.079 -4.840 1.00 0.22 H new ATOM 0 HD1 PHE A 321 -0.367 -0.538 -7.231 1.00 12.20 H new ATOM 0 HD2 PHE A 321 3.027 -2.325 -5.380 1.00 2.03 H new ATOM 0 HE1 PHE A 321 -0.479 -2.401 -8.829 1.00 43.33 H new ATOM 0 HE2 PHE A 321 2.920 -4.188 -6.977 1.00 71.14 H new ATOM 0 HZ PHE A 321 1.165 -4.231 -8.704 1.00 75.11 H new ATOM 386 N HIS A 322 0.391 -2.427 -2.851 1.00 61.50 N ATOM 387 CA HIS A 322 0.850 -3.433 -1.899 1.00 14.54 C ATOM 388 C HIS A 322 1.784 -4.433 -2.572 1.00 45.30 C ATOM 389 O HIS A 322 1.751 -4.630 -3.787 1.00 11.12 O ATOM 390 CB HIS A 322 -0.343 -4.165 -1.284 1.00 74.55 C ATOM 391 CG HIS A 322 -0.926 -3.469 -0.093 1.00 41.14 C ATOM 392 ND1 HIS A 322 -0.600 -3.799 1.205 1.00 2.52 N ATOM 393 CD2 HIS A 322 -1.817 -2.454 -0.010 1.00 12.42 C ATOM 394 CE1 HIS A 322 -1.267 -3.017 2.036 1.00 24.41 C ATOM 395 NE2 HIS A 322 -2.012 -2.192 1.324 1.00 14.10 N ATOM 0 H HIS A 322 -0.447 -2.689 -3.370 1.00 61.50 H new ATOM 0 HA HIS A 322 1.402 -2.924 -1.108 1.00 14.54 H new ATOM 0 HB2 HIS A 322 -1.118 -4.280 -2.042 1.00 74.55 H new ATOM 0 HB3 HIS A 322 -0.032 -5.168 -0.992 1.00 74.55 H new ATOM 0 HD1 HIS A 322 0.054 -4.532 1.481 1.00 2.52 H new ATOM 0 HD2 HIS A 322 -2.287 -1.945 -0.838 1.00 12.42 H new ATOM 0 HE1 HIS A 322 -1.212 -3.048 3.114 1.00 24.41 H new ATOM 404 N PRO A 323 2.640 -5.079 -1.766 1.00 71.33 N ATOM 405 CA PRO A 323 3.600 -6.069 -2.263 1.00 22.44 C ATOM 406 C PRO A 323 2.921 -7.351 -2.732 1.00 72.22 C ATOM 407 O PRO A 323 3.375 -7.994 -3.678 1.00 51.33 O ATOM 408 CB PRO A 323 4.484 -6.348 -1.044 1.00 70.12 C ATOM 409 CG PRO A 323 3.625 -6.025 0.129 1.00 53.40 C ATOM 410 CD PRO A 323 2.735 -4.894 -0.309 1.00 2.15 C ATOM 0 HA PRO A 323 4.149 -5.704 -3.131 1.00 22.44 H new ATOM 0 HB2 PRO A 323 4.810 -7.388 -1.021 1.00 70.12 H new ATOM 0 HB3 PRO A 323 5.383 -5.732 -1.058 1.00 70.12 H new ATOM 0 HG2 PRO A 323 3.036 -6.891 0.432 1.00 53.40 H new ATOM 0 HG3 PRO A 323 4.230 -5.735 0.988 1.00 53.40 H new ATOM 0 HD2 PRO A 323 1.756 -4.946 0.167 1.00 2.15 H new ATOM 0 HD3 PRO A 323 3.163 -3.924 -0.054 1.00 2.15 H new ATOM 418 N GLU A 324 1.831 -7.716 -2.065 1.00 34.50 N ATOM 419 CA GLU A 324 1.090 -8.922 -2.415 1.00 74.54 C ATOM 420 C GLU A 324 -0.223 -8.572 -3.111 1.00 3.12 C ATOM 421 O GLU A 324 -0.747 -9.356 -3.902 1.00 44.25 O ATOM 422 CB GLU A 324 0.809 -9.757 -1.164 1.00 62.21 C ATOM 423 CG GLU A 324 2.059 -10.111 -0.376 1.00 61.30 C ATOM 424 CD GLU A 324 1.749 -10.562 1.038 1.00 0.54 C ATOM 425 OE1 GLU A 324 1.581 -9.688 1.915 1.00 40.21 O ATOM 426 OE2 GLU A 324 1.675 -11.786 1.269 1.00 74.41 O ATOM 0 H GLU A 324 1.442 -7.194 -1.280 1.00 34.50 H new ATOM 0 HA GLU A 324 1.702 -9.506 -3.103 1.00 74.54 H new ATOM 0 HB2 GLU A 324 0.125 -9.208 -0.517 1.00 62.21 H new ATOM 0 HB3 GLU A 324 0.302 -10.676 -1.457 1.00 62.21 H new ATOM 0 HG2 GLU A 324 2.599 -10.902 -0.895 1.00 61.30 H new ATOM 0 HG3 GLU A 324 2.719 -9.244 -0.340 1.00 61.30 H new