USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.817 (180deg=-0.00746) USER MOD Set 1.2: B 18 SER OG : rot -79:sc= -0.798 USER MOD Single : A 5 HIS : no HE2:sc= -0.46! C(o=-0.46!,f=-7.5!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot -176:sc= 1.29 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 3.181 5.456 0.893 1.00 0.00 N ATOM 2 CA VAL B 11 4.292 6.103 0.159 1.00 0.00 C ATOM 3 C VAL B 11 3.720 6.921 -0.993 1.00 0.00 C ATOM 4 O VAL B 11 2.704 6.540 -1.575 1.00 0.00 O ATOM 5 CB VAL B 11 5.300 5.050 -0.373 1.00 0.00 C ATOM 6 CG1 VAL B 11 4.630 4.086 -1.343 1.00 0.00 C ATOM 7 CG2 VAL B 11 6.502 5.722 -1.023 1.00 0.00 C ATOM 0 HA VAL B 11 4.832 6.759 0.842 1.00 0.00 H new ATOM 0 HB VAL B 11 5.656 4.473 0.481 1.00 0.00 H new ATOM 0 HG11 VAL B 11 5.362 3.360 -1.698 1.00 0.00 H new ATOM 0 HG12 VAL B 11 3.819 3.564 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL B 11 4.230 4.642 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL B 11 7.192 4.961 -1.387 1.00 0.00 H new ATOM 0 HG22 VAL B 11 6.167 6.337 -1.858 1.00 0.00 H new ATOM 0 HG23 VAL B 11 7.008 6.350 -0.290 1.00 0.00 H new ATOM 19 N GLY B 12 4.337 8.063 -1.285 1.00 0.00 N ATOM 20 CA GLY B 12 3.839 8.937 -2.336 1.00 0.00 C ATOM 21 C GLY B 12 2.667 9.755 -1.842 1.00 0.00 C ATOM 22 O GLY B 12 2.739 10.977 -1.754 1.00 0.00 O ATOM 0 H GLY B 12 5.175 8.400 -0.812 1.00 0.00 H new ATOM 0 HA2 GLY B 12 4.636 9.601 -2.672 1.00 0.00 H new ATOM 0 HA3 GLY B 12 3.536 8.342 -3.197 1.00 0.00 H new ATOM 26 N ILE B 13 1.608 9.059 -1.470 1.00 0.00 N ATOM 27 CA ILE B 13 0.422 9.686 -0.921 1.00 0.00 C ATOM 28 C ILE B 13 0.667 9.946 0.564 1.00 0.00 C ATOM 29 O ILE B 13 1.503 9.271 1.171 1.00 0.00 O ATOM 30 CB ILE B 13 -0.828 8.787 -1.110 1.00 0.00 C ATOM 31 CG1 ILE B 13 -0.978 8.381 -2.581 1.00 0.00 C ATOM 32 CG2 ILE B 13 -2.092 9.491 -0.628 1.00 0.00 C ATOM 33 CD1 ILE B 13 -1.160 9.550 -3.528 1.00 0.00 C ATOM 0 H ILE B 13 1.547 8.043 -1.540 1.00 0.00 H new ATOM 0 HA ILE B 13 0.230 10.622 -1.445 1.00 0.00 H new ATOM 0 HB ILE B 13 -0.688 7.890 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -0.096 7.816 -2.883 1.00 0.00 H new ATOM 0 HG13 ILE B 13 -1.833 7.712 -2.677 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -2.951 8.836 -0.773 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -1.994 9.731 0.431 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -2.236 10.410 -1.196 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -1.259 9.180 -4.548 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -2.058 10.104 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -0.294 10.209 -3.463 1.00 0.00 H new ATOM 45 N GLY B 14 -0.034 10.924 1.134 1.00 0.00 N ATOM 46 CA GLY B 14 0.138 11.259 2.541 1.00 0.00 C ATOM 47 C GLY B 14 -0.022 10.063 3.458 1.00 0.00 C ATOM 48 O GLY B 14 0.682 9.936 4.460 1.00 0.00 O ATOM 0 H GLY B 14 -0.723 11.495 0.644 1.00 0.00 H new ATOM 0 HA2 GLY B 14 1.127 11.692 2.687 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -0.589 12.023 2.819 1.00 0.00 H new ATOM 52 N THR B 15 -0.939 9.183 3.106 1.00 0.00 N ATOM 53 CA THR B 15 -1.190 7.984 3.882 1.00 0.00 C ATOM 54 C THR B 15 -0.060 6.966 3.697 1.00 0.00 C ATOM 55 O THR B 15 0.528 6.858 2.614 1.00 0.00 O ATOM 56 CB THR B 15 -2.542 7.358 3.498 1.00 0.00 C ATOM 57 OG1 THR B 15 -2.744 7.462 2.083 1.00 0.00 O ATOM 58 CG2 THR B 15 -3.682 8.047 4.232 1.00 0.00 C ATOM 0 H THR B 15 -1.528 9.278 2.279 1.00 0.00 H new ATOM 0 HA THR B 15 -1.227 8.268 4.934 1.00 0.00 H new ATOM 0 HB THR B 15 -2.529 6.307 3.786 1.00 0.00 H new ATOM 0 HG1 THR B 15 -3.630 7.112 1.852 1.00 0.00 H new ATOM 0 HG21 THR B 15 -4.629 7.589 3.946 1.00 0.00 H new ATOM 0 HG22 THR B 15 -3.538 7.942 5.307 1.00 0.00 H new ATOM 0 HG23 THR B 15 -3.697 9.105 3.970 1.00 0.00 H new ATOM 66 N PRO B 16 0.274 6.212 4.759 1.00 0.00 N ATOM 67 CA PRO B 16 1.348 5.207 4.727 1.00 0.00 C ATOM 68 C PRO B 16 0.997 3.972 3.891 1.00 0.00 C ATOM 69 O PRO B 16 1.247 2.839 4.304 1.00 0.00 O ATOM 70 CB PRO B 16 1.517 4.826 6.199 1.00 0.00 C ATOM 71 CG PRO B 16 0.191 5.102 6.816 1.00 0.00 C ATOM 72 CD PRO B 16 -0.365 6.292 6.086 1.00 0.00 C ATOM 0 HA PRO B 16 2.250 5.603 4.261 1.00 0.00 H new ATOM 0 HB2 PRO B 16 1.793 3.777 6.307 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.304 5.413 6.672 1.00 0.00 H new ATOM 0 HG2 PRO B 16 -0.471 4.241 6.720 1.00 0.00 H new ATOM 0 HG3 PRO B 16 0.292 5.310 7.881 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.451 6.245 6.012 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.120 7.225 6.594 1.00 0.00 H new ATOM 80 N ILE B 17 0.422 4.200 2.716 1.00 0.00 N ATOM 81 CA ILE B 17 0.038 3.118 1.821 1.00 0.00 C ATOM 82 C ILE B 17 1.257 2.303 1.399 1.00 0.00 C ATOM 83 O ILE B 17 2.355 2.845 1.221 1.00 0.00 O ATOM 84 CB ILE B 17 -0.698 3.641 0.570 1.00 0.00 C ATOM 85 CG1 ILE B 17 0.227 4.506 -0.293 1.00 0.00 C ATOM 86 CG2 ILE B 17 -1.923 4.435 0.990 1.00 0.00 C ATOM 87 CD1 ILE B 17 -0.390 4.933 -1.607 1.00 0.00 C ATOM 0 H ILE B 17 0.211 5.132 2.360 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.648 2.476 2.374 1.00 0.00 H new ATOM 0 HB ILE B 17 -1.011 2.786 -0.029 1.00 0.00 H new ATOM 0 HG12 ILE B 17 0.510 5.395 0.271 1.00 0.00 H new ATOM 0 HG13 ILE B 17 1.144 3.952 -0.495 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.440 4.803 0.104 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -2.594 3.794 1.561 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -1.615 5.279 1.607 1.00 0.00 H new ATOM 0 HD11 ILE B 17 0.323 5.542 -2.163 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -0.647 4.050 -2.192 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -1.291 5.515 -1.414 1.00 0.00 H new ATOM 99 N SER B 18 1.058 1.005 1.272 1.00 0.00 N ATOM 100 CA SER B 18 2.123 0.087 0.905 1.00 0.00 C ATOM 101 C SER B 18 1.527 -1.201 0.339 1.00 0.00 C ATOM 102 O SER B 18 0.424 -1.179 -0.207 1.00 0.00 O ATOM 103 CB SER B 18 2.990 -0.166 2.143 1.00 0.00 C ATOM 104 OG SER B 18 2.201 -0.124 3.320 1.00 0.00 O ATOM 0 H SER B 18 0.154 0.556 1.420 1.00 0.00 H new ATOM 0 HA SER B 18 2.753 0.513 0.124 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.478 -1.137 2.060 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.779 0.583 2.201 1.00 0.00 H new ATOM 0 HG SER B 18 2.038 0.809 3.572 1.00 0.00 H new ATOM 110 N PHE B 19 2.246 -2.305 0.450 1.00 0.00 N ATOM 111 CA PHE B 19 1.770 -3.585 -0.072 1.00 0.00 C ATOM 112 C PHE B 19 1.893 -4.684 0.979 1.00 0.00 C ATOM 113 O PHE B 19 2.543 -4.504 2.007 1.00 0.00 O ATOM 114 CB PHE B 19 2.565 -3.995 -1.321 1.00 0.00 C ATOM 115 CG PHE B 19 2.433 -3.057 -2.492 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.059 -1.819 -2.489 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.683 -3.418 -3.599 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.937 -0.962 -3.565 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.557 -2.564 -4.678 1.00 0.00 C ATOM 120 CZ PHE B 19 2.185 -1.335 -4.661 1.00 0.00 C ATOM 0 H PHE B 19 3.162 -2.346 0.896 1.00 0.00 H new ATOM 0 HA PHE B 19 0.720 -3.458 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.619 -4.073 -1.054 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.240 -4.988 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE B 19 3.649 -1.522 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.191 -4.379 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE B 19 3.429 -0.001 -3.549 1.00 0.00 H new ATOM 0 HE2 PHE B 19 0.968 -2.858 -5.534 1.00 0.00 H new ATOM 0 HZ PHE B 19 2.088 -0.666 -5.504 1.00 0.00 H new ATOM 130 N TYR B 20 1.272 -5.822 0.706 1.00 0.00 N ATOM 131 CA TYR B 20 1.319 -6.967 1.605 1.00 0.00 C ATOM 132 C TYR B 20 1.131 -8.249 0.820 1.00 0.00 C ATOM 133 O TYR B 20 0.669 -8.223 -0.322 1.00 0.00 O ATOM 134 CB TYR B 20 0.266 -6.876 2.716 1.00 0.00 C ATOM 135 CG TYR B 20 -1.176 -6.910 2.242 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.821 -8.117 1.990 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.894 -5.738 2.055 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.136 -8.149 1.567 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.208 -5.762 1.632 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.824 -6.969 1.390 1.00 0.00 C ATOM 141 OH TYR B 20 -5.134 -6.995 0.970 1.00 0.00 O ATOM 0 H TYR B 20 0.724 -5.978 -0.140 1.00 0.00 H new ATOM 0 HA TYR B 20 2.299 -6.966 2.083 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.423 -7.700 3.412 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.427 -5.953 3.273 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.285 -9.044 2.127 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.416 -4.788 2.244 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.622 -9.094 1.376 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.750 -4.838 1.492 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.472 -6.078 0.897 1.00 0.00 H new ATOM 151 N GLY B 21 1.497 -9.356 1.438 1.00 0.00 N ATOM 152 CA GLY B 21 1.373 -10.652 0.793 1.00 0.00 C ATOM 153 C GLY B 21 2.164 -10.728 -0.497 1.00 0.00 C ATOM 154 O GLY B 21 3.330 -10.288 -0.511 1.00 0.00 O ATOM 155 OXT GLY B 21 1.620 -11.205 -1.509 1.00 0.00 O ATOM 0 H GLY B 21 1.881 -9.386 2.382 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.718 -11.430 1.475 1.00 0.00 H new ATOM 0 HA3 GLY B 21 0.322 -10.853 0.585 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 0.870 -2.252 4.225 1.00 0.00 N ATOM 161 CA GLY A 1 1.525 -2.646 5.455 1.00 0.00 C ATOM 162 C GLY A 1 3.034 -2.564 5.342 1.00 0.00 C ATOM 163 O GLY A 1 3.718 -2.185 6.291 1.00 0.00 O ATOM 0 H2 GLY A 1 -0.161 -2.322 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.186 -2.004 6.268 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.235 -3.665 5.711 1.00 0.00 H new ATOM 167 N GLY A 2 3.550 -2.925 4.176 1.00 0.00 N ATOM 168 CA GLY A 2 4.978 -2.896 3.945 1.00 0.00 C ATOM 169 C GLY A 2 5.316 -3.376 2.559 1.00 0.00 C ATOM 170 O GLY A 2 4.763 -2.893 1.568 1.00 0.00 O ATOM 0 H GLY A 2 2.998 -3.240 3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.350 -1.881 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.481 -3.522 4.682 1.00 0.00 H new ATOM 174 N ALA A 3 6.204 -4.340 2.494 1.00 0.00 N ATOM 175 CA ALA A 3 6.604 -4.929 1.229 1.00 0.00 C ATOM 176 C ALA A 3 5.746 -6.157 0.951 1.00 0.00 C ATOM 177 O ALA A 3 5.568 -7.001 1.828 1.00 0.00 O ATOM 178 CB ALA A 3 8.080 -5.297 1.252 1.00 0.00 C ATOM 0 H ALA A 3 6.670 -4.739 3.309 1.00 0.00 H new ATOM 0 HA ALA A 3 6.455 -4.201 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.360 -5.737 0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.676 -4.401 1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.263 -6.017 2.050 1.00 0.00 H new ATOM 184 N GLY A 4 5.208 -6.253 -0.256 1.00 0.00 N ATOM 185 CA GLY A 4 4.373 -7.386 -0.596 1.00 0.00 C ATOM 186 C GLY A 4 3.936 -7.367 -2.044 1.00 0.00 C ATOM 187 O GLY A 4 4.723 -7.029 -2.930 1.00 0.00 O ATOM 0 H GLY A 4 5.334 -5.570 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.918 -8.308 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.492 -7.390 0.046 1.00 0.00 H new ATOM 191 N HIS A 5 2.686 -7.738 -2.293 1.00 0.00 N ATOM 192 CA HIS A 5 2.157 -7.769 -3.653 1.00 0.00 C ATOM 193 C HIS A 5 0.808 -7.064 -3.736 1.00 0.00 C ATOM 194 O HIS A 5 0.554 -6.307 -4.671 1.00 0.00 O ATOM 195 CB HIS A 5 2.013 -9.212 -4.155 1.00 0.00 C ATOM 196 CG HIS A 5 3.299 -9.981 -4.196 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.909 -10.495 -3.072 1.00 0.00 N ATOM 198 CD2 HIS A 5 4.103 -10.307 -5.235 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.028 -11.098 -3.413 1.00 0.00 C ATOM 200 NE2 HIS A 5 5.172 -11.001 -4.722 1.00 0.00 N ATOM 0 H HIS A 5 2.020 -8.021 -1.574 1.00 0.00 H new ATOM 0 HA HIS A 5 2.869 -7.242 -4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.308 -9.739 -3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.581 -9.195 -5.156 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.548 -10.420 -2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.935 -10.066 -6.274 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.712 -11.589 -2.737 1.00 0.00 H new ATOM 209 N VAL A 6 -0.055 -7.316 -2.761 1.00 0.00 N ATOM 210 CA VAL A 6 -1.374 -6.700 -2.737 1.00 0.00 C ATOM 211 C VAL A 6 -1.296 -5.330 -2.072 1.00 0.00 C ATOM 212 O VAL A 6 -0.781 -5.203 -0.965 1.00 0.00 O ATOM 213 CB VAL A 6 -2.398 -7.581 -1.989 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.808 -7.034 -2.159 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.321 -9.023 -2.471 1.00 0.00 C ATOM 0 H VAL A 6 0.134 -7.942 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.709 -6.591 -3.768 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.151 -7.561 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.512 -7.671 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.856 -6.022 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.067 -7.017 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.051 -9.627 -1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.537 -9.062 -3.539 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.320 -9.415 -2.289 1.00 0.00 H new ATOM 225 N PRO A 7 -1.782 -4.282 -2.747 1.00 0.00 N ATOM 226 CA PRO A 7 -1.741 -2.916 -2.223 1.00 0.00 C ATOM 227 C PRO A 7 -2.686 -2.686 -1.043 1.00 0.00 C ATOM 228 O PRO A 7 -3.886 -2.950 -1.125 1.00 0.00 O ATOM 229 CB PRO A 7 -2.172 -2.047 -3.416 1.00 0.00 C ATOM 230 CG PRO A 7 -2.142 -2.948 -4.605 1.00 0.00 C ATOM 231 CD PRO A 7 -2.384 -4.333 -4.084 1.00 0.00 C ATOM 0 HA PRO A 7 -0.749 -2.683 -1.835 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.170 -1.637 -3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.497 -1.202 -3.548 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.907 -2.665 -5.328 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.181 -2.886 -5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.447 -4.570 -4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.914 -5.090 -4.712 1.00 0.00 H new ATOM 239 N GLU A 8 -2.136 -2.140 0.032 1.00 0.00 N ATOM 240 CA GLU A 8 -2.903 -1.805 1.219 1.00 0.00 C ATOM 241 C GLU A 8 -3.076 -0.297 1.267 1.00 0.00 C ATOM 242 O GLU A 8 -2.394 0.410 2.013 1.00 0.00 O ATOM 243 CB GLU A 8 -2.244 -2.329 2.505 1.00 0.00 C ATOM 244 CG GLU A 8 -0.736 -2.486 2.419 1.00 0.00 C ATOM 245 CD GLU A 8 -0.119 -2.972 3.720 1.00 0.00 C ATOM 246 OE1 GLU A 8 -0.549 -4.018 4.247 1.00 0.00 O ATOM 0 H GLU A 8 -1.143 -1.917 0.104 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.877 -2.292 1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.480 -1.648 3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.684 -3.294 2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.493 -3.189 1.622 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.291 -1.529 2.146 1.00 0.00 H new ATOM 253 N TYR A 9 -3.970 0.179 0.423 1.00 0.00 N ATOM 254 CA TYR A 9 -4.251 1.603 0.303 1.00 0.00 C ATOM 255 C TYR A 9 -5.121 2.085 1.455 1.00 0.00 C ATOM 256 O TYR A 9 -5.870 1.314 2.056 1.00 0.00 O ATOM 257 CB TYR A 9 -4.943 1.898 -1.033 1.00 0.00 C ATOM 258 CG TYR A 9 -5.264 3.360 -1.267 1.00 0.00 C ATOM 259 CD1 TYR A 9 -4.253 4.298 -1.433 1.00 0.00 C ATOM 260 CD2 TYR A 9 -6.581 3.802 -1.311 1.00 0.00 C ATOM 261 CE1 TYR A 9 -4.544 5.633 -1.636 1.00 0.00 C ATOM 262 CE2 TYR A 9 -6.880 5.136 -1.515 1.00 0.00 C ATOM 263 CZ TYR A 9 -5.858 6.047 -1.676 1.00 0.00 C ATOM 264 OH TYR A 9 -6.151 7.376 -1.875 1.00 0.00 O ATOM 0 H TYR A 9 -4.524 -0.408 -0.201 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.302 2.139 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.305 1.545 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.868 1.324 -1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.222 3.978 -1.403 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -7.384 3.091 -1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.746 6.349 -1.763 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.909 5.463 -1.548 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.123 7.500 -1.878 1.00 0.00 H new ATOM 274 N PHE A 10 -5.001 3.366 1.737 1.00 0.00 N ATOM 275 CA PHE A 10 -5.744 4.020 2.797 1.00 0.00 C ATOM 276 C PHE A 10 -5.736 5.521 2.535 1.00 0.00 C ATOM 277 O PHE A 10 -6.575 6.240 3.108 1.00 0.00 O ATOM 278 CB PHE A 10 -5.108 3.709 4.159 1.00 0.00 C ATOM 279 CG PHE A 10 -5.884 4.232 5.336 1.00 0.00 C ATOM 280 CD1 PHE A 10 -7.235 3.954 5.474 1.00 0.00 C ATOM 281 CD2 PHE A 10 -5.259 5.000 6.306 1.00 0.00 C ATOM 282 CE1 PHE A 10 -7.948 4.433 6.557 1.00 0.00 C ATOM 283 CE2 PHE A 10 -5.967 5.481 7.391 1.00 0.00 C ATOM 284 CZ PHE A 10 -7.313 5.197 7.516 1.00 0.00 C ATOM 285 OXT PHE A 10 -4.875 5.963 1.737 1.00 0.00 O ATOM 0 H PHE A 10 -4.376 3.992 1.229 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.771 3.655 2.814 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.002 2.629 4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.104 4.132 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.736 3.356 4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.207 5.225 6.213 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.000 4.210 6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.469 6.078 8.140 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.868 5.572 8.363 1.00 0.00 H new TER 295 PHE A 10