USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 : 1 4 THR OG1 : rot 180:sc= -0.0144 USER MOD Single : 1 5 ASN : amide:sc=-0.000278 X(o=-0.00028,f=-0.012) USER MOD Single : 1 6 LYS NZ :NH3+ 176:sc= -0.0842 (180deg=-0.0893) USER MOD Single : 1 7 LYS NZ :NH3+ 161:sc= -0.11 (180deg=-0.463) USER MOD Single : 1 9 GLN : amide:sc= -0.59 K(o=-0.59,f=-3.2!) USER MOD Single : 1 12 SER OG : rot 180:sc= 0 USER MOD Single : 1 15 SER OG : rot 180:sc= 0.0182 USER MOD Single : 1 19 LYS NZ :NH3+ -171:sc=-0.00193 (180deg=-0.145) USER MOD Single : 1 27 LYS NZ :NH3+ 168:sc=-0.00839 (180deg=-0.173) USER MOD Single : 1 30 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : 1 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N ILE 1 2 0.469 -7.731 1.167 1.00 0.00 N ATOM 17 CA ILE 1 2 0.236 -7.208 2.505 1.00 0.00 C ATOM 18 C ILE 1 2 -0.775 -6.069 2.472 1.00 0.00 C ATOM 19 O ILE 1 2 -0.422 -4.927 2.177 1.00 0.00 O ATOM 20 CB ILE 1 2 1.540 -6.687 3.151 1.00 0.00 C ATOM 21 CG1 ILE 1 2 2.646 -7.744 3.080 1.00 0.00 C ATOM 22 CG2 ILE 1 2 1.282 -6.282 4.597 1.00 0.00 C ATOM 23 CD1 ILE 1 2 3.984 -7.253 3.592 1.00 0.00 C ATOM 0 HA ILE 1 2 -0.151 -8.034 3.101 1.00 0.00 H new ATOM 0 HB ILE 1 2 1.874 -5.812 2.594 1.00 0.00 H new ATOM 0 HG12 ILE 1 2 2.342 -8.616 3.659 1.00 0.00 H new ATOM 0 HG13 ILE 1 2 2.759 -8.071 2.046 1.00 0.00 H new ATOM 0 HG21 ILE 1 2 2.207 -5.916 5.043 1.00 0.00 H new ATOM 0 HG22 ILE 1 2 0.529 -5.494 4.625 1.00 0.00 H new ATOM 0 HG23 ILE 1 2 0.925 -7.145 5.158 1.00 0.00 H new ATOM 0 HD11 ILE 1 2 4.720 -8.053 3.512 1.00 0.00 H new ATOM 0 HD12 ILE 1 2 4.310 -6.399 2.998 1.00 0.00 H new ATOM 0 HD13 ILE 1 2 3.886 -6.953 4.635 1.00 0.00 H new ATOM 35 N GLU 1 3 -2.033 -6.386 2.739 1.00 0.00 N ATOM 36 CA GLU 1 3 -3.058 -5.363 2.871 1.00 0.00 C ATOM 37 C GLU 1 3 -2.897 -4.627 4.197 1.00 0.00 C ATOM 38 O GLU 1 3 -3.042 -5.215 5.270 1.00 0.00 O ATOM 39 CB GLU 1 3 -4.465 -5.965 2.777 1.00 0.00 C ATOM 40 CG GLU 1 3 -4.753 -6.674 1.462 1.00 0.00 C ATOM 41 CD GLU 1 3 -4.304 -8.120 1.459 1.00 0.00 C ATOM 42 OE1 GLU 1 3 -3.169 -8.399 1.026 1.00 0.00 O ATOM 43 OE2 GLU 1 3 -5.096 -8.991 1.884 1.00 0.00 O1- ATOM 0 H GLU 1 3 -2.368 -7.341 2.868 1.00 0.00 H new ATOM 0 HA GLU 1 3 -2.935 -4.659 2.048 1.00 0.00 H new ATOM 0 HB2 GLU 1 3 -4.601 -6.672 3.595 1.00 0.00 H new ATOM 0 HB3 GLU 1 3 -5.198 -5.171 2.917 1.00 0.00 H new ATOM 0 HG2 GLU 1 3 -5.823 -6.631 1.259 1.00 0.00 H new ATOM 0 HG3 GLU 1 3 -4.254 -6.142 0.652 1.00 0.00 H new ATOM 50 N THR 1 4 -2.583 -3.349 4.112 1.00 0.00 N ATOM 51 CA THR 1 4 -2.386 -2.517 5.285 1.00 0.00 C ATOM 52 C THR 1 4 -3.580 -1.592 5.485 1.00 0.00 C ATOM 53 O THR 1 4 -4.336 -1.321 4.546 1.00 0.00 O ATOM 54 CB THR 1 4 -1.102 -1.674 5.151 1.00 0.00 C ATOM 55 OG1 THR 1 4 -1.146 -0.896 3.949 1.00 0.00 O ATOM 56 CG2 THR 1 4 0.133 -2.563 5.134 1.00 0.00 C ATOM 0 H THR 1 4 -2.457 -2.857 3.227 1.00 0.00 H new ATOM 0 HA THR 1 4 -2.288 -3.174 6.149 1.00 0.00 H new ATOM 0 HB THR 1 4 -1.043 -1.010 6.013 1.00 0.00 H new ATOM 0 HG1 THR 1 4 -0.327 -0.363 3.874 1.00 0.00 H new ATOM 0 HG21 THR 1 4 1.025 -1.944 5.039 1.00 0.00 H new ATOM 0 HG22 THR 1 4 0.184 -3.133 6.062 1.00 0.00 H new ATOM 0 HG23 THR 1 4 0.076 -3.249 4.289 1.00 0.00 H new ATOM 64 N ASN 1 5 -3.753 -1.107 6.703 1.00 0.00 N ATOM 65 CA ASN 1 5 -4.864 -0.221 7.012 1.00 0.00 C ATOM 66 C ASN 1 5 -4.469 1.222 6.718 1.00 0.00 C ATOM 67 O ASN 1 5 -4.560 2.103 7.573 1.00 0.00 O ATOM 68 CB ASN 1 5 -5.290 -0.383 8.473 1.00 0.00 C ATOM 69 CG ASN 1 5 -6.672 0.183 8.743 1.00 0.00 C ATOM 70 OD1 ASN 1 5 -6.827 1.344 9.124 1.00 0.00 O ATOM 71 ND2 ASN 1 5 -7.692 -0.638 8.543 1.00 0.00 N ATOM 0 H ASN 1 5 -3.140 -1.311 7.493 1.00 0.00 H new ATOM 0 HA ASN 1 5 -5.715 -0.485 6.384 1.00 0.00 H new ATOM 0 HB2 ASN 1 5 -5.276 -1.441 8.737 1.00 0.00 H new ATOM 0 HB3 ASN 1 5 -4.565 0.115 9.117 1.00 0.00 H new ATOM 0 HD21 ASN 1 5 -8.646 -0.315 8.705 1.00 0.00 H new ATOM 0 HD22 ASN 1 5 -7.524 -1.593 8.227 1.00 0.00 H new ATOM 78 N LYS 1 6 -3.998 1.444 5.502 1.00 0.00 N ATOM 79 CA LYS 1 6 -3.583 2.764 5.059 1.00 0.00 C ATOM 80 C LYS 1 6 -4.264 3.114 3.745 1.00 0.00 C ATOM 81 O LYS 1 6 -4.722 2.231 3.020 1.00 0.00 O ATOM 82 CB LYS 1 6 -2.061 2.813 4.907 1.00 0.00 C ATOM 83 CG LYS 1 6 -1.330 2.762 6.235 1.00 0.00 C ATOM 84 CD LYS 1 6 0.175 2.738 6.052 1.00 0.00 C ATOM 85 CE LYS 1 6 0.890 2.830 7.391 1.00 0.00 C ATOM 86 NZ LYS 1 6 2.360 2.682 7.248 1.00 0.00 N1+ ATOM 0 H LYS 1 6 -3.893 0.716 4.796 1.00 0.00 H new ATOM 0 HA LYS 1 6 -3.880 3.499 5.807 1.00 0.00 H new ATOM 0 HB2 LYS 1 6 -1.736 1.977 4.288 1.00 0.00 H new ATOM 0 HB3 LYS 1 6 -1.783 3.726 4.381 1.00 0.00 H new ATOM 0 HG2 LYS 1 6 -1.609 3.627 6.836 1.00 0.00 H new ATOM 0 HG3 LYS 1 6 -1.643 1.876 6.788 1.00 0.00 H new ATOM 0 HD2 LYS 1 6 0.468 1.820 5.542 1.00 0.00 H new ATOM 0 HD3 LYS 1 6 0.480 3.568 5.415 1.00 0.00 H new ATOM 0 HE2 LYS 1 6 0.666 3.790 7.856 1.00 0.00 H new ATOM 0 HE3 LYS 1 6 0.511 2.056 8.058 1.00 0.00 H new ATOM 0 HZ1 LYS 1 6 2.814 2.818 8.174 1.00 0.00 H new ATOM 0 HZ2 LYS 1 6 2.580 1.730 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS 1 6 2.717 3.394 6.579 1.00 0.00 H new ATOM 100 N LYS 1 7 -4.347 4.404 3.460 1.00 0.00 N ATOM 101 CA LYS 1 7 -5.015 4.888 2.263 1.00 0.00 C ATOM 102 C LYS 1 7 -4.057 4.912 1.079 1.00 0.00 C ATOM 103 O LYS 1 7 -2.859 5.146 1.242 1.00 0.00 O ATOM 104 CB LYS 1 7 -5.550 6.288 2.532 1.00 0.00 C ATOM 105 CG LYS 1 7 -6.440 6.351 3.758 1.00 0.00 C ATOM 106 CD LYS 1 7 -6.429 7.734 4.369 1.00 0.00 C ATOM 107 CE LYS 1 7 -7.198 7.771 5.676 1.00 0.00 C ATOM 108 NZ LYS 1 7 -6.589 6.874 6.694 1.00 0.00 N1+ ATOM 0 H LYS 1 7 -3.956 5.140 4.048 1.00 0.00 H new ATOM 0 HA LYS 1 7 -5.837 4.216 2.015 1.00 0.00 H new ATOM 0 HB2 LYS 1 7 -4.712 6.974 2.661 1.00 0.00 H new ATOM 0 HB3 LYS 1 7 -6.112 6.631 1.663 1.00 0.00 H new ATOM 0 HG2 LYS 1 7 -7.460 6.079 3.485 1.00 0.00 H new ATOM 0 HG3 LYS 1 7 -6.102 5.622 4.494 1.00 0.00 H new ATOM 0 HD2 LYS 1 7 -5.400 8.048 4.542 1.00 0.00 H new ATOM 0 HD3 LYS 1 7 -6.866 8.446 3.668 1.00 0.00 H new ATOM 0 HE2 LYS 1 7 -7.221 8.792 6.057 1.00 0.00 H new ATOM 0 HE3 LYS 1 7 -8.232 7.473 5.499 1.00 0.00 H new ATOM 0 HZ1 LYS 1 7 -6.918 7.150 7.641 1.00 0.00 H new ATOM 0 HZ2 LYS 1 7 -6.870 5.891 6.503 1.00 0.00 H new ATOM 0 HZ3 LYS 1 7 -5.553 6.953 6.651 1.00 0.00 H new ATOM 122 N CYS 1 8 -4.592 4.680 -0.109 1.00 0.00 N ATOM 123 CA CYS 1 8 -3.787 4.658 -1.322 1.00 0.00 C ATOM 124 C CYS 1 8 -3.700 6.050 -1.943 1.00 0.00 C ATOM 125 O CYS 1 8 -4.400 6.976 -1.527 1.00 0.00 O ATOM 126 CB CYS 1 8 -4.391 3.683 -2.332 1.00 0.00 C ATOM 127 SG CYS 1 8 -6.083 4.115 -2.854 1.00 0.00 S ATOM 0 H CYS 1 8 -5.585 4.503 -0.260 1.00 0.00 H new ATOM 0 HA CYS 1 8 -2.781 4.332 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS 1 8 -3.749 3.642 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS 1 8 -4.399 2.683 -1.897 1.00 0.00 H new ATOM 132 N GLN 1 9 -2.843 6.180 -2.947 1.00 0.00 N ATOM 133 CA GLN 1 9 -2.650 7.439 -3.655 1.00 0.00 C ATOM 134 C GLN 1 9 -3.505 7.491 -4.915 1.00 0.00 C ATOM 135 O GLN 1 9 -3.164 8.179 -5.880 1.00 0.00 O ATOM 136 CB GLN 1 9 -1.173 7.622 -4.026 1.00 0.00 C ATOM 137 CG GLN 1 9 -0.329 8.253 -2.929 1.00 0.00 C ATOM 138 CD GLN 1 9 -0.189 7.370 -1.706 1.00 0.00 C ATOM 139 OE1 GLN 1 9 -0.184 6.142 -1.804 1.00 0.00 O ATOM 140 NE2 GLN 1 9 -0.081 7.990 -0.547 1.00 0.00 N ATOM 0 H GLN 1 9 -2.262 5.416 -3.294 1.00 0.00 H new ATOM 0 HA GLN 1 9 -2.957 8.248 -2.991 1.00 0.00 H new ATOM 0 HB2 GLN 1 9 -0.751 6.650 -4.280 1.00 0.00 H new ATOM 0 HB3 GLN 1 9 -1.109 8.242 -4.921 1.00 0.00 H new ATOM 0 HG2 GLN 1 9 0.662 8.476 -3.324 1.00 0.00 H new ATOM 0 HG3 GLN 1 9 -0.776 9.203 -2.635 1.00 0.00 H new ATOM 0 HE21 GLN 1 9 -0.090 9.009 -0.511 1.00 0.00 H new ATOM 0 HE22 GLN 1 9 0.011 7.450 0.314 1.00 0.00 H new ATOM 149 N GLY 1 10 -4.614 6.767 -4.903 1.00 0.00 N ATOM 150 CA GLY 1 10 -5.470 6.705 -6.068 1.00 0.00 C ATOM 151 C GLY 1 10 -5.057 5.597 -7.011 1.00 0.00 C ATOM 152 O GLY 1 10 -4.206 5.793 -7.881 1.00 0.00 O ATOM 0 H GLY 1 10 -4.937 6.220 -4.105 1.00 0.00 H new ATOM 0 HA2 GLY 1 10 -6.502 6.548 -5.753 1.00 0.00 H new ATOM 0 HA3 GLY 1 10 -5.439 7.660 -6.593 1.00 0.00 H new ATOM 156 N GLY 1 11 -5.635 4.422 -6.820 1.00 0.00 N ATOM 157 CA GLY 1 11 -5.329 3.297 -7.678 1.00 0.00 C ATOM 158 C GLY 1 11 -4.172 2.468 -7.163 1.00 0.00 C ATOM 159 O GLY 1 11 -4.261 1.243 -7.093 1.00 0.00 O ATOM 0 H GLY 1 11 -6.313 4.227 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY 1 11 -6.212 2.664 -7.769 1.00 0.00 H new ATOM 0 HA3 GLY 1 11 -5.093 3.661 -8.678 1.00 0.00 H new ATOM 163 N SER 1 12 -3.090 3.130 -6.785 1.00 0.00 N ATOM 164 CA SER 1 12 -1.898 2.435 -6.332 1.00 0.00 C ATOM 165 C SER 1 12 -1.435 2.949 -4.977 1.00 0.00 C ATOM 166 O SER 1 12 -1.967 3.928 -4.451 1.00 0.00 O ATOM 167 CB SER 1 12 -0.778 2.580 -7.358 1.00 0.00 C ATOM 168 OG SER 1 12 -1.168 2.046 -8.615 1.00 0.00 O ATOM 0 H SER 1 12 -3.014 4.147 -6.783 1.00 0.00 H new ATOM 0 HA SER 1 12 -2.150 1.380 -6.224 1.00 0.00 H new ATOM 0 HB2 SER 1 12 -0.517 3.632 -7.471 1.00 0.00 H new ATOM 0 HB3 SER 1 12 0.115 2.067 -7.002 1.00 0.00 H new ATOM 0 HG SER 1 12 -0.435 2.152 -9.257 1.00 0.00 H new ATOM 174 N CYS 1 13 -0.452 2.265 -4.421 1.00 0.00 N ATOM 175 CA CYS 1 13 0.098 2.605 -3.122 1.00 0.00 C ATOM 176 C CYS 1 13 1.617 2.473 -3.170 1.00 0.00 C ATOM 177 O CYS 1 13 2.261 2.038 -2.215 1.00 0.00 O ATOM 178 CB CYS 1 13 -0.495 1.682 -2.060 1.00 0.00 C ATOM 179 SG CYS 1 13 -0.040 2.113 -0.357 1.00 0.00 S ATOM 0 H CYS 1 13 -0.011 1.456 -4.859 1.00 0.00 H new ATOM 0 HA CYS 1 13 -0.156 3.633 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 -1.581 1.697 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 -0.173 0.661 -2.262 1.00 0.00 H new ATOM 184 N ALA 1 14 2.177 2.860 -4.307 1.00 0.00 N ATOM 185 CA ALA 1 14 3.605 2.715 -4.561 1.00 0.00 C ATOM 186 C ALA 1 14 4.447 3.449 -3.521 1.00 0.00 C ATOM 187 O ALA 1 14 5.397 2.891 -2.978 1.00 0.00 O ATOM 188 CB ALA 1 14 3.936 3.219 -5.959 1.00 0.00 C ATOM 0 H ALA 1 14 1.658 3.282 -5.077 1.00 0.00 H new ATOM 0 HA ALA 1 14 3.850 1.655 -4.488 1.00 0.00 H new ATOM 0 HB1 ALA 1 14 5.005 3.108 -6.142 1.00 0.00 H new ATOM 0 HB2 ALA 1 14 3.379 2.640 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA 1 14 3.661 4.271 -6.041 1.00 0.00 H new ATOM 194 N SER 1 15 4.082 4.691 -3.233 1.00 0.00 N ATOM 195 CA SER 1 15 4.874 5.532 -2.346 1.00 0.00 C ATOM 196 C SER 1 15 4.774 5.084 -0.886 1.00 0.00 C ATOM 197 O SER 1 15 5.770 5.096 -0.158 1.00 0.00 O ATOM 198 CB SER 1 15 4.438 6.988 -2.495 1.00 0.00 C ATOM 199 OG SER 1 15 3.028 7.107 -2.433 1.00 0.00 O ATOM 0 H SER 1 15 3.242 5.138 -3.601 1.00 0.00 H new ATOM 0 HA SER 1 15 5.920 5.435 -2.635 1.00 0.00 H new ATOM 0 HB2 SER 1 15 4.892 7.589 -1.707 1.00 0.00 H new ATOM 0 HB3 SER 1 15 4.798 7.383 -3.445 1.00 0.00 H new ATOM 0 HG SER 1 15 2.775 8.049 -2.529 1.00 0.00 H new ATOM 205 N VAL 1 16 3.578 4.691 -0.460 1.00 0.00 N ATOM 206 CA VAL 1 16 3.370 4.232 0.911 1.00 0.00 C ATOM 207 C VAL 1 16 4.169 2.961 1.176 1.00 0.00 C ATOM 208 O VAL 1 16 4.977 2.911 2.103 1.00 0.00 O ATOM 209 CB VAL 1 16 1.874 3.985 1.206 1.00 0.00 C ATOM 210 CG1 VAL 1 16 1.670 3.341 2.572 1.00 0.00 C ATOM 211 CG2 VAL 1 16 1.096 5.286 1.116 1.00 0.00 C ATOM 0 H VAL 1 16 2.740 4.681 -1.041 1.00 0.00 H new ATOM 0 HA VAL 1 16 3.720 5.021 1.577 1.00 0.00 H new ATOM 0 HB VAL 1 16 1.498 3.292 0.453 1.00 0.00 H new ATOM 0 HG11 VAL 1 16 0.605 3.183 2.744 1.00 0.00 H new ATOM 0 HG12 VAL 1 16 2.189 2.383 2.604 1.00 0.00 H new ATOM 0 HG13 VAL 1 16 2.069 3.996 3.346 1.00 0.00 H new ATOM 0 HG21 VAL 1 16 0.044 5.096 1.326 1.00 0.00 H new ATOM 0 HG22 VAL 1 16 1.489 5.996 1.844 1.00 0.00 H new ATOM 0 HG23 VAL 1 16 1.196 5.701 0.113 1.00 0.00 H new ATOM 221 N CYS 1 17 3.961 1.948 0.346 1.00 0.00 N ATOM 222 CA CYS 1 17 4.681 0.686 0.474 1.00 0.00 C ATOM 223 C CYS 1 17 6.192 0.884 0.384 1.00 0.00 C ATOM 224 O CYS 1 17 6.959 0.184 1.050 1.00 0.00 O ATOM 225 CB CYS 1 17 4.209 -0.289 -0.599 1.00 0.00 C ATOM 226 SG CYS 1 17 2.469 -0.780 -0.411 1.00 0.00 S ATOM 0 H CYS 1 17 3.296 1.975 -0.427 1.00 0.00 H new ATOM 0 HA CYS 1 17 4.465 0.274 1.460 1.00 0.00 H new ATOM 0 HB2 CYS 1 17 4.347 0.167 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS 1 17 4.836 -1.180 -0.571 1.00 0.00 H new ATOM 231 N ARG 1 18 6.613 1.848 -0.427 1.00 0.00 N ATOM 232 CA ARG 1 18 8.030 2.156 -0.588 1.00 0.00 C ATOM 233 C ARG 1 18 8.620 2.680 0.718 1.00 0.00 C ATOM 234 O ARG 1 18 9.804 2.490 0.999 1.00 0.00 O ATOM 235 CB ARG 1 18 8.217 3.186 -1.703 1.00 0.00 C ATOM 236 CG ARG 1 18 9.667 3.522 -2.004 1.00 0.00 C ATOM 237 CD ARG 1 18 9.768 4.575 -3.092 1.00 0.00 C ATOM 238 NE ARG 1 18 9.099 5.819 -2.712 1.00 0.00 N ATOM 239 CZ ARG 1 18 8.462 6.617 -3.568 1.00 0.00 C ATOM 240 NH1 ARG 1 18 8.392 6.301 -4.855 1.00 0.00 N1+ ATOM 241 NH2 ARG 1 18 7.891 7.731 -3.131 1.00 0.00 N ATOM 0 H ARG 1 18 5.991 2.432 -0.985 1.00 0.00 H new ATOM 0 HA ARG 1 18 8.556 1.240 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG 1 18 7.747 2.810 -2.612 1.00 0.00 H new ATOM 0 HB3 ARG 1 18 7.693 4.102 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG 1 18 10.156 3.882 -1.099 1.00 0.00 H new ATOM 0 HG3 ARG 1 18 10.196 2.621 -2.315 1.00 0.00 H new ATOM 0 HD2 ARG 1 18 10.818 4.778 -3.304 1.00 0.00 H new ATOM 0 HD3 ARG 1 18 9.325 4.191 -4.011 1.00 0.00 H new ATOM 0 HE ARG 1 18 9.122 6.093 -1.730 1.00 0.00 H new ATOM 0 HH11 ARG 1 18 8.827 5.443 -5.194 1.00 0.00 H new ATOM 0 HH12 ARG 1 18 7.903 6.916 -5.505 1.00 0.00 H new ATOM 0 HH21 ARG 1 18 7.940 7.975 -2.142 1.00 0.00 H new ATOM 0 HH22 ARG 1 18 7.403 8.344 -3.784 1.00 0.00 H new ATOM 255 N LYS 1 19 7.786 3.329 1.515 1.00 0.00 N ATOM 256 CA LYS 1 19 8.218 3.867 2.793 1.00 0.00 C ATOM 257 C LYS 1 19 8.106 2.801 3.879 1.00 0.00 C ATOM 258 O LYS 1 19 8.982 2.681 4.736 1.00 0.00 O ATOM 259 CB LYS 1 19 7.372 5.089 3.162 1.00 0.00 C ATOM 260 CG LYS 1 19 7.873 5.838 4.387 1.00 0.00 C ATOM 261 CD LYS 1 19 6.949 6.989 4.748 1.00 0.00 C ATOM 262 CE LYS 1 19 7.482 7.793 5.924 1.00 0.00 C ATOM 263 NZ LYS 1 19 7.643 6.960 7.145 1.00 0.00 N1+ ATOM 0 H LYS 1 19 6.803 3.496 1.298 1.00 0.00 H new ATOM 0 HA LYS 1 19 9.261 4.173 2.711 1.00 0.00 H new ATOM 0 HB2 LYS 1 19 7.350 5.773 2.314 1.00 0.00 H new ATOM 0 HB3 LYS 1 19 6.346 4.768 3.339 1.00 0.00 H new ATOM 0 HG2 LYS 1 19 7.948 5.151 5.230 1.00 0.00 H new ATOM 0 HG3 LYS 1 19 8.876 6.220 4.197 1.00 0.00 H new ATOM 0 HD2 LYS 1 19 6.829 7.643 3.885 1.00 0.00 H new ATOM 0 HD3 LYS 1 19 5.961 6.599 4.992 1.00 0.00 H new ATOM 0 HE2 LYS 1 19 8.443 8.232 5.656 1.00 0.00 H new ATOM 0 HE3 LYS 1 19 6.802 8.618 6.136 1.00 0.00 H new ATOM 0 HZ1 LYS 1 19 7.861 7.572 7.957 1.00 0.00 H new ATOM 0 HZ2 LYS 1 19 6.761 6.441 7.330 1.00 0.00 H new ATOM 0 HZ3 LYS 1 19 8.420 6.283 7.004 1.00 0.00 H new ATOM 277 N VAL 1 20 7.031 2.022 3.826 1.00 0.00 N ATOM 278 CA VAL 1 20 6.789 0.980 4.818 1.00 0.00 C ATOM 279 C VAL 1 20 7.803 -0.154 4.695 1.00 0.00 C ATOM 280 O VAL 1 20 8.647 -0.336 5.569 1.00 0.00 O ATOM 281 CB VAL 1 20 5.364 0.392 4.702 1.00 0.00 C ATOM 282 CG1 VAL 1 20 5.123 -0.662 5.774 1.00 0.00 C ATOM 283 CG2 VAL 1 20 4.319 1.489 4.800 1.00 0.00 C ATOM 0 H VAL 1 20 6.312 2.092 3.106 1.00 0.00 H new ATOM 0 HA VAL 1 20 6.896 1.457 5.792 1.00 0.00 H new ATOM 0 HB VAL 1 20 5.277 -0.084 3.725 1.00 0.00 H new ATOM 0 HG11 VAL 1 20 4.114 -1.061 5.672 1.00 0.00 H new ATOM 0 HG12 VAL 1 20 5.846 -1.470 5.659 1.00 0.00 H new ATOM 0 HG13 VAL 1 20 5.237 -0.211 6.760 1.00 0.00 H new ATOM 0 HG21 VAL 1 20 3.324 1.052 4.716 1.00 0.00 H new ATOM 0 HG22 VAL 1 20 4.413 1.996 5.760 1.00 0.00 H new ATOM 0 HG23 VAL 1 20 4.469 2.208 3.994 1.00 0.00 H new ATOM 293 N ILE 1 21 7.728 -0.906 3.603 1.00 0.00 N ATOM 294 CA ILE 1 21 8.571 -2.083 3.446 1.00 0.00 C ATOM 295 C ILE 1 21 9.759 -1.811 2.529 1.00 0.00 C ATOM 296 O ILE 1 21 10.833 -2.380 2.717 1.00 0.00 O ATOM 297 CB ILE 1 21 7.776 -3.300 2.922 1.00 0.00 C ATOM 298 CG1 ILE 1 21 7.080 -2.976 1.596 1.00 0.00 C ATOM 299 CG2 ILE 1 21 6.760 -3.752 3.963 1.00 0.00 C ATOM 300 CD1 ILE 1 21 6.339 -4.151 0.996 1.00 0.00 C ATOM 0 H ILE 1 21 7.099 -0.724 2.821 1.00 0.00 H new ATOM 0 HA ILE 1 21 8.947 -2.321 4.441 1.00 0.00 H new ATOM 0 HB ILE 1 21 8.479 -4.113 2.740 1.00 0.00 H new ATOM 0 HG12 ILE 1 21 6.378 -2.157 1.755 1.00 0.00 H new ATOM 0 HG13 ILE 1 21 7.824 -2.624 0.882 1.00 0.00 H new ATOM 0 HG21 ILE 1 21 6.206 -4.610 3.582 1.00 0.00 H new ATOM 0 HG22 ILE 1 21 7.279 -4.033 4.880 1.00 0.00 H new ATOM 0 HG23 ILE 1 21 6.067 -2.937 4.173 1.00 0.00 H new ATOM 0 HD11 ILE 1 21 5.872 -3.847 0.059 1.00 0.00 H new ATOM 0 HD12 ILE 1 21 7.040 -4.964 0.805 1.00 0.00 H new ATOM 0 HD13 ILE 1 21 5.571 -4.490 1.691 1.00 0.00 H new ATOM 312 N GLY 1 22 9.576 -0.941 1.543 1.00 0.00 N ATOM 313 CA GLY 1 22 10.682 -0.584 0.676 1.00 0.00 C ATOM 314 C GLY 1 22 10.321 -0.580 -0.796 1.00 0.00 C ATOM 315 O GLY 1 22 10.725 0.318 -1.533 1.00 0.00 O ATOM 0 H GLY 1 22 8.691 -0.481 1.330 1.00 0.00 H new ATOM 0 HA2 GLY 1 22 11.047 0.404 0.955 1.00 0.00 H new ATOM 0 HA3 GLY 1 22 11.501 -1.284 0.839 1.00 0.00 H new ATOM 319 N VAL 1 23 9.559 -1.573 -1.231 1.00 0.00 N ATOM 320 CA VAL 1 23 9.220 -1.697 -2.644 1.00 0.00 C ATOM 321 C VAL 1 23 8.112 -0.726 -3.025 1.00 0.00 C ATOM 322 O VAL 1 23 7.236 -0.421 -2.219 1.00 0.00 O ATOM 323 CB VAL 1 23 8.776 -3.128 -3.021 1.00 0.00 C ATOM 324 CG1 VAL 1 23 9.853 -4.142 -2.676 1.00 0.00 C ATOM 325 CG2 VAL 1 23 7.462 -3.487 -2.347 1.00 0.00 C ATOM 0 H VAL 1 23 9.166 -2.300 -0.633 1.00 0.00 H new ATOM 0 HA VAL 1 23 10.130 -1.461 -3.195 1.00 0.00 H new ATOM 0 HB VAL 1 23 8.621 -3.154 -4.100 1.00 0.00 H new ATOM 0 HG11 VAL 1 23 9.514 -5.141 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL 1 23 10.765 -3.904 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL 1 23 10.053 -4.110 -1.605 1.00 0.00 H new ATOM 0 HG21 VAL 1 23 7.173 -4.499 -2.630 1.00 0.00 H new ATOM 0 HG22 VAL 1 23 7.581 -3.432 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL 1 23 6.688 -2.787 -2.662 1.00 0.00 H new ATOM 335 N ALA 1 24 8.147 -0.256 -4.259 1.00 0.00 N ATOM 336 CA ALA 1 24 7.137 0.667 -4.746 1.00 0.00 C ATOM 337 C ALA 1 24 6.055 -0.089 -5.501 1.00 0.00 C ATOM 338 O ALA 1 24 5.482 0.409 -6.471 1.00 0.00 O ATOM 339 CB ALA 1 24 7.767 1.741 -5.623 1.00 0.00 C ATOM 0 H ALA 1 24 8.864 -0.498 -4.943 1.00 0.00 H new ATOM 0 HA ALA 1 24 6.676 1.163 -3.892 1.00 0.00 H new ATOM 0 HB1 ALA 1 24 6.993 2.422 -5.977 1.00 0.00 H new ATOM 0 HB2 ALA 1 24 8.503 2.298 -5.044 1.00 0.00 H new ATOM 0 HB3 ALA 1 24 8.257 1.273 -6.477 1.00 0.00 H new ATOM 345 N ALA 1 25 5.791 -1.304 -5.053 1.00 0.00 N ATOM 346 CA ALA 1 25 4.721 -2.104 -5.609 1.00 0.00 C ATOM 347 C ALA 1 25 3.570 -2.167 -4.623 1.00 0.00 C ATOM 348 O ALA 1 25 3.681 -2.777 -3.557 1.00 0.00 O ATOM 349 CB ALA 1 25 5.213 -3.500 -5.950 1.00 0.00 C ATOM 0 H ALA 1 25 6.309 -1.758 -4.300 1.00 0.00 H new ATOM 0 HA ALA 1 25 4.374 -1.639 -6.532 1.00 0.00 H new ATOM 0 HB1 ALA 1 25 4.392 -4.084 -6.366 1.00 0.00 H new ATOM 0 HB2 ALA 1 25 6.018 -3.433 -6.682 1.00 0.00 H new ATOM 0 HB3 ALA 1 25 5.582 -3.986 -5.047 1.00 0.00 H new ATOM 355 N GLY 1 26 2.478 -1.520 -4.976 1.00 0.00 N ATOM 356 CA GLY 1 26 1.341 -1.443 -4.088 1.00 0.00 C ATOM 357 C GLY 1 26 0.091 -1.021 -4.819 1.00 0.00 C ATOM 358 O GLY 1 26 0.139 -0.157 -5.696 1.00 0.00 O ATOM 0 H GLY 1 26 2.356 -1.042 -5.869 1.00 0.00 H new ATOM 0 HA2 GLY 1 26 1.179 -2.414 -3.619 1.00 0.00 H new ATOM 0 HA3 GLY 1 26 1.552 -0.734 -3.287 1.00 0.00 H new ATOM 362 N LYS 1 27 -1.030 -1.616 -4.455 1.00 0.00 N ATOM 363 CA LYS 1 27 -2.293 -1.345 -5.123 1.00 0.00 C ATOM 364 C LYS 1 27 -3.320 -0.849 -4.124 1.00 0.00 C ATOM 365 O LYS 1 27 -3.053 -0.785 -2.924 1.00 0.00 O ATOM 366 CB LYS 1 27 -2.805 -2.601 -5.836 1.00 0.00 C ATOM 367 CG LYS 1 27 -1.916 -3.054 -6.985 1.00 0.00 C ATOM 368 CD LYS 1 27 -2.444 -4.319 -7.648 1.00 0.00 C ATOM 369 CE LYS 1 27 -3.817 -4.111 -8.274 1.00 0.00 C ATOM 370 NZ LYS 1 27 -3.806 -3.043 -9.308 1.00 0.00 N1+ ATOM 0 H LYS 1 27 -1.093 -2.294 -3.696 1.00 0.00 H new ATOM 0 HA LYS 1 27 -2.129 -0.568 -5.870 1.00 0.00 H new ATOM 0 HB2 LYS 1 27 -2.889 -3.411 -5.112 1.00 0.00 H new ATOM 0 HB3 LYS 1 27 -3.808 -2.409 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS 1 27 -1.847 -2.258 -7.726 1.00 0.00 H new ATOM 0 HG3 LYS 1 27 -0.907 -3.233 -6.614 1.00 0.00 H new ATOM 0 HD2 LYS 1 27 -1.742 -4.645 -8.416 1.00 0.00 H new ATOM 0 HD3 LYS 1 27 -2.501 -5.118 -6.909 1.00 0.00 H new ATOM 0 HE2 LYS 1 27 -4.155 -5.045 -8.722 1.00 0.00 H new ATOM 0 HE3 LYS 1 27 -4.534 -3.853 -7.495 1.00 0.00 H new ATOM 0 HZ1 LYS 1 27 -4.696 -3.072 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS 1 27 -3.709 -2.115 -8.848 1.00 0.00 H new ATOM 0 HZ3 LYS 1 27 -3.005 -3.194 -9.954 1.00 0.00 H new ATOM 384 N CYS 1 28 -4.484 -0.488 -4.624 1.00 0.00 N ATOM 385 CA CYS 1 28 -5.540 0.030 -3.774 1.00 0.00 C ATOM 386 C CYS 1 28 -6.745 -0.900 -3.780 1.00 0.00 C ATOM 387 O CYS 1 28 -7.454 -1.013 -4.781 1.00 0.00 O ATOM 388 CB CYS 1 28 -5.946 1.428 -4.236 1.00 0.00 C ATOM 389 SG CYS 1 28 -7.012 2.322 -3.062 1.00 0.00 S ATOM 0 H CYS 1 28 -4.724 -0.543 -5.614 1.00 0.00 H new ATOM 0 HA CYS 1 28 -5.163 0.090 -2.753 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -5.045 2.016 -4.412 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -6.465 1.346 -5.191 1.00 0.00 H new ATOM 394 N ILE 1 29 -6.963 -1.568 -2.660 1.00 0.00 N ATOM 395 CA ILE 1 29 -8.101 -2.458 -2.505 1.00 0.00 C ATOM 396 C ILE 1 29 -9.133 -1.830 -1.579 1.00 0.00 C ATOM 397 O ILE 1 29 -8.904 -1.721 -0.375 1.00 0.00 O ATOM 398 CB ILE 1 29 -7.677 -3.834 -1.937 1.00 0.00 C ATOM 399 CG1 ILE 1 29 -6.747 -4.553 -2.917 1.00 0.00 C ATOM 400 CG2 ILE 1 29 -8.899 -4.693 -1.635 1.00 0.00 C ATOM 401 CD1 ILE 1 29 -6.245 -5.891 -2.413 1.00 0.00 C ATOM 0 H ILE 1 29 -6.361 -1.510 -1.838 1.00 0.00 H new ATOM 0 HA ILE 1 29 -8.533 -2.613 -3.494 1.00 0.00 H new ATOM 0 HB ILE 1 29 -7.138 -3.668 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE 1 29 -7.274 -4.704 -3.859 1.00 0.00 H new ATOM 0 HG13 ILE 1 29 -5.892 -3.911 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE 1 29 -8.578 -5.655 -1.237 1.00 0.00 H new ATOM 0 HG22 ILE 1 29 -9.526 -4.188 -0.901 1.00 0.00 H new ATOM 0 HG23 ILE 1 29 -9.468 -4.851 -2.551 1.00 0.00 H new ATOM 0 HD11 ILE 1 29 -5.592 -6.340 -3.161 1.00 0.00 H new ATOM 0 HD12 ILE 1 29 -5.689 -5.746 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE 1 29 -7.092 -6.551 -2.228 1.00 0.00 H new ATOM 413 N ASN 1 30 -10.251 -1.396 -2.155 1.00 0.00 N ATOM 414 CA ASN 1 30 -11.359 -0.820 -1.395 1.00 0.00 C ATOM 415 C ASN 1 30 -10.905 0.377 -0.561 1.00 0.00 C ATOM 416 O ASN 1 30 -11.320 0.544 0.586 1.00 0.00 O ATOM 417 CB ASN 1 30 -11.996 -1.880 -0.497 1.00 0.00 C ATOM 418 CG ASN 1 30 -12.546 -3.058 -1.279 1.00 0.00 C ATOM 419 OD1 ASN 1 30 -13.000 -2.914 -2.414 1.00 0.00 O ATOM 420 ND2 ASN 1 30 -12.507 -4.236 -0.680 1.00 0.00 N ATOM 0 H ASN 1 30 -10.415 -1.433 -3.161 1.00 0.00 H new ATOM 0 HA ASN 1 30 -12.102 -0.466 -2.109 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 -11.255 -2.238 0.217 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 -12.801 -1.425 0.080 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 -12.861 -5.064 -1.160 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 -12.123 -4.317 0.262 1.00 0.00 H new ATOM 427 N GLY 1 31 -10.044 1.203 -1.143 1.00 0.00 N ATOM 428 CA GLY 1 31 -9.560 2.382 -0.452 1.00 0.00 C ATOM 429 C GLY 1 31 -8.415 2.075 0.493 1.00 0.00 C ATOM 430 O GLY 1 31 -7.916 2.964 1.186 1.00 0.00 O ATOM 0 H GLY 1 31 -9.672 1.076 -2.084 1.00 0.00 H new ATOM 0 HA2 GLY 1 31 -9.233 3.120 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY 1 31 -10.379 2.831 0.109 1.00 0.00 H new ATOM 434 N ARG 1 32 -8.008 0.814 0.539 1.00 0.00 N ATOM 435 CA ARG 1 32 -6.909 0.393 1.396 1.00 0.00 C ATOM 436 C ARG 1 32 -5.661 0.127 0.567 1.00 0.00 C ATOM 437 O ARG 1 32 -5.728 -0.001 -0.657 1.00 0.00 O ATOM 438 CB ARG 1 32 -7.285 -0.865 2.187 1.00 0.00 C ATOM 439 CG ARG 1 32 -8.487 -0.700 3.110 1.00 0.00 C ATOM 440 CD ARG 1 32 -8.244 0.340 4.198 1.00 0.00 C ATOM 441 NE ARG 1 32 -8.360 1.711 3.698 1.00 0.00 N ATOM 442 CZ ARG 1 32 -8.783 2.741 4.426 1.00 0.00 C ATOM 443 NH1 ARG 1 32 -9.163 2.568 5.686 1.00 0.00 N1+ ATOM 444 NH2 ARG 1 32 -8.837 3.950 3.884 1.00 0.00 N ATOM 0 H ARG 1 32 -8.425 0.062 -0.010 1.00 0.00 H new ATOM 0 HA ARG 1 32 -6.704 1.199 2.101 1.00 0.00 H new ATOM 0 HB2 ARG 1 32 -7.492 -1.672 1.484 1.00 0.00 H new ATOM 0 HB3 ARG 1 32 -6.426 -1.174 2.783 1.00 0.00 H new ATOM 0 HG2 ARG 1 32 -9.357 -0.410 2.521 1.00 0.00 H new ATOM 0 HG3 ARG 1 32 -8.721 -1.659 3.573 1.00 0.00 H new ATOM 0 HD2 ARG 1 32 -8.960 0.190 5.006 1.00 0.00 H new ATOM 0 HD3 ARG 1 32 -7.250 0.194 4.621 1.00 0.00 H new ATOM 0 HE ARG 1 32 -8.099 1.888 2.728 1.00 0.00 H new ATOM 0 HH11 ARG 1 32 -9.132 1.638 6.105 1.00 0.00 H new ATOM 0 HH12 ARG 1 32 -9.486 3.365 6.235 1.00 0.00 H new ATOM 0 HH21 ARG 1 32 -8.555 4.087 2.913 1.00 0.00 H new ATOM 0 HH22 ARG 1 32 -9.161 4.743 4.438 1.00 0.00 H new ATOM 458 N CYS 1 33 -4.532 0.035 1.241 1.00 0.00 N ATOM 459 CA CYS 1 33 -3.253 -0.149 0.583 1.00 0.00 C ATOM 460 C CYS 1 33 -2.808 -1.597 0.679 1.00 0.00 C ATOM 461 O CYS 1 33 -2.824 -2.185 1.754 1.00 0.00 O ATOM 462 CB CYS 1 33 -2.207 0.771 1.219 1.00 0.00 C ATOM 463 SG CYS 1 33 -0.501 0.447 0.691 1.00 0.00 S ATOM 0 H CYS 1 33 -4.475 0.085 2.258 1.00 0.00 H new ATOM 0 HA CYS 1 33 -3.360 0.107 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS 1 33 -2.458 1.805 0.981 1.00 0.00 H new ATOM 0 HB3 CYS 1 33 -2.264 0.671 2.303 1.00 0.00 H new ATOM 468 N VAL 1 34 -2.438 -2.179 -0.446 1.00 0.00 N ATOM 469 CA VAL 1 34 -1.908 -3.529 -0.455 1.00 0.00 C ATOM 470 C VAL 1 34 -0.504 -3.541 -1.044 1.00 0.00 C ATOM 471 O VAL 1 34 -0.298 -3.208 -2.212 1.00 0.00 O ATOM 472 CB VAL 1 34 -2.824 -4.511 -1.222 1.00 0.00 C ATOM 473 CG1 VAL 1 34 -3.132 -4.001 -2.616 1.00 0.00 C ATOM 474 CG2 VAL 1 34 -2.205 -5.899 -1.274 1.00 0.00 C ATOM 0 H VAL 1 34 -2.495 -1.739 -1.364 1.00 0.00 H new ATOM 0 HA VAL 1 34 -1.866 -3.869 0.580 1.00 0.00 H new ATOM 0 HB VAL 1 34 -3.767 -4.580 -0.680 1.00 0.00 H new ATOM 0 HG11 VAL 1 34 -3.778 -4.713 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL 1 34 -3.637 -3.037 -2.548 1.00 0.00 H new ATOM 0 HG13 VAL 1 34 -2.203 -3.885 -3.175 1.00 0.00 H new ATOM 0 HG21 VAL 1 34 -2.867 -6.572 -1.818 1.00 0.00 H new ATOM 0 HG22 VAL 1 34 -1.242 -5.849 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL 1 34 -2.062 -6.272 -0.260 1.00 0.00 H new ATOM 484 N CYS 1 35 0.459 -3.902 -0.219 1.00 0.00 N ATOM 485 CA CYS 1 35 1.850 -3.912 -0.626 1.00 0.00 C ATOM 486 C CYS 1 35 2.230 -5.248 -1.244 1.00 0.00 C ATOM 487 O CYS 1 35 1.783 -6.306 -0.791 1.00 0.00 O ATOM 488 CB CYS 1 35 2.743 -3.609 0.573 1.00 0.00 C ATOM 489 SG CYS 1 35 2.489 -1.942 1.252 1.00 0.00 S ATOM 0 H CYS 1 35 0.301 -4.195 0.745 1.00 0.00 H new ATOM 0 HA CYS 1 35 1.993 -3.140 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS 1 35 2.554 -4.345 1.354 1.00 0.00 H new ATOM 0 HB3 CYS 1 35 3.786 -3.719 0.278 1.00 0.00 H new ATOM 494 N TYR 1 36 3.043 -5.190 -2.287 1.00 0.00 N ATOM 495 CA TYR 1 36 3.514 -6.389 -2.961 1.00 0.00 C ATOM 496 C TYR 1 36 5.037 -6.462 -2.904 1.00 0.00 C ATOM 497 O TYR 1 36 5.721 -5.968 -3.800 1.00 0.00 O ATOM 498 CB TYR 1 36 3.034 -6.405 -4.417 1.00 0.00 C ATOM 499 CG TYR 1 36 1.560 -6.709 -4.577 1.00 0.00 C ATOM 500 CD1 TYR 1 36 1.138 -7.968 -4.980 1.00 0.00 C ATOM 501 CD2 TYR 1 36 0.593 -5.743 -4.326 1.00 0.00 C ATOM 502 CE1 TYR 1 36 -0.203 -8.259 -5.127 1.00 0.00 C ATOM 503 CE2 TYR 1 36 -0.750 -6.026 -4.471 1.00 0.00 C ATOM 504 CZ TYR 1 36 -1.143 -7.284 -4.872 1.00 0.00 C ATOM 505 OH TYR 1 36 -2.482 -7.570 -5.012 1.00 0.00 O ATOM 0 H TYR 1 36 3.392 -4.319 -2.687 1.00 0.00 H new ATOM 0 HA TYR 1 36 3.103 -7.260 -2.451 1.00 0.00 H new ATOM 0 HB2 TYR 1 36 3.246 -5.436 -4.869 1.00 0.00 H new ATOM 0 HB3 TYR 1 36 3.609 -7.147 -4.970 1.00 0.00 H new ATOM 0 HD1 TYR 1 36 1.872 -8.734 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR 1 36 0.897 -4.755 -4.013 1.00 0.00 H new ATOM 0 HE1 TYR 1 36 -0.514 -9.245 -5.440 1.00 0.00 H new ATOM 0 HE2 TYR 1 36 -1.489 -5.265 -4.271 1.00 0.00 H new ATOM 0 HH TYR 1 36 -3.011 -6.775 -4.793 1.00 0.00 H new ATOM 515 N PRO 1 37 5.584 -7.069 -1.834 1.00 0.00 N ATOM 516 CA PRO 1 37 7.034 -7.181 -1.639 1.00 0.00 C ATOM 517 C PRO 1 37 7.700 -8.054 -2.698 1.00 0.00 C ATOM 518 O PRO 1 37 7.584 -9.294 -2.613 1.00 0.00 O ATOM 519 CB PRO 1 37 7.175 -7.812 -0.253 1.00 0.00 C ATOM 520 CG PRO 1 37 5.868 -8.472 0.019 1.00 0.00 C ATOM 521 CD PRO 1 37 4.829 -7.692 -0.733 1.00 0.00 C ATOM 522 OXT PRO 1 37 8.349 -7.497 -3.609 1.00 0.00 O1- ATOM 0 HA PRO 1 37 7.524 -6.211 -1.723 1.00 0.00 H new ATOM 0 HB2 PRO 1 37 7.991 -8.534 -0.232 1.00 0.00 H new ATOM 0 HB3 PRO 1 37 7.398 -7.057 0.501 1.00 0.00 H new ATOM 0 HG2 PRO 1 37 5.884 -9.512 -0.308 1.00 0.00 H new ATOM 0 HG3 PRO 1 37 5.651 -8.477 1.087 1.00 0.00 H new ATOM 0 HD2 PRO 1 37 4.037 -8.340 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO 1 37 4.355 -6.943 -0.099 1.00 0.00 H new