USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -1.1 X(o=-1.1,f=-0.79) USER MOD Single : A 11 SER OG : rot 170:sc= 0.61 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.584 K(o=-0.58,f=-1.6) USER MOD Single : A 20 ASN : amide:sc= 0.18 K(o=0.18,f=-0.64) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0629 USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0232) USER MOD Single : A 31 SER OG : rot 173:sc= 0.323 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.257 -6.886 -1.721 1.00 0.00 N ATOM 16 CA ILE A 2 -6.807 -6.152 -0.543 1.00 0.00 C ATOM 17 C ILE A 2 -5.474 -5.437 -0.783 1.00 0.00 C ATOM 18 O ILE A 2 -5.232 -4.381 -0.210 1.00 0.00 O ATOM 19 CB ILE A 2 -6.723 -7.118 0.647 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.500 -6.447 2.006 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.608 -8.160 0.479 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.676 -5.595 2.467 1.00 0.00 C ATOM 0 HA ILE A 2 -7.532 -5.369 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.707 -7.586 0.644 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.304 -7.216 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.609 -5.822 1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.591 -8.818 1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.793 -8.749 -0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.647 -7.653 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.446 -5.152 3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.859 -4.804 1.740 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.565 -6.219 2.555 1.00 0.00 H new ATOM 34 N CYS A 3 -4.603 -5.976 -1.633 1.00 0.00 N ATOM 35 CA CYS A 3 -3.397 -5.257 -2.027 1.00 0.00 C ATOM 36 C CYS A 3 -3.772 -3.916 -2.638 1.00 0.00 C ATOM 37 O CYS A 3 -3.262 -2.869 -2.247 1.00 0.00 O ATOM 38 CB CYS A 3 -2.585 -6.082 -3.036 1.00 0.00 C ATOM 39 SG CYS A 3 -0.811 -5.978 -2.784 1.00 0.00 S ATOM 0 H CYS A 3 -4.709 -6.898 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.785 -5.090 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.893 -7.126 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.821 -5.742 -4.044 1.00 0.00 H new ATOM 44 N ASP A 4 -4.706 -3.953 -3.588 1.00 0.00 N ATOM 45 CA ASP A 4 -5.203 -2.755 -4.245 1.00 0.00 C ATOM 46 C ASP A 4 -5.833 -1.838 -3.199 1.00 0.00 C ATOM 47 O ASP A 4 -5.521 -0.653 -3.143 1.00 0.00 O ATOM 48 CB ASP A 4 -6.185 -3.139 -5.355 1.00 0.00 C ATOM 49 CG ASP A 4 -6.571 -1.978 -6.243 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.143 -0.832 -6.017 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.305 -2.262 -7.212 1.00 0.00 O ATOM 0 H ASP A 4 -5.136 -4.816 -3.920 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.386 -2.211 -4.718 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.741 -3.923 -5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.085 -3.558 -4.905 1.00 0.00 H new ATOM 56 N ILE A 5 -6.664 -2.400 -2.313 1.00 0.00 N ATOM 57 CA ILE A 5 -7.232 -1.659 -1.191 1.00 0.00 C ATOM 58 C ILE A 5 -6.133 -0.889 -0.465 1.00 0.00 C ATOM 59 O ILE A 5 -6.226 0.323 -0.327 1.00 0.00 O ATOM 60 CB ILE A 5 -7.993 -2.563 -0.201 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.183 -3.238 -0.896 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.482 -1.765 1.010 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.135 -3.986 0.044 1.00 0.00 C ATOM 0 H ILE A 5 -6.958 -3.376 -2.357 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.961 -0.962 -1.604 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.302 -3.330 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.749 -2.479 -1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.802 -3.939 -1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.015 -2.428 1.691 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.628 -1.326 1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.152 -0.972 0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.944 -4.430 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.588 -4.772 0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.550 -3.289 0.772 1.00 0.00 H new ATOM 75 N ALA A 6 -5.110 -1.580 0.031 1.00 0.00 N ATOM 76 CA ALA A 6 -4.035 -0.985 0.809 1.00 0.00 C ATOM 77 C ALA A 6 -3.348 0.130 0.030 1.00 0.00 C ATOM 78 O ALA A 6 -2.857 1.075 0.639 1.00 0.00 O ATOM 79 CB ALA A 6 -3.014 -2.076 1.158 1.00 0.00 C ATOM 0 H ALA A 6 -5.006 -2.586 -0.101 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.454 -0.554 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.203 -1.642 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.502 -2.858 1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.612 -2.505 0.240 1.00 0.00 H new ATOM 85 N ILE A 7 -3.297 0.030 -1.296 1.00 0.00 N ATOM 86 CA ILE A 7 -2.682 1.036 -2.149 1.00 0.00 C ATOM 87 C ILE A 7 -3.613 2.235 -2.355 1.00 0.00 C ATOM 88 O ILE A 7 -3.155 3.382 -2.343 1.00 0.00 O ATOM 89 CB ILE A 7 -2.192 0.393 -3.452 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.099 -0.641 -3.121 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.602 1.455 -4.388 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.987 -1.692 -4.222 1.00 0.00 C ATOM 0 H ILE A 7 -3.686 -0.760 -1.811 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.800 1.443 -1.655 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.036 -0.087 -3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.141 -0.136 -2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.328 -1.126 -2.172 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.260 0.980 -5.307 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.366 2.196 -4.625 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.761 1.945 -3.898 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.208 -2.409 -3.963 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.939 -2.212 -4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.734 -1.206 -5.164 1.00 0.00 H new ATOM 104 N ALA A 8 -4.917 1.993 -2.499 1.00 0.00 N ATOM 105 CA ALA A 8 -5.938 3.030 -2.550 1.00 0.00 C ATOM 106 C ALA A 8 -5.920 3.811 -1.238 1.00 0.00 C ATOM 107 O ALA A 8 -5.899 5.038 -1.196 1.00 0.00 O ATOM 108 CB ALA A 8 -7.308 2.371 -2.740 1.00 0.00 C ATOM 0 H ALA A 8 -5.296 1.050 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.743 3.709 -3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.079 3.140 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.313 1.804 -3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.508 1.699 -1.905 1.00 0.00 H new ATOM 114 N GLN A 9 -5.901 3.059 -0.151 1.00 0.00 N ATOM 115 CA GLN A 9 -5.907 3.552 1.210 1.00 0.00 C ATOM 116 C GLN A 9 -4.523 4.084 1.569 1.00 0.00 C ATOM 117 O GLN A 9 -4.378 4.876 2.496 1.00 0.00 O ATOM 118 CB GLN A 9 -6.410 2.408 2.098 1.00 0.00 C ATOM 119 CG GLN A 9 -7.936 2.379 1.876 1.00 0.00 C ATOM 120 CD GLN A 9 -8.677 1.235 2.527 1.00 0.00 C ATOM 121 OE1 GLN A 9 -9.787 0.902 2.110 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.101 0.610 3.536 1.00 0.00 N ATOM 0 H GLN A 9 -5.880 2.040 -0.199 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.577 4.400 1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.951 1.459 1.819 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.166 2.584 3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.355 3.315 2.246 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.127 2.346 0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.181 0.907 3.861 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.576 -0.170 3.991 1.00 0.00 H new ATOM 131 N CYS A 10 -3.523 3.668 0.798 1.00 0.00 N ATOM 132 CA CYS A 10 -2.117 3.973 0.924 1.00 0.00 C ATOM 133 C CYS A 10 -1.705 3.819 2.382 1.00 0.00 C ATOM 134 O CYS A 10 -1.728 4.761 3.172 1.00 0.00 O ATOM 135 CB CYS A 10 -1.710 5.304 0.303 1.00 0.00 C ATOM 136 SG CYS A 10 -2.769 6.761 0.361 1.00 0.00 S ATOM 0 H CYS A 10 -3.700 3.056 0.002 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.557 3.252 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.764 5.587 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.506 5.108 -0.750 1.00 0.00 H new ATOM 141 N SER A 11 -1.371 2.582 2.732 1.00 0.00 N ATOM 142 CA SER A 11 -1.037 2.130 4.069 1.00 0.00 C ATOM 143 C SER A 11 0.036 1.060 3.951 1.00 0.00 C ATOM 144 O SER A 11 -0.237 -0.025 3.439 1.00 0.00 O ATOM 145 CB SER A 11 -2.279 1.515 4.715 1.00 0.00 C ATOM 146 OG SER A 11 -2.016 1.156 6.062 1.00 0.00 O ATOM 0 H SER A 11 -1.325 1.827 2.047 1.00 0.00 H new ATOM 0 HA SER A 11 -0.684 2.964 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.105 2.225 4.677 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.590 0.635 4.152 1.00 0.00 H new ATOM 0 HG SER A 11 -2.856 0.916 6.507 1.00 0.00 H new ATOM 152 N LEU A 12 1.235 1.337 4.455 1.00 0.00 N ATOM 153 CA LEU A 12 2.234 0.292 4.586 1.00 0.00 C ATOM 154 C LEU A 12 1.754 -0.742 5.602 1.00 0.00 C ATOM 155 O LEU A 12 2.066 -1.919 5.486 1.00 0.00 O ATOM 156 CB LEU A 12 3.586 0.880 4.982 1.00 0.00 C ATOM 157 CG LEU A 12 4.096 1.988 4.045 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.533 2.307 4.436 1.00 0.00 C ATOM 159 CD2 LEU A 12 4.137 1.606 2.568 1.00 0.00 C ATOM 0 H LEU A 12 1.531 2.260 4.773 1.00 0.00 H new ATOM 0 HA LEU A 12 2.369 -0.202 3.624 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.512 1.281 5.993 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.323 0.078 5.011 1.00 0.00 H new ATOM 0 HG LEU A 12 3.399 2.819 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.921 3.091 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.562 2.646 5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.146 1.412 4.330 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.509 2.448 1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.798 0.750 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.133 1.347 2.231 1.00 0.00 H new ATOM 171 N THR A 13 0.973 -0.329 6.598 1.00 0.00 N ATOM 172 CA THR A 13 0.416 -1.271 7.550 1.00 0.00 C ATOM 173 C THR A 13 -0.529 -2.255 6.859 1.00 0.00 C ATOM 174 O THR A 13 -0.362 -3.470 6.967 1.00 0.00 O ATOM 175 CB THR A 13 -0.253 -0.508 8.698 1.00 0.00 C ATOM 176 OG1 THR A 13 0.634 0.469 9.216 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.667 -1.428 9.847 1.00 0.00 C ATOM 0 H THR A 13 0.717 0.645 6.761 1.00 0.00 H new ATOM 0 HA THR A 13 1.217 -1.873 7.979 1.00 0.00 H new ATOM 0 HB THR A 13 -1.148 -0.044 8.283 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.197 0.952 9.948 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.136 -0.838 10.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.374 -2.172 9.481 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.214 -1.931 10.246 1.00 0.00 H new ATOM 185 N LEU A 14 -1.526 -1.751 6.133 1.00 0.00 N ATOM 186 CA LEU A 14 -2.506 -2.627 5.511 1.00 0.00 C ATOM 187 C LEU A 14 -1.829 -3.542 4.481 1.00 0.00 C ATOM 188 O LEU A 14 -2.343 -4.614 4.167 1.00 0.00 O ATOM 189 CB LEU A 14 -3.653 -1.789 4.929 1.00 0.00 C ATOM 190 CG LEU A 14 -5.048 -2.369 5.147 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.093 -1.388 4.612 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.189 -3.696 4.430 1.00 0.00 C ATOM 0 H LEU A 14 -1.672 -0.756 5.965 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.947 -3.289 6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.616 -0.793 5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.489 -1.669 3.858 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.200 -2.529 6.214 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.091 -1.799 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.006 -0.439 5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.928 -1.226 3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.190 -4.095 4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.029 -3.551 3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.450 -4.398 4.815 1.00 0.00 H new ATOM 204 N CYS A 15 -0.643 -3.173 3.986 1.00 0.00 N ATOM 205 CA CYS A 15 0.096 -4.053 3.094 1.00 0.00 C ATOM 206 C CYS A 15 0.305 -5.432 3.708 1.00 0.00 C ATOM 207 O CYS A 15 0.322 -6.408 2.966 1.00 0.00 O ATOM 208 CB CYS A 15 1.441 -3.471 2.654 1.00 0.00 C ATOM 209 SG CYS A 15 1.345 -2.142 1.445 1.00 0.00 S ATOM 0 H CYS A 15 -0.185 -2.284 4.187 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.525 -4.151 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.964 -3.101 3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.048 -4.275 2.238 1.00 0.00 H new ATOM 214 N GLN A 16 0.434 -5.561 5.033 1.00 0.00 N ATOM 215 CA GLN A 16 0.537 -6.869 5.652 1.00 0.00 C ATOM 216 C GLN A 16 -0.626 -7.827 5.347 1.00 0.00 C ATOM 217 O GLN A 16 -0.465 -9.031 5.566 1.00 0.00 O ATOM 218 CB GLN A 16 0.741 -6.702 7.161 1.00 0.00 C ATOM 219 CG GLN A 16 2.183 -6.283 7.464 1.00 0.00 C ATOM 220 CD GLN A 16 2.443 -4.801 7.656 1.00 0.00 C ATOM 221 OE1 GLN A 16 3.197 -4.194 6.905 1.00 0.00 O ATOM 222 NE2 GLN A 16 1.926 -4.220 8.724 1.00 0.00 N ATOM 0 H GLN A 16 0.468 -4.777 5.685 1.00 0.00 H new ATOM 0 HA GLN A 16 1.404 -7.353 5.202 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.050 -5.953 7.547 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.513 -7.638 7.671 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.505 -6.803 8.366 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.816 -6.636 6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.300 -4.743 9.337 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.153 -3.248 8.936 1.00 0.00 H new ATOM 231 N ASP A 17 -1.798 -7.373 4.894 1.00 0.00 N ATOM 232 CA ASP A 17 -2.823 -8.313 4.431 1.00 0.00 C ATOM 233 C ASP A 17 -2.418 -8.876 3.071 1.00 0.00 C ATOM 234 O ASP A 17 -2.680 -10.044 2.778 1.00 0.00 O ATOM 235 CB ASP A 17 -4.218 -7.674 4.327 1.00 0.00 C ATOM 236 CG ASP A 17 -4.983 -7.582 5.633 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.485 -8.076 6.667 1.00 0.00 O ATOM 238 OD2 ASP A 17 -6.125 -7.084 5.606 1.00 0.00 O ATOM 0 H ASP A 17 -2.057 -6.388 4.838 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.889 -9.108 5.174 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.111 -6.670 3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.812 -8.249 3.616 1.00 0.00 H new ATOM 243 N CYS A 18 -1.802 -8.054 2.224 1.00 0.00 N ATOM 244 CA CYS A 18 -1.428 -8.454 0.878 1.00 0.00 C ATOM 245 C CYS A 18 -0.230 -9.390 0.921 1.00 0.00 C ATOM 246 O CYS A 18 0.619 -9.278 1.803 1.00 0.00 O ATOM 247 CB CYS A 18 -1.119 -7.232 0.022 1.00 0.00 C ATOM 248 SG CYS A 18 -0.466 -7.671 -1.606 1.00 0.00 S ATOM 0 H CYS A 18 -1.550 -7.093 2.456 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.268 -8.983 0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.026 -6.641 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.397 -6.602 0.541 1.00 0.00 H new ATOM 253 N GLU A 19 -0.184 -10.345 -0.008 1.00 0.00 N ATOM 254 CA GLU A 19 0.877 -11.333 -0.117 1.00 0.00 C ATOM 255 C GLU A 19 2.255 -10.682 0.028 1.00 0.00 C ATOM 256 O GLU A 19 3.059 -11.046 0.888 1.00 0.00 O ATOM 257 CB GLU A 19 0.733 -12.048 -1.459 1.00 0.00 C ATOM 258 CG GLU A 19 1.725 -13.206 -1.614 1.00 0.00 C ATOM 259 CD GLU A 19 1.712 -13.782 -3.010 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.276 -13.075 -3.943 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.147 -14.939 -3.164 1.00 0.00 O ATOM 0 H GLU A 19 -0.905 -10.451 -0.722 1.00 0.00 H new ATOM 0 HA GLU A 19 0.790 -12.059 0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.284 -12.429 -1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.885 -11.332 -2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.730 -12.857 -1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.482 -13.990 -0.897 1.00 0.00 H new ATOM 268 N ASN A 20 2.543 -9.730 -0.853 1.00 0.00 N ATOM 269 CA ASN A 20 3.874 -9.215 -1.071 1.00 0.00 C ATOM 270 C ASN A 20 4.065 -7.871 -0.381 1.00 0.00 C ATOM 271 O ASN A 20 4.201 -6.856 -1.064 1.00 0.00 O ATOM 272 CB ASN A 20 4.168 -9.185 -2.577 1.00 0.00 C ATOM 273 CG ASN A 20 3.146 -8.523 -3.509 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.781 -9.105 -4.521 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.661 -7.319 -3.240 1.00 0.00 N ATOM 0 H ASN A 20 1.837 -9.291 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 20 4.609 -9.877 -0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.123 -8.678 -2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.302 -10.215 -2.909 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.990 -6.886 -3.874 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.959 -6.825 -2.399 1.00 0.00 H new ATOM 282 N THR A 21 4.118 -7.856 0.957 1.00 0.00 N ATOM 283 CA THR A 21 4.256 -6.637 1.753 1.00 0.00 C ATOM 284 C THR A 21 5.128 -5.570 1.065 1.00 0.00 C ATOM 285 O THR A 21 4.572 -4.561 0.664 1.00 0.00 O ATOM 286 CB THR A 21 4.634 -6.925 3.216 1.00 0.00 C ATOM 287 OG1 THR A 21 4.050 -8.140 3.651 1.00 0.00 O ATOM 288 CG2 THR A 21 4.186 -5.803 4.163 1.00 0.00 C ATOM 0 H THR A 21 4.065 -8.704 1.522 1.00 0.00 H new ATOM 0 HA THR A 21 3.266 -6.184 1.808 1.00 0.00 H new ATOM 0 HB THR A 21 5.721 -6.994 3.247 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.302 -8.309 4.583 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.475 -6.052 5.184 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.661 -4.867 3.869 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.103 -5.692 4.109 1.00 0.00 H new ATOM 296 N PRO A 22 6.427 -5.779 0.795 1.00 0.00 N ATOM 297 CA PRO A 22 7.281 -4.756 0.190 1.00 0.00 C ATOM 298 C PRO A 22 6.866 -4.303 -1.220 1.00 0.00 C ATOM 299 O PRO A 22 7.091 -3.155 -1.596 1.00 0.00 O ATOM 300 CB PRO A 22 8.689 -5.361 0.187 1.00 0.00 C ATOM 301 CG PRO A 22 8.445 -6.870 0.222 1.00 0.00 C ATOM 302 CD PRO A 22 7.204 -6.969 1.100 1.00 0.00 C ATOM 0 HA PRO A 22 7.206 -3.837 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.247 -5.068 -0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.267 -5.030 1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.274 -7.279 -0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.290 -7.410 0.648 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.639 -7.875 0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.471 -7.006 2.156 1.00 0.00 H new ATOM 310 N ILE A 23 6.295 -5.169 -2.053 1.00 0.00 N ATOM 311 CA ILE A 23 5.809 -4.738 -3.364 1.00 0.00 C ATOM 312 C ILE A 23 4.568 -3.863 -3.171 1.00 0.00 C ATOM 313 O ILE A 23 4.353 -2.880 -3.882 1.00 0.00 O ATOM 314 CB ILE A 23 5.557 -5.962 -4.246 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.892 -6.510 -4.761 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.573 -5.718 -5.396 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.405 -5.794 -6.012 1.00 0.00 C ATOM 0 H ILE A 23 6.158 -6.159 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 23 6.554 -4.132 -3.880 1.00 0.00 H new ATOM 0 HB ILE A 23 5.070 -6.706 -3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.639 -6.425 -3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.779 -7.572 -4.980 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.451 -6.636 -5.971 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.608 -5.413 -4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.959 -4.932 -6.045 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.353 -6.234 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.677 -5.901 -6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.550 -4.736 -5.792 1.00 0.00 H new ATOM 329 N CYS A 24 3.736 -4.210 -2.194 1.00 0.00 N ATOM 330 CA CYS A 24 2.619 -3.361 -1.822 1.00 0.00 C ATOM 331 C CYS A 24 3.134 -2.036 -1.269 1.00 0.00 C ATOM 332 O CYS A 24 2.685 -0.981 -1.704 1.00 0.00 O ATOM 333 CB CYS A 24 1.690 -4.089 -0.860 1.00 0.00 C ATOM 334 SG CYS A 24 0.394 -3.044 -0.174 1.00 0.00 S ATOM 0 H CYS A 24 3.817 -5.069 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 24 2.024 -3.128 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.230 -4.929 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.280 -4.504 -0.043 1.00 0.00 H new ATOM 339 N GLU A 25 4.124 -2.072 -0.375 1.00 0.00 N ATOM 340 CA GLU A 25 4.759 -0.899 0.192 1.00 0.00 C ATOM 341 C GLU A 25 5.210 0.026 -0.930 1.00 0.00 C ATOM 342 O GLU A 25 4.959 1.226 -0.894 1.00 0.00 O ATOM 343 CB GLU A 25 5.988 -1.308 1.014 1.00 0.00 C ATOM 344 CG GLU A 25 5.703 -1.968 2.368 1.00 0.00 C ATOM 345 CD GLU A 25 6.998 -2.424 3.002 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.991 -1.668 2.892 1.00 0.00 O ATOM 347 OE2 GLU A 25 7.035 -3.531 3.570 1.00 0.00 O ATOM 0 H GLU A 25 4.511 -2.947 -0.021 1.00 0.00 H new ATOM 0 HA GLU A 25 4.042 -0.390 0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.587 -1.995 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.597 -0.420 1.186 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.194 -1.263 3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.034 -2.818 2.234 1.00 0.00 H new ATOM 354 N LEU A 26 5.896 -0.536 -1.921 1.00 0.00 N ATOM 355 CA LEU A 26 6.383 0.224 -3.045 1.00 0.00 C ATOM 356 C LEU A 26 5.227 0.906 -3.773 1.00 0.00 C ATOM 357 O LEU A 26 5.305 2.087 -4.091 1.00 0.00 O ATOM 358 CB LEU A 26 7.200 -0.693 -3.942 1.00 0.00 C ATOM 359 CG LEU A 26 7.916 0.094 -5.043 1.00 0.00 C ATOM 360 CD1 LEU A 26 8.646 1.369 -4.593 1.00 0.00 C ATOM 361 CD2 LEU A 26 8.955 -0.848 -5.631 1.00 0.00 C ATOM 0 H LEU A 26 6.124 -1.529 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 26 7.038 1.027 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.934 -1.232 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.547 -1.440 -4.393 1.00 0.00 H new ATOM 0 HG LEU A 26 7.148 0.432 -5.739 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.116 1.843 -5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.931 2.059 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.410 1.111 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.500 -0.338 -6.426 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.652 -1.153 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.458 -1.729 -6.039 1.00 0.00 H new ATOM 373 N ALA A 27 4.134 0.188 -4.020 1.00 0.00 N ATOM 374 CA ALA A 27 2.967 0.776 -4.662 1.00 0.00 C ATOM 375 C ALA A 27 2.300 1.849 -3.796 1.00 0.00 C ATOM 376 O ALA A 27 1.803 2.834 -4.337 1.00 0.00 O ATOM 377 CB ALA A 27 1.985 -0.321 -5.048 1.00 0.00 C ATOM 0 H ALA A 27 4.035 -0.800 -3.785 1.00 0.00 H new ATOM 0 HA ALA A 27 3.302 1.285 -5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.113 0.124 -5.528 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.466 -1.013 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.671 -0.860 -4.154 1.00 0.00 H new ATOM 383 N VAL A 28 2.283 1.678 -2.475 1.00 0.00 N ATOM 384 CA VAL A 28 1.787 2.671 -1.525 1.00 0.00 C ATOM 385 C VAL A 28 2.630 3.946 -1.622 1.00 0.00 C ATOM 386 O VAL A 28 2.101 5.042 -1.809 1.00 0.00 O ATOM 387 CB VAL A 28 1.776 2.091 -0.105 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.594 3.179 0.959 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.683 1.036 0.069 1.00 0.00 C ATOM 0 H VAL A 28 2.621 0.827 -2.026 1.00 0.00 H new ATOM 0 HA VAL A 28 0.758 2.934 -1.772 1.00 0.00 H new ATOM 0 HB VAL A 28 2.750 1.622 0.034 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.592 2.723 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.413 3.895 0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.647 3.694 0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.709 0.650 1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.291 1.486 -0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.851 0.219 -0.633 1.00 0.00 H new ATOM 399 N LYS A 29 3.954 3.801 -1.517 1.00 0.00 N ATOM 400 CA LYS A 29 4.900 4.857 -1.846 1.00 0.00 C ATOM 401 C LYS A 29 4.549 5.459 -3.211 1.00 0.00 C ATOM 402 O LYS A 29 4.627 6.670 -3.426 1.00 0.00 O ATOM 403 CB LYS A 29 6.313 4.238 -1.877 1.00 0.00 C ATOM 404 CG LYS A 29 7.146 4.583 -0.638 1.00 0.00 C ATOM 405 CD LYS A 29 8.089 5.732 -1.035 1.00 0.00 C ATOM 406 CE LYS A 29 8.755 6.475 0.126 1.00 0.00 C ATOM 407 NZ LYS A 29 9.327 5.567 1.136 1.00 0.00 N ATOM 0 H LYS A 29 4.397 2.939 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 29 4.860 5.653 -1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.227 3.155 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.836 4.585 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.502 4.881 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.715 3.716 -0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.870 5.330 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.525 6.452 -1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.544 7.118 -0.265 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.021 7.125 0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.823 6.123 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.564 5.018 1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.999 4.918 0.679 1.00 0.00 H new ATOM 421 N GLY A 30 4.209 4.588 -4.152 1.00 0.00 N ATOM 422 CA GLY A 30 3.817 4.928 -5.496 1.00 0.00 C ATOM 423 C GLY A 30 2.599 5.849 -5.522 1.00 0.00 C ATOM 424 O GLY A 30 2.582 6.804 -6.302 1.00 0.00 O ATOM 0 H GLY A 30 4.202 3.582 -3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.650 5.414 -6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.594 4.016 -6.050 1.00 0.00 H new ATOM 428 N SER A 31 1.578 5.580 -4.713 1.00 0.00 N ATOM 429 CA SER A 31 0.320 6.296 -4.797 1.00 0.00 C ATOM 430 C SER A 31 0.413 7.599 -4.011 1.00 0.00 C ATOM 431 O SER A 31 0.132 8.668 -4.559 1.00 0.00 O ATOM 432 CB SER A 31 -0.832 5.405 -4.314 1.00 0.00 C ATOM 433 OG SER A 31 -0.493 4.667 -3.153 1.00 0.00 O ATOM 0 H SER A 31 1.604 4.864 -3.987 1.00 0.00 H new ATOM 0 HA SER A 31 0.112 6.553 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.704 6.025 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.113 4.716 -5.110 1.00 0.00 H new ATOM 0 HG SER A 31 -1.287 4.199 -2.819 1.00 0.00 H new ATOM 439 N CYS A 32 0.817 7.529 -2.743 1.00 0.00 N ATOM 440 CA CYS A 32 0.697 8.625 -1.778 1.00 0.00 C ATOM 441 C CYS A 32 2.065 8.919 -1.166 1.00 0.00 C ATOM 442 O CYS A 32 2.898 8.016 -1.087 1.00 0.00 O ATOM 443 CB CYS A 32 -0.274 8.220 -0.673 1.00 0.00 C ATOM 444 SG CYS A 32 -1.954 7.862 -1.216 1.00 0.00 S ATOM 0 H CYS A 32 1.246 6.692 -2.348 1.00 0.00 H new ATOM 0 HA CYS A 32 0.327 9.516 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.123 7.339 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.312 9.020 0.066 1.00 0.00 H new