USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 253 hydrogens (2 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.03) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -130:sc= -0.15 USER MOD Single : A 28 HIS : no HD1:sc= -0.0146 X(o=-0.015,f=-0.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.239 8.311 -0.455 1.00 0.00 N ATOM 2 CA GLU A 1 10.523 7.841 0.768 1.00 0.00 C ATOM 3 C GLU A 1 9.147 7.277 0.394 1.00 0.00 C ATOM 4 O GLU A 1 8.411 7.870 -0.373 1.00 0.00 O ATOM 5 CB GLU A 1 10.375 9.085 1.652 1.00 0.00 C ATOM 6 CG GLU A 1 10.113 8.657 3.100 1.00 0.00 C ATOM 7 CD GLU A 1 8.645 8.912 3.455 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.838 8.025 3.228 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.353 9.989 3.946 1.00 0.00 O ATOM 0 H1 GLU A 1 12.170 8.691 -0.188 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.365 7.514 -1.111 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.681 9.056 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 1 11.063 7.044 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.279 9.691 1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.554 9.705 1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.350 7.600 3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.763 9.212 3.777 1.00 0.00 H new ATOM 18 N CYS A 2 8.796 6.135 0.934 1.00 0.00 N ATOM 19 CA CYS A 2 7.466 5.525 0.617 1.00 0.00 C ATOM 20 C CYS A 2 6.769 5.055 1.900 1.00 0.00 C ATOM 21 O CYS A 2 7.346 5.064 2.972 1.00 0.00 O ATOM 22 CB CYS A 2 7.768 4.334 -0.302 1.00 0.00 C ATOM 23 SG CYS A 2 8.975 3.230 0.481 1.00 0.00 S ATOM 0 H CYS A 2 9.374 5.598 1.581 1.00 0.00 H new ATOM 0 HA CYS A 2 6.797 6.241 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.849 3.788 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.156 4.691 -1.256 1.00 0.00 H new ATOM 28 N LEU A 3 5.530 4.645 1.794 1.00 0.00 N ATOM 29 CA LEU A 3 4.784 4.174 3.001 1.00 0.00 C ATOM 30 C LEU A 3 4.972 2.663 3.182 1.00 0.00 C ATOM 31 O LEU A 3 4.689 1.885 2.291 1.00 0.00 O ATOM 32 CB LEU A 3 3.315 4.502 2.718 1.00 0.00 C ATOM 33 CG LEU A 3 3.136 6.019 2.598 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.007 6.320 1.610 1.00 0.00 C ATOM 35 CD2 LEU A 3 2.781 6.603 3.970 1.00 0.00 C ATOM 0 H LEU A 3 5.002 4.616 0.922 1.00 0.00 H new ATOM 0 HA LEU A 3 5.137 4.651 3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.995 4.015 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.685 4.114 3.519 1.00 0.00 H new ATOM 0 HG LEU A 3 4.063 6.467 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.878 7.399 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.257 5.905 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.081 5.871 1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.654 7.682 3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.853 6.155 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.583 6.387 4.676 1.00 0.00 H new ATOM 47 N GLY A 4 5.449 2.241 4.327 1.00 0.00 N ATOM 48 CA GLY A 4 5.656 0.780 4.566 1.00 0.00 C ATOM 49 C GLY A 4 4.321 0.115 4.927 1.00 0.00 C ATOM 50 O GLY A 4 3.259 0.638 4.641 1.00 0.00 O ATOM 0 H GLY A 4 5.704 2.847 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.076 0.313 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.375 0.633 5.372 1.00 0.00 H new ATOM 54 N PHE A 5 4.370 -1.037 5.552 1.00 0.00 N ATOM 55 CA PHE A 5 3.106 -1.744 5.936 1.00 0.00 C ATOM 56 C PHE A 5 2.453 -1.049 7.139 1.00 0.00 C ATOM 57 O PHE A 5 3.126 -0.621 8.059 1.00 0.00 O ATOM 58 CB PHE A 5 3.538 -3.170 6.302 1.00 0.00 C ATOM 59 CG PHE A 5 2.354 -3.951 6.834 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.251 -4.209 6.008 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.360 -4.414 8.156 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.158 -4.930 6.505 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.266 -5.135 8.651 1.00 0.00 C ATOM 64 CZ PHE A 5 0.166 -5.393 7.825 1.00 0.00 C ATOM 0 H PHE A 5 5.230 -1.519 5.813 1.00 0.00 H new ATOM 0 HA PHE A 5 2.371 -1.739 5.131 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.949 -3.670 5.425 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.329 -3.138 7.051 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.244 -3.852 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.209 -4.215 8.794 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.692 -5.129 5.869 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.271 -5.492 9.670 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.677 -5.950 8.207 1.00 0.00 H new ATOM 74 N GLY A 6 1.148 -0.935 7.133 1.00 0.00 N ATOM 75 CA GLY A 6 0.443 -0.270 8.267 1.00 0.00 C ATOM 76 C GLY A 6 0.513 1.250 8.093 1.00 0.00 C ATOM 77 O GLY A 6 0.787 1.975 9.031 1.00 0.00 O ATOM 0 H GLY A 6 0.540 -1.276 6.388 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.597 -0.595 8.303 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.900 -0.560 9.213 1.00 0.00 H new ATOM 81 N LYS A 7 0.266 1.734 6.900 1.00 0.00 N ATOM 82 CA LYS A 7 0.315 3.208 6.655 1.00 0.00 C ATOM 83 C LYS A 7 -0.751 3.605 5.629 1.00 0.00 C ATOM 84 O LYS A 7 -0.902 2.966 4.606 1.00 0.00 O ATOM 85 CB LYS A 7 1.720 3.476 6.111 1.00 0.00 C ATOM 86 CG LYS A 7 2.593 4.064 7.223 1.00 0.00 C ATOM 87 CD LYS A 7 4.010 4.292 6.694 1.00 0.00 C ATOM 88 CE LYS A 7 4.706 5.367 7.535 1.00 0.00 C ATOM 89 NZ LYS A 7 5.561 4.613 8.496 1.00 0.00 N ATOM 0 H LYS A 7 0.032 1.169 6.084 1.00 0.00 H new ATOM 0 HA LYS A 7 0.116 3.786 7.558 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.160 2.551 5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.670 4.167 5.269 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.169 5.005 7.574 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.617 3.387 8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.577 3.362 6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.974 4.600 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.305 6.030 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.980 5.990 8.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.070 5.283 9.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.963 3.995 9.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.247 4.034 7.970 1.00 0.00 H new ATOM 103 N GLY A 8 -1.495 4.650 5.902 1.00 0.00 N ATOM 104 CA GLY A 8 -2.566 5.091 4.954 1.00 0.00 C ATOM 105 C GLY A 8 -1.970 5.391 3.573 1.00 0.00 C ATOM 106 O GLY A 8 -0.952 6.047 3.452 1.00 0.00 O ATOM 0 H GLY A 8 -1.406 5.218 6.744 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.326 4.314 4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.062 5.980 5.344 1.00 0.00 H new ATOM 110 N CYS A 9 -2.607 4.910 2.532 1.00 0.00 N ATOM 111 CA CYS A 9 -2.100 5.151 1.145 1.00 0.00 C ATOM 112 C CYS A 9 -3.275 5.369 0.180 1.00 0.00 C ATOM 113 O CYS A 9 -4.379 4.912 0.419 1.00 0.00 O ATOM 114 CB CYS A 9 -1.333 3.876 0.780 1.00 0.00 C ATOM 115 SG CYS A 9 -0.576 4.073 -0.853 1.00 0.00 S ATOM 0 H CYS A 9 -3.462 4.357 2.585 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.471 6.039 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.565 3.675 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.008 3.020 0.779 1.00 0.00 H new ATOM 120 N ASN A 10 -3.044 6.062 -0.909 1.00 0.00 N ATOM 121 CA ASN A 10 -4.144 6.314 -1.894 1.00 0.00 C ATOM 122 C ASN A 10 -4.096 5.283 -3.032 1.00 0.00 C ATOM 123 O ASN A 10 -3.031 4.938 -3.509 1.00 0.00 O ATOM 124 CB ASN A 10 -3.878 7.719 -2.444 1.00 0.00 C ATOM 125 CG ASN A 10 -4.156 8.763 -1.360 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.295 9.000 -1.005 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.157 9.403 -0.814 1.00 0.00 N ATOM 0 H ASN A 10 -2.141 6.464 -1.159 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.127 6.233 -1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.844 7.798 -2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.511 7.905 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.332 10.101 -0.091 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.201 9.205 -1.111 1.00 0.00 H new ATOM 134 N PRO A 11 -5.261 4.830 -3.440 1.00 0.00 N ATOM 135 CA PRO A 11 -5.352 3.838 -4.546 1.00 0.00 C ATOM 136 C PRO A 11 -5.014 4.491 -5.896 1.00 0.00 C ATOM 137 O PRO A 11 -4.421 3.869 -6.757 1.00 0.00 O ATOM 138 CB PRO A 11 -6.810 3.387 -4.507 1.00 0.00 C ATOM 139 CG PRO A 11 -7.547 4.521 -3.869 1.00 0.00 C ATOM 140 CD PRO A 11 -6.588 5.191 -2.919 1.00 0.00 C ATOM 0 HA PRO A 11 -4.651 3.011 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.188 3.184 -5.509 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.924 2.468 -3.932 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.898 5.225 -4.623 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.427 4.159 -3.337 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.731 6.272 -2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.726 4.837 -1.897 1.00 0.00 H new ATOM 148 N SER A 12 -5.385 5.739 -6.087 1.00 0.00 N ATOM 149 CA SER A 12 -5.080 6.431 -7.381 1.00 0.00 C ATOM 150 C SER A 12 -3.563 6.588 -7.554 1.00 0.00 C ATOM 151 O SER A 12 -3.028 6.355 -8.621 1.00 0.00 O ATOM 152 CB SER A 12 -5.754 7.801 -7.274 1.00 0.00 C ATOM 153 OG SER A 12 -7.161 7.644 -7.408 1.00 0.00 O ATOM 0 H SER A 12 -5.885 6.306 -5.402 1.00 0.00 H new ATOM 0 HA SER A 12 -5.441 5.869 -8.242 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.518 8.262 -6.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.375 8.467 -8.049 1.00 0.00 H new ATOM 0 HG SER A 12 -7.596 8.519 -7.338 1.00 0.00 H new ATOM 159 N ASN A 13 -2.870 6.970 -6.508 1.00 0.00 N ATOM 160 CA ASN A 13 -1.389 7.129 -6.599 1.00 0.00 C ATOM 161 C ASN A 13 -0.711 6.145 -5.640 1.00 0.00 C ATOM 162 O ASN A 13 -0.192 6.522 -4.605 1.00 0.00 O ATOM 163 CB ASN A 13 -1.108 8.579 -6.191 1.00 0.00 C ATOM 164 CG ASN A 13 0.288 8.981 -6.676 1.00 0.00 C ATOM 165 OD1 ASN A 13 1.267 8.769 -5.987 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.424 9.549 -7.844 1.00 0.00 N ATOM 0 H ASN A 13 -3.270 7.179 -5.593 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.005 6.922 -7.598 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.859 9.242 -6.621 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.173 8.683 -5.108 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.351 9.814 -8.177 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.397 9.727 -8.423 1.00 0.00 H new ATOM 173 N ASP A 14 -0.727 4.880 -5.980 1.00 0.00 N ATOM 174 CA ASP A 14 -0.099 3.846 -5.100 1.00 0.00 C ATOM 175 C ASP A 14 1.406 4.103 -4.960 1.00 0.00 C ATOM 176 O ASP A 14 2.187 3.778 -5.835 1.00 0.00 O ATOM 177 CB ASP A 14 -0.354 2.510 -5.806 1.00 0.00 C ATOM 178 CG ASP A 14 -1.451 1.740 -5.069 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.588 2.181 -5.107 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.134 0.721 -4.479 1.00 0.00 O ATOM 0 H ASP A 14 -1.150 4.517 -6.834 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.515 3.860 -4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.651 2.685 -6.840 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.563 1.921 -5.833 1.00 0.00 H new ATOM 185 N GLN A 15 1.814 4.684 -3.861 1.00 0.00 N ATOM 186 CA GLN A 15 3.264 4.964 -3.647 1.00 0.00 C ATOM 187 C GLN A 15 3.768 4.199 -2.415 1.00 0.00 C ATOM 188 O GLN A 15 4.540 4.710 -1.625 1.00 0.00 O ATOM 189 CB GLN A 15 3.343 6.478 -3.427 1.00 0.00 C ATOM 190 CG GLN A 15 4.703 6.993 -3.904 1.00 0.00 C ATOM 191 CD GLN A 15 4.514 8.313 -4.656 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.484 8.334 -5.871 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.382 9.423 -3.982 1.00 0.00 N ATOM 0 H GLN A 15 1.202 4.977 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 15 3.883 4.648 -4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.542 6.978 -3.971 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.204 6.711 -2.371 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.367 7.139 -3.052 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.175 6.256 -4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.407 9.407 -2.962 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.254 10.307 -4.475 1.00 0.00 H new ATOM 202 N CYS A 16 3.337 2.970 -2.251 1.00 0.00 N ATOM 203 CA CYS A 16 3.787 2.161 -1.078 1.00 0.00 C ATOM 204 C CYS A 16 5.212 1.642 -1.312 1.00 0.00 C ATOM 205 O CYS A 16 5.727 1.692 -2.414 1.00 0.00 O ATOM 206 CB CYS A 16 2.791 0.998 -0.994 1.00 0.00 C ATOM 207 SG CYS A 16 2.703 0.397 0.711 1.00 0.00 S ATOM 0 H CYS A 16 2.692 2.494 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 16 3.810 2.741 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.806 1.325 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.101 0.192 -1.659 1.00 0.00 H new ATOM 212 N CYS A 17 5.852 1.149 -0.282 1.00 0.00 N ATOM 213 CA CYS A 17 7.246 0.629 -0.442 1.00 0.00 C ATOM 214 C CYS A 17 7.224 -0.728 -1.154 1.00 0.00 C ATOM 215 O CYS A 17 6.611 -1.671 -0.692 1.00 0.00 O ATOM 216 CB CYS A 17 7.787 0.483 0.983 1.00 0.00 C ATOM 217 SG CYS A 17 7.883 2.114 1.765 1.00 0.00 S ATOM 0 H CYS A 17 5.471 1.084 0.662 1.00 0.00 H new ATOM 0 HA CYS A 17 7.867 1.293 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.138 -0.173 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.773 0.019 0.963 1.00 0.00 H new ATOM 222 N LYS A 18 7.889 -0.828 -2.280 1.00 0.00 N ATOM 223 CA LYS A 18 7.904 -2.123 -3.034 1.00 0.00 C ATOM 224 C LYS A 18 8.895 -3.123 -2.414 1.00 0.00 C ATOM 225 O LYS A 18 8.988 -4.255 -2.853 1.00 0.00 O ATOM 226 CB LYS A 18 8.336 -1.759 -4.456 1.00 0.00 C ATOM 227 CG LYS A 18 7.983 -2.910 -5.405 1.00 0.00 C ATOM 228 CD LYS A 18 7.249 -2.360 -6.631 1.00 0.00 C ATOM 229 CE LYS A 18 5.843 -2.967 -6.704 1.00 0.00 C ATOM 230 NZ LYS A 18 5.729 -3.529 -8.081 1.00 0.00 N ATOM 0 H LYS A 18 8.421 -0.071 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 18 6.927 -2.605 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.839 -0.843 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.408 -1.566 -4.484 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.889 -3.430 -5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.357 -3.639 -4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.184 -1.274 -6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.806 -2.597 -7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.710 -3.743 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.078 -2.212 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.791 -3.961 -8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.852 -2.767 -8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.464 -4.251 -8.223 1.00 0.00 H new ATOM 244 N SER A 19 9.629 -2.724 -1.401 1.00 0.00 N ATOM 245 CA SER A 19 10.602 -3.663 -0.760 1.00 0.00 C ATOM 246 C SER A 19 9.861 -4.856 -0.139 1.00 0.00 C ATOM 247 O SER A 19 10.326 -5.979 -0.195 1.00 0.00 O ATOM 248 CB SER A 19 11.303 -2.840 0.323 1.00 0.00 C ATOM 249 OG SER A 19 10.332 -2.280 1.201 1.00 0.00 O ATOM 0 H SER A 19 9.595 -1.790 -0.992 1.00 0.00 H new ATOM 0 HA SER A 19 11.312 -4.072 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.994 -3.470 0.883 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.895 -2.047 -0.135 1.00 0.00 H new ATOM 0 HG SER A 19 10.783 -1.755 1.895 1.00 0.00 H new ATOM 255 N SER A 20 8.708 -4.618 0.444 1.00 0.00 N ATOM 256 CA SER A 20 7.928 -5.734 1.064 1.00 0.00 C ATOM 257 C SER A 20 6.660 -6.034 0.246 1.00 0.00 C ATOM 258 O SER A 20 5.739 -6.658 0.737 1.00 0.00 O ATOM 259 CB SER A 20 7.557 -5.226 2.461 1.00 0.00 C ATOM 260 OG SER A 20 7.369 -6.336 3.331 1.00 0.00 O ATOM 0 H SER A 20 8.275 -3.697 0.516 1.00 0.00 H new ATOM 0 HA SER A 20 8.500 -6.661 1.100 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.344 -4.577 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.647 -4.629 2.413 1.00 0.00 H new ATOM 0 HG SER A 20 7.133 -6.014 4.226 1.00 0.00 H new ATOM 266 N ASN A 21 6.611 -5.602 -0.998 1.00 0.00 N ATOM 267 CA ASN A 21 5.411 -5.861 -1.860 1.00 0.00 C ATOM 268 C ASN A 21 4.118 -5.449 -1.138 1.00 0.00 C ATOM 269 O ASN A 21 3.303 -6.280 -0.778 1.00 0.00 O ATOM 270 CB ASN A 21 5.428 -7.371 -2.137 1.00 0.00 C ATOM 271 CG ASN A 21 6.592 -7.714 -3.072 1.00 0.00 C ATOM 272 OD1 ASN A 21 6.608 -7.305 -4.217 1.00 0.00 O ATOM 273 ND2 ASN A 21 7.573 -8.456 -2.632 1.00 0.00 N ATOM 0 H ASN A 21 7.358 -5.078 -1.454 1.00 0.00 H new ATOM 0 HA ASN A 21 5.443 -5.281 -2.783 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.527 -7.921 -1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.484 -7.678 -2.588 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.351 -8.691 -3.249 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.561 -8.800 -1.672 1.00 0.00 H new ATOM 280 N LEU A 22 3.926 -4.171 -0.925 1.00 0.00 N ATOM 281 CA LEU A 22 2.688 -3.701 -0.228 1.00 0.00 C ATOM 282 C LEU A 22 1.773 -2.955 -1.205 1.00 0.00 C ATOM 283 O LEU A 22 2.231 -2.222 -2.062 1.00 0.00 O ATOM 284 CB LEU A 22 3.179 -2.755 0.870 1.00 0.00 C ATOM 285 CG LEU A 22 3.965 -3.544 1.921 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.860 -2.585 2.704 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.992 -4.232 2.882 1.00 0.00 C ATOM 0 H LEU A 22 4.572 -3.433 -1.203 1.00 0.00 H new ATOM 0 HA LEU A 22 2.110 -4.531 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.810 -1.978 0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.331 -2.254 1.337 1.00 0.00 H new ATOM 0 HG LEU A 22 4.577 -4.298 1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.422 -3.142 3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.554 -2.095 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.244 -1.833 3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.554 -4.793 3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.378 -3.480 3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.350 -4.913 2.324 1.00 0.00 H new ATOM 299 N VAL A 23 0.481 -3.134 -1.078 1.00 0.00 N ATOM 300 CA VAL A 23 -0.471 -2.432 -1.998 1.00 0.00 C ATOM 301 C VAL A 23 -1.413 -1.518 -1.201 1.00 0.00 C ATOM 302 O VAL A 23 -1.753 -1.797 -0.065 1.00 0.00 O ATOM 303 CB VAL A 23 -1.261 -3.542 -2.709 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.317 -4.357 -3.597 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.917 -4.470 -1.678 1.00 0.00 C ATOM 0 H VAL A 23 0.044 -3.734 -0.379 1.00 0.00 H new ATOM 0 HA VAL A 23 0.054 -1.797 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.038 -3.084 -3.321 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.879 -5.144 -4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.138 -3.703 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.464 -4.805 -2.983 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.474 -5.252 -2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.146 -4.924 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.598 -3.894 -1.051 1.00 0.00 H new ATOM 315 N CYS A 24 -1.836 -0.427 -1.794 1.00 0.00 N ATOM 316 CA CYS A 24 -2.757 0.516 -1.085 1.00 0.00 C ATOM 317 C CYS A 24 -4.213 0.086 -1.299 1.00 0.00 C ATOM 318 O CYS A 24 -4.701 0.052 -2.414 1.00 0.00 O ATOM 319 CB CYS A 24 -2.498 1.889 -1.717 1.00 0.00 C ATOM 320 SG CYS A 24 -0.720 2.243 -1.696 1.00 0.00 S ATOM 0 H CYS A 24 -1.582 -0.149 -2.742 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.583 0.532 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.870 1.905 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.039 2.661 -1.169 1.00 0.00 H new ATOM 325 N SER A 25 -4.903 -0.251 -0.237 1.00 0.00 N ATOM 326 CA SER A 25 -6.328 -0.692 -0.363 1.00 0.00 C ATOM 327 C SER A 25 -7.262 0.514 -0.535 1.00 0.00 C ATOM 328 O SER A 25 -6.879 1.648 -0.314 1.00 0.00 O ATOM 329 CB SER A 25 -6.637 -1.419 0.947 1.00 0.00 C ATOM 330 OG SER A 25 -6.320 -2.797 0.804 1.00 0.00 O ATOM 0 H SER A 25 -4.539 -0.240 0.716 1.00 0.00 H new ATOM 0 HA SER A 25 -6.477 -1.329 -1.235 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.060 -0.984 1.763 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.690 -1.301 1.203 1.00 0.00 H new ATOM 0 HG SER A 25 -7.078 -3.340 1.106 1.00 0.00 H new ATOM 336 N ARG A 26 -8.490 0.265 -0.925 1.00 0.00 N ATOM 337 CA ARG A 26 -9.473 1.380 -1.114 1.00 0.00 C ATOM 338 C ARG A 26 -10.507 1.386 0.024 1.00 0.00 C ATOM 339 O ARG A 26 -11.076 2.413 0.344 1.00 0.00 O ATOM 340 CB ARG A 26 -10.153 1.086 -2.454 1.00 0.00 C ATOM 341 CG ARG A 26 -10.578 2.399 -3.117 1.00 0.00 C ATOM 342 CD ARG A 26 -11.918 2.203 -3.835 1.00 0.00 C ATOM 343 NE ARG A 26 -11.574 1.575 -5.145 1.00 0.00 N ATOM 344 CZ ARG A 26 -12.480 1.483 -6.081 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.625 2.451 -6.947 1.00 0.00 N ATOM 346 NH2 ARG A 26 -13.235 0.418 -6.155 1.00 0.00 N ATOM 0 H ARG A 26 -8.855 -0.667 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.990 2.357 -1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.471 0.542 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.023 0.448 -2.299 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.668 3.185 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.817 2.722 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.585 1.565 -3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.431 3.154 -3.977 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.633 1.218 -5.309 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.031 3.278 -6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.333 2.379 -7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.116 -0.339 -5.482 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.943 0.345 -6.885 1.00 0.00 H new ATOM 360 N ALA A 27 -10.754 0.251 0.637 1.00 0.00 N ATOM 361 CA ALA A 27 -11.749 0.197 1.754 1.00 0.00 C ATOM 362 C ALA A 27 -11.183 0.884 3.000 1.00 0.00 C ATOM 363 O ALA A 27 -11.856 1.662 3.649 1.00 0.00 O ATOM 364 CB ALA A 27 -11.976 -1.294 2.021 1.00 0.00 C ATOM 0 H ALA A 27 -10.309 -0.639 0.411 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.677 0.709 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.696 -1.413 2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.361 -1.771 1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.032 -1.761 2.303 1.00 0.00 H new ATOM 370 N HIS A 28 -9.948 0.603 3.329 1.00 0.00 N ATOM 371 CA HIS A 28 -9.320 1.237 4.529 1.00 0.00 C ATOM 372 C HIS A 28 -8.269 2.280 4.111 1.00 0.00 C ATOM 373 O HIS A 28 -7.702 2.958 4.949 1.00 0.00 O ATOM 374 CB HIS A 28 -8.661 0.082 5.289 1.00 0.00 C ATOM 375 CG HIS A 28 -9.716 -0.711 6.016 1.00 0.00 C ATOM 376 ND1 HIS A 28 -10.584 -0.128 6.927 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.059 -2.041 5.972 1.00 0.00 C ATOM 378 CE1 HIS A 28 -11.397 -1.095 7.390 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.120 -2.281 6.839 1.00 0.00 N ATOM 0 H HIS A 28 -9.345 -0.041 2.817 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.052 1.765 5.139 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.121 -0.562 4.595 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.930 0.470 5.998 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.578 -2.787 5.357 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -12.178 -0.933 8.118 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.586 -3.171 7.016 1.00 0.00 H new ATOM 387 N ARG A 29 -8.011 2.419 2.823 1.00 0.00 N ATOM 388 CA ARG A 29 -7.003 3.420 2.342 1.00 0.00 C ATOM 389 C ARG A 29 -5.673 3.264 3.099 1.00 0.00 C ATOM 390 O ARG A 29 -5.204 4.185 3.740 1.00 0.00 O ATOM 391 CB ARG A 29 -7.636 4.793 2.619 1.00 0.00 C ATOM 392 CG ARG A 29 -8.115 5.419 1.304 1.00 0.00 C ATOM 393 CD ARG A 29 -9.500 4.870 0.947 1.00 0.00 C ATOM 394 NE ARG A 29 -10.228 6.014 0.323 1.00 0.00 N ATOM 395 CZ ARG A 29 -10.843 6.891 1.073 1.00 0.00 C ATOM 396 NH1 ARG A 29 -11.945 6.561 1.698 1.00 0.00 N ATOM 397 NH2 ARG A 29 -10.359 8.099 1.197 1.00 0.00 N ATOM 0 H ARG A 29 -8.460 1.877 2.085 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.770 3.288 1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.474 4.685 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.910 5.448 3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.157 6.504 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.408 5.197 0.505 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.424 4.029 0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.021 4.509 1.834 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.246 6.112 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.324 5.619 1.600 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.424 7.246 2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.502 8.357 0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.839 8.783 1.782 1.00 0.00 H new ATOM 411 N TRP A 30 -5.063 2.104 3.028 1.00 0.00 N ATOM 412 CA TRP A 30 -3.761 1.889 3.739 1.00 0.00 C ATOM 413 C TRP A 30 -2.898 0.853 3.002 1.00 0.00 C ATOM 414 O TRP A 30 -3.334 0.220 2.059 1.00 0.00 O ATOM 415 CB TRP A 30 -4.136 1.401 5.148 1.00 0.00 C ATOM 416 CG TRP A 30 -4.576 -0.030 5.108 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.620 -0.496 4.393 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.007 -1.181 5.799 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.733 -1.859 4.597 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.760 -2.329 5.457 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.923 -1.338 6.681 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -4.448 -3.589 5.971 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -2.606 -2.603 7.200 1.00 0.00 C ATOM 424 CH2 TRP A 30 -3.367 -3.727 6.846 1.00 0.00 C ATOM 0 H TRP A 30 -5.410 1.297 2.509 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.168 2.802 3.779 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.280 1.506 5.815 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.935 2.022 5.554 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.264 0.099 3.763 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.447 -2.445 4.165 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.330 -0.480 6.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.038 -4.451 5.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.771 -2.712 7.876 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.118 -4.698 7.249 1.00 0.00 H new ATOM 435 N CYS A 31 -1.673 0.681 3.434 1.00 0.00 N ATOM 436 CA CYS A 31 -0.763 -0.305 2.774 1.00 0.00 C ATOM 437 C CYS A 31 -0.852 -1.663 3.476 1.00 0.00 C ATOM 438 O CYS A 31 -0.725 -1.758 4.682 1.00 0.00 O ATOM 439 CB CYS A 31 0.643 0.285 2.923 1.00 0.00 C ATOM 440 SG CYS A 31 1.043 1.272 1.458 1.00 0.00 S ATOM 0 H CYS A 31 -1.262 1.185 4.220 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.026 -0.470 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.696 0.905 3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.373 -0.515 3.046 1.00 0.00 H new ATOM 445 N LYS A 32 -1.071 -2.713 2.725 1.00 0.00 N ATOM 446 CA LYS A 32 -1.174 -4.073 3.336 1.00 0.00 C ATOM 447 C LYS A 32 -0.376 -5.095 2.516 1.00 0.00 C ATOM 448 O LYS A 32 -0.210 -4.948 1.318 1.00 0.00 O ATOM 449 CB LYS A 32 -2.670 -4.408 3.316 1.00 0.00 C ATOM 450 CG LYS A 32 -3.213 -4.326 1.882 1.00 0.00 C ATOM 451 CD LYS A 32 -4.229 -5.448 1.652 1.00 0.00 C ATOM 452 CE LYS A 32 -5.426 -5.260 2.591 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.538 -6.030 1.963 1.00 0.00 N ATOM 0 H LYS A 32 -1.183 -2.686 1.712 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.766 -4.100 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.831 -5.409 3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.214 -3.716 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.683 -3.357 1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.395 -4.411 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.564 -5.442 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.763 -6.417 1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.205 -5.632 3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.685 -4.206 2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.392 -5.948 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.732 -5.649 1.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.266 -7.031 1.885 1.00 0.00 H new ATOM 467 N TYR A 33 0.117 -6.131 3.151 1.00 0.00 N ATOM 468 CA TYR A 33 0.902 -7.163 2.407 1.00 0.00 C ATOM 469 C TYR A 33 -0.039 -8.187 1.763 1.00 0.00 C ATOM 470 O TYR A 33 -1.056 -8.550 2.325 1.00 0.00 O ATOM 471 CB TYR A 33 1.795 -7.839 3.454 1.00 0.00 C ATOM 472 CG TYR A 33 2.648 -8.892 2.781 1.00 0.00 C ATOM 473 CD1 TYR A 33 3.574 -8.520 1.799 1.00 0.00 C ATOM 474 CD2 TYR A 33 2.506 -10.241 3.133 1.00 0.00 C ATOM 475 CE1 TYR A 33 4.356 -9.494 1.167 1.00 0.00 C ATOM 476 CE2 TYR A 33 3.289 -11.215 2.502 1.00 0.00 C ATOM 477 CZ TYR A 33 4.213 -10.842 1.519 1.00 0.00 C ATOM 478 OH TYR A 33 4.982 -11.803 0.893 1.00 0.00 O ATOM 0 H TYR A 33 0.009 -6.305 4.150 1.00 0.00 H new ATOM 0 HA TYR A 33 1.490 -6.720 1.603 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.429 -7.098 3.941 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.182 -8.294 4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.685 -7.480 1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.793 -10.529 3.891 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.069 -9.206 0.409 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.180 -12.255 2.774 1.00 0.00 H new ATOM 0 HH TYR A 33 4.760 -12.686 1.255 1.00 0.00 H new ATOM 488 N GLU A 34 0.303 -8.654 0.591 1.00 0.00 N ATOM 489 CA GLU A 34 -0.555 -9.660 -0.107 1.00 0.00 C ATOM 490 C GLU A 34 0.283 -10.879 -0.520 1.00 0.00 C ATOM 491 O GLU A 34 1.499 -10.855 -0.463 1.00 0.00 O ATOM 492 CB GLU A 34 -1.106 -8.931 -1.339 1.00 0.00 C ATOM 493 CG GLU A 34 0.042 -8.535 -2.277 1.00 0.00 C ATOM 494 CD GLU A 34 -0.269 -9.010 -3.699 1.00 0.00 C ATOM 495 OE1 GLU A 34 -0.032 -10.174 -3.980 1.00 0.00 O ATOM 496 OE2 GLU A 34 -0.736 -8.201 -4.484 1.00 0.00 O ATOM 0 H GLU A 34 1.145 -8.381 0.083 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.356 -10.033 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.811 -9.574 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -1.656 -8.042 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.178 -7.454 -2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.976 -8.977 -1.931 1.00 0.00 H new ATOM 503 N ILE A 35 -0.361 -11.942 -0.934 1.00 0.00 N ATOM 504 CA ILE A 35 0.396 -13.163 -1.351 1.00 0.00 C ATOM 505 C ILE A 35 0.459 -13.249 -2.882 1.00 0.00 C ATOM 506 O ILE A 35 1.542 -13.470 -3.397 1.00 0.00 O ATOM 507 CB ILE A 35 -0.391 -14.346 -0.770 1.00 0.00 C ATOM 508 CG1 ILE A 35 -0.344 -14.293 0.762 1.00 0.00 C ATOM 509 CG2 ILE A 35 0.229 -15.663 -1.249 1.00 0.00 C ATOM 510 CD1 ILE A 35 -1.649 -14.850 1.337 1.00 0.00 C ATOM 0 H ILE A 35 -1.376 -12.017 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 35 1.425 -13.152 -0.993 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.426 -14.287 -1.106 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.503 -14.872 1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.197 -13.266 1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.332 -16.501 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.195 -15.706 -2.338 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.265 -15.720 -0.916 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.613 -14.811 2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.488 -14.253 0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.777 -15.883 1.015 1.00 0.00 H new HETATM 522 N NH2 A 36 -0.488 -12.567 -3.477 1.00 0.00 N TER 525 NH2 A 36