USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.259 X(o=-0.26,f=-0.18) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N THR A 4 13.731 1.815 0.350 1.00 0.00 N ATOM 42 CA THR A 4 13.422 0.401 0.703 1.00 0.00 C ATOM 43 C THR A 4 12.430 0.386 1.873 1.00 0.00 C ATOM 44 O THR A 4 11.464 -0.351 1.874 1.00 0.00 O ATOM 45 CB THR A 4 14.736 -0.325 1.065 1.00 0.00 C ATOM 46 OG1 THR A 4 14.806 -1.548 0.345 1.00 0.00 O ATOM 47 CG2 THR A 4 14.820 -0.622 2.570 1.00 0.00 C ATOM 0 HA THR A 4 12.966 -0.119 -0.139 1.00 0.00 H new ATOM 0 HB THR A 4 15.569 0.326 0.799 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.639 -2.013 0.570 1.00 0.00 H new ATOM 0 HG21 THR A 4 15.758 -1.133 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.778 0.313 3.128 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.984 -1.257 2.863 1.00 0.00 H new ATOM 55 N ILE A 5 12.664 1.200 2.866 1.00 0.00 N ATOM 56 CA ILE A 5 11.740 1.240 4.033 1.00 0.00 C ATOM 57 C ILE A 5 10.620 2.249 3.755 1.00 0.00 C ATOM 58 O ILE A 5 9.451 1.935 3.847 1.00 0.00 O ATOM 59 CB ILE A 5 12.517 1.663 5.283 1.00 0.00 C ATOM 60 CG1 ILE A 5 13.359 0.485 5.780 1.00 0.00 C ATOM 61 CG2 ILE A 5 11.540 2.088 6.384 1.00 0.00 C ATOM 62 CD1 ILE A 5 14.786 0.957 6.065 1.00 0.00 C ATOM 0 H ILE A 5 13.457 1.840 2.919 1.00 0.00 H new ATOM 0 HA ILE A 5 11.308 0.253 4.195 1.00 0.00 H new ATOM 0 HB ILE A 5 13.167 2.502 5.035 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.917 0.065 6.684 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.370 -0.308 5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.099 2.388 7.271 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.939 2.927 6.033 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.886 1.252 6.633 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.383 0.117 6.419 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.226 1.356 5.151 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.766 1.735 6.828 1.00 0.00 H new ATOM 74 N LYS A 6 10.971 3.458 3.417 1.00 0.00 N ATOM 75 CA LYS A 6 9.929 4.485 3.139 1.00 0.00 C ATOM 76 C LYS A 6 8.851 3.886 2.237 1.00 0.00 C ATOM 77 O LYS A 6 7.714 4.317 2.241 1.00 0.00 O ATOM 78 CB LYS A 6 10.570 5.687 2.442 1.00 0.00 C ATOM 79 CG LYS A 6 9.645 6.901 2.560 1.00 0.00 C ATOM 80 CD LYS A 6 9.243 7.369 1.161 1.00 0.00 C ATOM 81 CE LYS A 6 10.469 7.935 0.439 1.00 0.00 C ATOM 82 NZ LYS A 6 10.102 7.946 -1.006 1.00 0.00 N ATOM 0 H LYS A 6 11.934 3.779 3.321 1.00 0.00 H new ATOM 0 HA LYS A 6 9.478 4.808 4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.537 5.909 2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.753 5.457 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.758 6.642 3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.149 7.706 3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.826 6.537 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.465 8.130 1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.706 8.938 0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.350 7.318 0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.896 8.322 -1.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.889 6.977 -1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.265 8.547 -1.147 1.00 0.00 H new ATOM 96 N GLU A 7 9.194 2.893 1.469 1.00 0.00 N ATOM 97 CA GLU A 7 8.183 2.264 0.573 1.00 0.00 C ATOM 98 C GLU A 7 7.621 1.014 1.245 1.00 0.00 C ATOM 99 O GLU A 7 6.426 0.812 1.307 1.00 0.00 O ATOM 100 CB GLU A 7 8.843 1.867 -0.749 1.00 0.00 C ATOM 101 CG GLU A 7 9.555 3.078 -1.352 1.00 0.00 C ATOM 102 CD GLU A 7 8.819 3.524 -2.615 1.00 0.00 C ATOM 103 OE1 GLU A 7 8.668 2.706 -3.508 1.00 0.00 O ATOM 104 OE2 GLU A 7 8.417 4.675 -2.668 1.00 0.00 O ATOM 0 H GLU A 7 10.129 2.489 1.421 1.00 0.00 H new ATOM 0 HA GLU A 7 7.380 2.975 0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 7 9.556 1.059 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.092 1.491 -1.444 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.585 3.893 -0.629 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.588 2.825 -1.590 1.00 0.00 H new ATOM 111 N ASN A 8 8.478 0.176 1.756 1.00 0.00 N ATOM 112 CA ASN A 8 8.001 -1.063 2.428 1.00 0.00 C ATOM 113 C ASN A 8 6.995 -0.694 3.523 1.00 0.00 C ATOM 114 O ASN A 8 6.237 -1.522 3.988 1.00 0.00 O ATOM 115 CB ASN A 8 9.194 -1.792 3.042 1.00 0.00 C ATOM 116 CG ASN A 8 8.704 -2.842 4.040 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.047 -2.797 5.204 1.00 0.00 O ATOM 118 ND2 ASN A 8 7.914 -3.794 3.628 1.00 0.00 N ATOM 0 H ASN A 8 9.491 0.296 1.737 1.00 0.00 H new ATOM 0 HA ASN A 8 7.515 -1.714 1.701 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.783 -2.269 2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.849 -1.079 3.543 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.583 -4.502 4.284 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.627 -3.831 2.650 1.00 0.00 H new ATOM 125 N ILE A 9 6.986 0.543 3.938 1.00 0.00 N ATOM 126 CA ILE A 9 6.036 0.971 5.003 1.00 0.00 C ATOM 127 C ILE A 9 4.883 1.757 4.378 1.00 0.00 C ATOM 128 O ILE A 9 3.919 2.090 5.036 1.00 0.00 O ATOM 129 CB ILE A 9 6.765 1.868 5.992 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.135 1.261 6.308 1.00 0.00 C ATOM 131 CG2 ILE A 9 5.938 2.004 7.274 1.00 0.00 C ATOM 132 CD1 ILE A 9 7.992 0.136 7.338 1.00 0.00 C ATOM 0 H ILE A 9 7.598 1.278 3.584 1.00 0.00 H new ATOM 0 HA ILE A 9 5.645 0.091 5.513 1.00 0.00 H new ATOM 0 HB ILE A 9 6.902 2.858 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.588 0.873 5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.803 2.032 6.692 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.464 2.647 7.980 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.968 2.442 7.037 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.792 1.020 7.719 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.973 -0.287 7.554 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.559 0.535 8.255 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.341 -0.642 6.939 1.00 0.00 H new ATOM 144 N ILE A 10 4.975 2.055 3.113 1.00 0.00 N ATOM 145 CA ILE A 10 3.881 2.818 2.451 1.00 0.00 C ATOM 146 C ILE A 10 3.369 1.992 1.276 1.00 0.00 C ATOM 147 O ILE A 10 2.185 1.764 1.121 1.00 0.00 O ATOM 148 CB ILE A 10 4.420 4.189 1.982 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.362 5.261 2.247 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.755 4.175 0.484 1.00 0.00 C ATOM 151 CD1 ILE A 10 2.009 4.784 1.714 1.00 0.00 C ATOM 0 H ILE A 10 5.758 1.804 2.510 1.00 0.00 H new ATOM 0 HA ILE A 10 3.059 3.002 3.143 1.00 0.00 H new ATOM 0 HB ILE A 10 5.333 4.406 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.293 5.463 3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.647 6.196 1.764 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.131 5.154 0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.515 3.419 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.856 3.943 -0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.254 5.547 1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.083 4.604 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.725 3.860 2.218 1.00 0.00 H new ATOM 163 N PHE A 11 4.267 1.529 0.460 1.00 0.00 N ATOM 164 CA PHE A 11 3.871 0.699 -0.697 1.00 0.00 C ATOM 165 C PHE A 11 2.907 -0.394 -0.214 1.00 0.00 C ATOM 166 O PHE A 11 2.010 -0.803 -0.924 1.00 0.00 O ATOM 167 CB PHE A 11 5.145 0.086 -1.297 1.00 0.00 C ATOM 168 CG PHE A 11 4.849 -1.259 -1.904 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.398 -1.341 -3.220 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.023 -2.419 -1.142 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.117 -2.589 -3.787 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.742 -3.669 -1.704 1.00 0.00 C ATOM 173 CZ PHE A 11 4.290 -3.756 -3.028 1.00 0.00 C ATOM 0 H PHE A 11 5.270 1.694 0.549 1.00 0.00 H new ATOM 0 HA PHE A 11 3.365 1.291 -1.459 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.553 0.752 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.905 -0.018 -0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.265 -0.441 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.373 -2.350 -0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.768 -2.654 -4.807 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.873 -4.567 -1.118 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.075 -4.721 -3.463 1.00 0.00 H new ATOM 183 N GLY A 12 3.086 -0.863 0.992 1.00 0.00 N ATOM 184 CA GLY A 12 2.181 -1.923 1.520 1.00 0.00 C ATOM 185 C GLY A 12 0.860 -1.288 1.958 1.00 0.00 C ATOM 186 O GLY A 12 -0.210 -1.769 1.637 1.00 0.00 O ATOM 0 H GLY A 12 3.819 -0.558 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.999 -2.677 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.650 -2.431 2.362 1.00 0.00 H new ATOM 190 N VAL A 13 0.925 -0.208 2.688 1.00 0.00 N ATOM 191 CA VAL A 13 -0.325 0.463 3.142 1.00 0.00 C ATOM 192 C VAL A 13 -1.172 0.827 1.920 1.00 0.00 C ATOM 193 O VAL A 13 -2.381 0.922 1.996 1.00 0.00 O ATOM 194 CB VAL A 13 0.031 1.734 3.916 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.251 2.461 4.328 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.827 1.360 5.169 1.00 0.00 C ATOM 0 H VAL A 13 1.791 0.239 2.990 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.888 -0.208 3.791 1.00 0.00 H new ATOM 0 HB VAL A 13 0.631 2.387 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.995 3.366 4.879 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.820 2.727 3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.852 1.808 4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.082 2.264 5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.226 0.706 5.800 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.741 0.843 4.878 1.00 0.00 H new ATOM 206 N SER A 14 -0.545 1.027 0.791 1.00 0.00 N ATOM 207 CA SER A 14 -1.312 1.381 -0.436 1.00 0.00 C ATOM 208 C SER A 14 -1.938 0.115 -1.027 1.00 0.00 C ATOM 209 O SER A 14 -3.131 0.046 -1.245 1.00 0.00 O ATOM 210 CB SER A 14 -0.370 2.013 -1.464 1.00 0.00 C ATOM 211 OG SER A 14 -1.122 2.836 -2.344 1.00 0.00 O ATOM 0 H SER A 14 0.465 0.960 0.667 1.00 0.00 H new ATOM 0 HA SER A 14 -2.098 2.091 -0.181 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.395 2.604 -0.959 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.147 1.236 -2.027 1.00 0.00 H new ATOM 0 HG SER A 14 -0.522 3.244 -3.003 1.00 0.00 H new ATOM 217 N TYR A 15 -1.143 -0.890 -1.282 1.00 0.00 N ATOM 218 CA TYR A 15 -1.696 -2.151 -1.850 1.00 0.00 C ATOM 219 C TYR A 15 -2.739 -2.708 -0.886 1.00 0.00 C ATOM 220 O TYR A 15 -3.876 -2.938 -1.249 1.00 0.00 O ATOM 221 CB TYR A 15 -0.570 -3.169 -2.023 1.00 0.00 C ATOM 222 CG TYR A 15 -0.789 -3.962 -3.288 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.384 -3.441 -4.522 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.391 -5.224 -3.225 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.584 -4.179 -5.694 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.590 -5.964 -4.397 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.187 -5.441 -5.632 1.00 0.00 C ATOM 228 OH TYR A 15 -1.381 -6.170 -6.788 1.00 0.00 O ATOM 0 H TYR A 15 -0.136 -0.891 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.153 -1.952 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.392 -2.658 -2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.538 -3.839 -1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.083 -2.469 -4.570 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.702 -5.627 -2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.273 -3.775 -6.646 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.054 -6.938 -4.349 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.810 -7.023 -6.569 1.00 0.00 H new ATOM 238 N ASP A 16 -2.364 -2.911 0.345 1.00 0.00 N ATOM 239 CA ASP A 16 -3.340 -3.437 1.338 1.00 0.00 C ATOM 240 C ASP A 16 -4.640 -2.649 1.200 1.00 0.00 C ATOM 241 O ASP A 16 -5.714 -3.132 1.502 1.00 0.00 O ATOM 242 CB ASP A 16 -2.778 -3.259 2.750 1.00 0.00 C ATOM 243 CG ASP A 16 -3.265 -4.400 3.643 1.00 0.00 C ATOM 244 OD1 ASP A 16 -4.077 -5.185 3.179 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.819 -4.472 4.776 1.00 0.00 O ATOM 0 H ASP A 16 -1.426 -2.736 0.706 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.524 -4.497 1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.688 -3.247 2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.096 -2.301 3.161 1.00 0.00 H new ATOM 250 N GLU A 17 -4.546 -1.433 0.736 1.00 0.00 N ATOM 251 CA GLU A 17 -5.765 -0.599 0.563 1.00 0.00 C ATOM 252 C GLU A 17 -6.267 -0.736 -0.877 1.00 0.00 C ATOM 253 O GLU A 17 -7.425 -0.508 -1.164 1.00 0.00 O ATOM 254 CB GLU A 17 -5.425 0.865 0.849 1.00 0.00 C ATOM 255 CG GLU A 17 -6.626 1.556 1.496 1.00 0.00 C ATOM 256 CD GLU A 17 -6.915 2.868 0.763 1.00 0.00 C ATOM 257 OE1 GLU A 17 -6.992 2.838 -0.454 1.00 0.00 O ATOM 258 OE2 GLU A 17 -7.054 3.879 1.431 1.00 0.00 O ATOM 0 H GLU A 17 -3.672 -0.981 0.468 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.540 -0.932 1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.560 0.925 1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.156 1.373 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.499 0.905 1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.423 1.752 2.549 1.00 0.00 H new ATOM 265 N TYR A 18 -5.404 -1.106 -1.786 1.00 0.00 N ATOM 266 CA TYR A 18 -5.840 -1.254 -3.204 1.00 0.00 C ATOM 267 C TYR A 18 -6.509 -2.616 -3.394 1.00 0.00 C ATOM 268 O TYR A 18 -7.330 -2.799 -4.272 1.00 0.00 O ATOM 269 CB TYR A 18 -4.627 -1.152 -4.130 1.00 0.00 C ATOM 270 CG TYR A 18 -4.967 -0.263 -5.302 1.00 0.00 C ATOM 271 CD1 TYR A 18 -4.765 1.118 -5.214 1.00 0.00 C ATOM 272 CD2 TYR A 18 -5.486 -0.824 -6.475 1.00 0.00 C ATOM 273 CE1 TYR A 18 -5.082 1.942 -6.301 1.00 0.00 C ATOM 274 CE2 TYR A 18 -5.803 -0.001 -7.563 1.00 0.00 C ATOM 275 CZ TYR A 18 -5.602 1.382 -7.476 1.00 0.00 C ATOM 276 OH TYR A 18 -5.916 2.193 -8.546 1.00 0.00 O ATOM 0 H TYR A 18 -4.421 -1.311 -1.608 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.548 -0.462 -3.446 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.774 -0.746 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.339 -2.143 -4.482 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.365 1.549 -4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.642 -1.891 -6.541 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.926 3.009 -6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.202 -0.433 -8.469 1.00 0.00 H new ATOM 0 HH TYR A 18 -6.264 1.645 -9.281 1.00 0.00 H new ATOM 286 N ARG A 19 -6.165 -3.576 -2.580 1.00 0.00 N ATOM 287 CA ARG A 19 -6.783 -4.923 -2.719 1.00 0.00 C ATOM 288 C ARG A 19 -7.894 -5.086 -1.677 1.00 0.00 C ATOM 289 O ARG A 19 -8.628 -6.054 -1.686 1.00 0.00 O ATOM 290 CB ARG A 19 -5.718 -5.998 -2.502 1.00 0.00 C ATOM 291 CG ARG A 19 -5.559 -6.821 -3.782 1.00 0.00 C ATOM 292 CD ARG A 19 -6.196 -8.199 -3.587 1.00 0.00 C ATOM 293 NE ARG A 19 -7.053 -8.519 -4.764 1.00 0.00 N ATOM 294 CZ ARG A 19 -6.641 -9.373 -5.661 1.00 0.00 C ATOM 295 NH1 ARG A 19 -5.362 -9.569 -5.838 1.00 0.00 N ATOM 296 NH2 ARG A 19 -7.508 -10.029 -6.383 1.00 0.00 N ATOM 0 H ARG A 19 -5.484 -3.485 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.205 -5.027 -3.719 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.768 -5.536 -2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.003 -6.646 -1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.031 -6.306 -4.619 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.503 -6.929 -4.029 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.421 -8.957 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.793 -8.210 -2.675 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.963 -8.070 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.685 -9.055 -5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.041 -10.236 -6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.507 -9.874 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.187 -10.697 -7.084 1.00 0.00 H new ATOM 310 N TYR A 20 -8.025 -4.145 -0.779 1.00 0.00 N ATOM 311 CA TYR A 20 -9.089 -4.252 0.259 1.00 0.00 C ATOM 312 C TYR A 20 -10.215 -3.264 -0.053 1.00 0.00 C ATOM 313 O TYR A 20 -11.360 -3.492 0.278 1.00 0.00 O ATOM 314 CB TYR A 20 -8.499 -3.930 1.635 1.00 0.00 C ATOM 315 CG TYR A 20 -9.598 -3.953 2.670 1.00 0.00 C ATOM 316 CD1 TYR A 20 -10.276 -5.148 2.946 1.00 0.00 C ATOM 317 CD2 TYR A 20 -9.941 -2.780 3.353 1.00 0.00 C ATOM 318 CE1 TYR A 20 -11.295 -5.169 3.906 1.00 0.00 C ATOM 319 CE2 TYR A 20 -10.962 -2.802 4.313 1.00 0.00 C ATOM 320 CZ TYR A 20 -11.638 -3.996 4.588 1.00 0.00 C ATOM 321 OH TYR A 20 -12.643 -4.018 5.534 1.00 0.00 O ATOM 0 H TYR A 20 -7.442 -3.310 -0.720 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.486 -5.267 0.261 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.728 -4.656 1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.021 -2.951 1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.013 -6.053 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.419 -1.859 3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.816 -6.090 4.120 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.227 -1.898 4.840 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.754 -3.122 5.914 1.00 0.00 H new ATOM 331 N ARG A 21 -9.903 -2.165 -0.687 1.00 0.00 N ATOM 332 CA ARG A 21 -10.964 -1.169 -1.014 1.00 0.00 C ATOM 333 C ARG A 21 -11.550 -1.480 -2.390 1.00 0.00 C ATOM 334 O ARG A 21 -12.749 -1.468 -2.587 1.00 0.00 O ATOM 335 CB ARG A 21 -10.362 0.238 -1.031 1.00 0.00 C ATOM 336 CG ARG A 21 -11.346 1.212 -0.385 1.00 0.00 C ATOM 337 CD ARG A 21 -11.104 2.624 -0.921 1.00 0.00 C ATOM 338 NE ARG A 21 -12.263 3.491 -0.567 1.00 0.00 N ATOM 339 CZ ARG A 21 -12.652 3.583 0.675 1.00 0.00 C ATOM 340 NH1 ARG A 21 -11.795 3.910 1.602 1.00 0.00 N ATOM 341 NH2 ARG A 21 -13.897 3.352 0.989 1.00 0.00 N ATOM 0 H ARG A 21 -8.962 -1.915 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.749 -1.221 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.415 0.248 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.149 0.543 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.370 0.903 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.227 1.199 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.186 3.033 -0.498 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.972 2.597 -2.003 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.752 4.012 -1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.822 4.093 1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.097 3.982 2.573 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -14.568 3.099 0.263 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.200 3.424 1.960 1.00 0.00 H new ATOM 355 N SER A 22 -10.709 -1.758 -3.344 1.00 0.00 N ATOM 356 CA SER A 22 -11.203 -2.070 -4.714 1.00 0.00 C ATOM 357 C SER A 22 -12.311 -3.124 -4.640 1.00 0.00 C ATOM 358 O SER A 22 -13.111 -3.258 -5.544 1.00 0.00 O ATOM 359 CB SER A 22 -10.048 -2.605 -5.561 1.00 0.00 C ATOM 360 OG SER A 22 -10.537 -2.970 -6.844 1.00 0.00 O ATOM 0 H SER A 22 -9.695 -1.783 -3.234 1.00 0.00 H new ATOM 0 HA SER A 22 -11.601 -1.162 -5.168 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.271 -1.847 -5.657 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.593 -3.467 -5.074 1.00 0.00 H new ATOM 0 HG SER A 22 -9.799 -3.312 -7.390 1.00 0.00 H new ATOM 366 N VAL A 23 -12.365 -3.876 -3.575 1.00 0.00 N ATOM 367 CA VAL A 23 -13.424 -4.920 -3.457 1.00 0.00 C ATOM 368 C VAL A 23 -14.640 -4.344 -2.726 1.00 0.00 C ATOM 369 O VAL A 23 -15.771 -4.573 -3.108 1.00 0.00 O ATOM 370 CB VAL A 23 -12.878 -6.117 -2.675 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.606 -5.706 -1.227 1.00 0.00 C ATOM 372 CG2 VAL A 23 -13.907 -7.250 -2.697 1.00 0.00 C ATOM 0 H VAL A 23 -11.724 -3.814 -2.784 1.00 0.00 H new ATOM 0 HA VAL A 23 -13.723 -5.242 -4.454 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.950 -6.456 -3.135 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.217 -6.561 -0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.874 -4.899 -1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.533 -5.365 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -13.520 -8.104 -2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.835 -6.908 -2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.100 -7.546 -3.728 1.00 0.00 H new