USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 131:sc= 1.03 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.892 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.24 (180deg=0.0504) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0399 USER MOD Single : A 11 ASN : amide:sc= -0.0146 X(o=-0.015,f=-0.015) USER MOD Single : A 12 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.072 2.261 4.926 1.00 0.00 N ATOM 2 CA CYS A 1 2.052 3.247 4.589 1.00 0.00 C ATOM 3 C CYS A 1 0.744 2.899 5.293 1.00 0.00 C ATOM 4 O CYS A 1 0.052 3.772 5.812 1.00 0.00 O ATOM 5 CB CYS A 1 1.851 3.313 3.073 1.00 0.00 C ATOM 6 SG CYS A 1 3.380 3.672 2.145 1.00 0.00 S ATOM 0 H3 CYS A 1 3.759 2.192 4.148 1.00 0.00 H new ATOM 0 HA CYS A 1 2.382 4.229 4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.442 2.363 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.111 4.080 2.847 1.00 0.00 H new ATOM 11 N GLY A 2 0.432 1.604 5.316 1.00 0.00 N ATOM 12 CA GLY A 2 -0.775 1.120 5.969 1.00 0.00 C ATOM 13 C GLY A 2 -2.046 1.698 5.379 1.00 0.00 C ATOM 14 O GLY A 2 -3.029 1.903 6.088 1.00 0.00 O ATOM 0 H GLY A 2 1.001 0.874 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.809 0.033 5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.730 1.366 7.030 1.00 0.00 H new ATOM 18 N GLU A 3 -2.030 1.955 4.081 1.00 0.00 N ATOM 19 CA GLU A 3 -3.191 2.508 3.407 1.00 0.00 C ATOM 20 C GLU A 3 -3.889 1.449 2.564 1.00 0.00 C ATOM 21 O GLU A 3 -3.245 0.562 1.994 1.00 0.00 O ATOM 22 CB GLU A 3 -2.794 3.702 2.538 1.00 0.00 C ATOM 23 CG GLU A 3 -1.654 3.411 1.578 1.00 0.00 C ATOM 24 CD GLU A 3 -1.456 4.521 0.572 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.387 4.780 -0.212 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.372 5.134 0.561 1.00 0.00 O ATOM 0 H GLU A 3 -1.227 1.789 3.475 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.889 2.851 4.171 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.663 4.028 1.967 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.508 4.531 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.733 3.267 2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.854 2.478 1.052 1.00 0.00 H new ATOM 33 N THR A 4 -5.206 1.544 2.492 1.00 0.00 N ATOM 34 CA THR A 4 -6.001 0.606 1.724 1.00 0.00 C ATOM 35 C THR A 4 -6.145 1.086 0.283 1.00 0.00 C ATOM 36 O THR A 4 -6.831 2.072 0.009 1.00 0.00 O ATOM 37 CB THR A 4 -7.401 0.447 2.357 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.269 0.053 3.727 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.242 -0.577 1.606 1.00 0.00 C ATOM 0 H THR A 4 -5.749 2.269 2.961 1.00 0.00 H new ATOM 0 HA THR A 4 -5.493 -0.358 1.730 1.00 0.00 H new ATOM 0 HB THR A 4 -7.910 1.409 2.295 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.159 -0.045 4.126 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.220 -0.662 2.080 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.366 -0.257 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.742 -1.545 1.629 1.00 0.00 H new ATOM 47 N CYS A 5 -5.499 0.388 -0.639 1.00 0.00 N ATOM 48 CA CYS A 5 -5.562 0.753 -2.045 1.00 0.00 C ATOM 49 C CYS A 5 -6.747 0.072 -2.722 1.00 0.00 C ATOM 50 O CYS A 5 -6.590 -0.694 -3.669 1.00 0.00 O ATOM 51 CB CYS A 5 -4.247 0.404 -2.752 1.00 0.00 C ATOM 52 SG CYS A 5 -3.770 -1.352 -2.660 1.00 0.00 S ATOM 0 H CYS A 5 -4.927 -0.432 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.707 1.831 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.328 0.689 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.448 1.006 -2.319 1.00 0.00 H new ATOM 57 N PHE A 6 -7.939 0.366 -2.211 1.00 0.00 N ATOM 58 CA PHE A 6 -9.178 -0.202 -2.735 1.00 0.00 C ATOM 59 C PHE A 6 -9.300 0.034 -4.241 1.00 0.00 C ATOM 60 O PHE A 6 -9.672 -0.868 -4.991 1.00 0.00 O ATOM 61 CB PHE A 6 -10.379 0.413 -2.008 1.00 0.00 C ATOM 62 CG PHE A 6 -11.708 -0.150 -2.429 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.945 -1.515 -2.382 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.720 0.686 -2.873 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.166 -2.035 -2.769 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.942 0.173 -3.261 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.166 -1.189 -3.209 1.00 0.00 C ATOM 0 H PHE A 6 -8.074 1.002 -1.425 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.161 -1.278 -2.562 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.256 0.262 -0.935 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.382 1.489 -2.180 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.166 -2.180 -2.039 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.551 1.752 -2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.338 -3.100 -2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.722 0.836 -3.605 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.121 -1.592 -3.512 1.00 0.00 H new ATOM 77 N GLY A 7 -8.979 1.247 -4.675 1.00 0.00 N ATOM 78 CA GLY A 7 -9.058 1.575 -6.087 1.00 0.00 C ATOM 79 C GLY A 7 -7.780 1.258 -6.842 1.00 0.00 C ATOM 80 O GLY A 7 -7.564 1.769 -7.938 1.00 0.00 O ATOM 0 H GLY A 7 -8.665 2.010 -4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.885 1.025 -6.536 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.284 2.636 -6.196 1.00 0.00 H new ATOM 84 N GLY A 8 -6.938 0.410 -6.260 1.00 0.00 N ATOM 85 CA GLY A 8 -5.690 0.034 -6.901 1.00 0.00 C ATOM 86 C GLY A 8 -4.739 1.204 -7.059 1.00 0.00 C ATOM 87 O GLY A 8 -4.038 1.317 -8.062 1.00 0.00 O ATOM 0 H GLY A 8 -7.098 -0.026 -5.352 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.205 -0.746 -6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.903 -0.391 -7.882 1.00 0.00 H new ATOM 91 N THR A 9 -4.711 2.077 -6.064 1.00 0.00 N ATOM 92 CA THR A 9 -3.842 3.243 -6.089 1.00 0.00 C ATOM 93 C THR A 9 -3.396 3.580 -4.673 1.00 0.00 C ATOM 94 O THR A 9 -4.124 3.327 -3.714 1.00 0.00 O ATOM 95 CB THR A 9 -4.552 4.471 -6.696 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.370 4.075 -7.804 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.541 5.508 -7.165 1.00 0.00 C ATOM 0 H THR A 9 -5.284 1.999 -5.224 1.00 0.00 H new ATOM 0 HA THR A 9 -2.981 3.000 -6.712 1.00 0.00 H new ATOM 0 HB THR A 9 -5.177 4.912 -5.920 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.816 4.863 -8.179 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.067 6.363 -7.589 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.937 5.836 -6.319 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.894 5.068 -7.924 1.00 0.00 H new ATOM 105 N CYS A 10 -2.206 4.140 -4.550 1.00 0.00 N ATOM 106 CA CYS A 10 -1.664 4.508 -3.251 1.00 0.00 C ATOM 107 C CYS A 10 -1.359 5.997 -3.211 1.00 0.00 C ATOM 108 O CYS A 10 -0.975 6.589 -4.223 1.00 0.00 O ATOM 109 CB CYS A 10 -0.398 3.703 -2.946 1.00 0.00 C ATOM 110 SG CYS A 10 -0.613 1.898 -3.113 1.00 0.00 S ATOM 0 H CYS A 10 -1.593 4.351 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.411 4.279 -2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.398 4.028 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.072 3.928 -1.931 1.00 0.00 H new ATOM 115 N ASN A 11 -1.540 6.590 -2.045 1.00 0.00 N ATOM 116 CA ASN A 11 -1.296 8.010 -1.847 1.00 0.00 C ATOM 117 C ASN A 11 0.160 8.244 -1.463 1.00 0.00 C ATOM 118 O ASN A 11 0.701 9.336 -1.645 1.00 0.00 O ATOM 119 CB ASN A 11 -2.220 8.550 -0.751 1.00 0.00 C ATOM 120 CG ASN A 11 -2.023 10.031 -0.487 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.313 10.873 -1.334 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.524 10.360 0.697 1.00 0.00 N ATOM 0 H ASN A 11 -1.860 6.103 -1.208 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.503 8.537 -2.778 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.257 8.372 -1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.044 7.996 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.369 11.341 0.930 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.296 9.632 1.374 1.00 0.00 H new ATOM 129 N THR A 12 0.788 7.216 -0.917 1.00 0.00 N ATOM 130 CA THR A 12 2.168 7.317 -0.488 1.00 0.00 C ATOM 131 C THR A 12 3.115 6.663 -1.495 1.00 0.00 C ATOM 132 O THR A 12 3.006 5.469 -1.791 1.00 0.00 O ATOM 133 CB THR A 12 2.352 6.645 0.881 1.00 0.00 C ATOM 134 OG1 THR A 12 1.226 6.937 1.718 1.00 0.00 O ATOM 135 CG2 THR A 12 3.629 7.121 1.550 1.00 0.00 C ATOM 0 H THR A 12 0.362 6.303 -0.761 1.00 0.00 H new ATOM 0 HA THR A 12 2.410 8.377 -0.416 1.00 0.00 H new ATOM 0 HB THR A 12 2.425 5.568 0.730 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.454 6.411 1.423 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.737 6.631 2.518 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.484 6.873 0.920 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.584 8.201 1.693 1.00 0.00 H new ATOM 143 N PRO A 13 4.063 7.448 -2.034 1.00 0.00 N ATOM 144 CA PRO A 13 5.043 6.962 -3.007 1.00 0.00 C ATOM 145 C PRO A 13 5.973 5.917 -2.402 1.00 0.00 C ATOM 146 O PRO A 13 6.371 6.021 -1.242 1.00 0.00 O ATOM 147 CB PRO A 13 5.834 8.218 -3.399 1.00 0.00 C ATOM 148 CG PRO A 13 5.005 9.368 -2.935 1.00 0.00 C ATOM 149 CD PRO A 13 4.254 8.874 -1.733 1.00 0.00 C ATOM 0 HA PRO A 13 4.563 6.473 -3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.817 8.227 -2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.997 8.260 -4.476 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.631 10.223 -2.680 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.320 9.696 -3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.820 9.021 -0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.303 9.392 -1.609 1.00 0.00 H new ATOM 157 N GLY A 14 6.305 4.904 -3.188 1.00 0.00 N ATOM 158 CA GLY A 14 7.170 3.851 -2.708 1.00 0.00 C ATOM 159 C GLY A 14 6.387 2.615 -2.334 1.00 0.00 C ATOM 160 O GLY A 14 6.892 1.498 -2.416 1.00 0.00 O ATOM 0 H GLY A 14 5.989 4.794 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.901 3.601 -3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.728 4.205 -1.841 1.00 0.00 H new ATOM 164 N CYS A 15 5.141 2.815 -1.938 1.00 0.00 N ATOM 165 CA CYS A 15 4.277 1.713 -1.562 1.00 0.00 C ATOM 166 C CYS A 15 3.572 1.154 -2.792 1.00 0.00 C ATOM 167 O CYS A 15 3.100 1.901 -3.650 1.00 0.00 O ATOM 168 CB CYS A 15 3.262 2.163 -0.505 1.00 0.00 C ATOM 169 SG CYS A 15 3.823 1.924 1.218 1.00 0.00 S ATOM 0 H CYS A 15 4.706 3.735 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 15 4.887 0.921 -1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.037 3.218 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.332 1.614 -0.653 1.00 0.00 H new ATOM 174 N SER A 16 3.519 -0.165 -2.870 1.00 0.00 N ATOM 175 CA SER A 16 2.889 -0.854 -3.978 1.00 0.00 C ATOM 176 C SER A 16 1.552 -1.417 -3.525 1.00 0.00 C ATOM 177 O SER A 16 1.427 -1.899 -2.398 1.00 0.00 O ATOM 178 CB SER A 16 3.800 -1.975 -4.476 1.00 0.00 C ATOM 179 OG SER A 16 5.112 -1.488 -4.705 1.00 0.00 O ATOM 0 H SER A 16 3.913 -0.787 -2.164 1.00 0.00 H new ATOM 0 HA SER A 16 2.721 -0.155 -4.797 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.828 -2.781 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.397 -2.396 -5.397 1.00 0.00 H new ATOM 0 HG SER A 16 5.682 -2.220 -5.022 1.00 0.00 H new ATOM 185 N CYS A 17 0.551 -1.334 -4.382 1.00 0.00 N ATOM 186 CA CYS A 17 -0.767 -1.822 -4.030 1.00 0.00 C ATOM 187 C CYS A 17 -0.814 -3.338 -3.998 1.00 0.00 C ATOM 188 O CYS A 17 -0.739 -4.005 -5.029 1.00 0.00 O ATOM 189 CB CYS A 17 -1.823 -1.300 -4.995 1.00 0.00 C ATOM 190 SG CYS A 17 -3.516 -1.862 -4.610 1.00 0.00 S ATOM 0 H CYS A 17 0.625 -0.937 -5.319 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.984 -1.448 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.802 -0.210 -4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.566 -1.617 -6.006 1.00 0.00 H new ATOM 195 N THR A 18 -0.989 -3.857 -2.806 1.00 0.00 N ATOM 196 CA THR A 18 -1.110 -5.279 -2.582 1.00 0.00 C ATOM 197 C THR A 18 -2.523 -5.519 -2.076 1.00 0.00 C ATOM 198 O THR A 18 -2.731 -5.831 -0.902 1.00 0.00 O ATOM 199 CB THR A 18 -0.070 -5.787 -1.562 1.00 0.00 C ATOM 200 OG1 THR A 18 1.230 -5.279 -1.900 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.025 -7.309 -1.537 1.00 0.00 C ATOM 0 H THR A 18 -1.052 -3.298 -1.955 1.00 0.00 H new ATOM 0 HA THR A 18 -0.921 -5.826 -3.506 1.00 0.00 H new ATOM 0 HB THR A 18 -0.363 -5.432 -0.574 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.646 -4.888 -1.103 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.716 -7.639 -0.809 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.005 -7.697 -1.259 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.245 -7.681 -2.525 1.00 0.00 H new ATOM 209 N TRP A 19 -3.479 -5.273 -2.979 1.00 0.00 N ATOM 210 CA TRP A 19 -4.914 -5.364 -2.702 1.00 0.00 C ATOM 211 C TRP A 19 -5.244 -6.382 -1.611 1.00 0.00 C ATOM 212 O TRP A 19 -4.826 -7.539 -1.673 1.00 0.00 O ATOM 213 CB TRP A 19 -5.676 -5.717 -3.983 1.00 0.00 C ATOM 214 CG TRP A 19 -6.999 -5.018 -4.098 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.268 -3.884 -4.810 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.226 -5.391 -3.460 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.590 -3.540 -4.667 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.198 -4.449 -3.841 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.597 -6.434 -2.609 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.516 -4.519 -3.397 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.901 -6.502 -2.166 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.850 -5.550 -2.561 1.00 0.00 C ATOM 0 H TRP A 19 -3.271 -5.000 -3.940 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.227 -4.386 -2.337 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.061 -5.460 -4.846 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.838 -6.794 -4.016 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.547 -3.338 -5.399 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.045 -2.739 -5.104 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.874 -7.176 -2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.248 -3.786 -3.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.196 -7.302 -1.504 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.864 -5.631 -2.199 1.00 0.00 H new ATOM 233 N PRO A 20 -5.992 -5.949 -0.582 1.00 0.00 N ATOM 234 CA PRO A 20 -6.508 -4.587 -0.474 1.00 0.00 C ATOM 235 C PRO A 20 -5.656 -3.660 0.397 1.00 0.00 C ATOM 236 O PRO A 20 -6.189 -2.762 1.043 1.00 0.00 O ATOM 237 CB PRO A 20 -7.850 -4.839 0.207 1.00 0.00 C ATOM 238 CG PRO A 20 -7.603 -6.000 1.121 1.00 0.00 C ATOM 239 CD PRO A 20 -6.421 -6.765 0.562 1.00 0.00 C ATOM 0 HA PRO A 20 -6.539 -4.082 -1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.183 -3.962 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.627 -5.068 -0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.394 -5.655 2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.484 -6.640 1.177 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.626 -6.870 1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.704 -7.771 0.253 1.00 0.00 H new ATOM 247 N ILE A 21 -4.345 -3.861 0.432 1.00 0.00 N ATOM 248 CA ILE A 21 -3.490 -3.021 1.257 1.00 0.00 C ATOM 249 C ILE A 21 -2.194 -2.646 0.542 1.00 0.00 C ATOM 250 O ILE A 21 -1.519 -3.482 -0.046 1.00 0.00 O ATOM 251 CB ILE A 21 -3.151 -3.707 2.605 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.422 -5.036 2.374 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.421 -3.935 3.420 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.945 -5.700 3.648 1.00 0.00 C ATOM 0 H ILE A 21 -3.857 -4.587 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.055 -2.109 1.452 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.489 -3.047 3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.089 -5.719 1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.565 -4.861 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.166 -4.417 4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.902 -2.977 3.620 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.104 -4.573 2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.439 -6.634 3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.252 -5.037 4.167 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.800 -5.908 4.292 1.00 0.00 H new ATOM 266 N CYS A 22 -1.847 -1.378 0.607 1.00 0.00 N ATOM 267 CA CYS A 22 -0.623 -0.898 -0.015 1.00 0.00 C ATOM 268 C CYS A 22 0.549 -1.136 0.920 1.00 0.00 C ATOM 269 O CYS A 22 0.434 -0.981 2.139 1.00 0.00 O ATOM 270 CB CYS A 22 -0.733 0.574 -0.377 1.00 0.00 C ATOM 271 SG CYS A 22 0.495 1.132 -1.594 1.00 0.00 S ATOM 0 H CYS A 22 -2.392 -0.659 1.083 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.460 -1.451 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.731 0.767 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.626 1.169 0.530 1.00 0.00 H new ATOM 276 N THR A 23 1.656 -1.540 0.340 1.00 0.00 N ATOM 277 CA THR A 23 2.864 -1.854 1.092 1.00 0.00 C ATOM 278 C THR A 23 4.119 -1.550 0.279 1.00 0.00 C ATOM 279 O THR A 23 4.207 -1.903 -0.894 1.00 0.00 O ATOM 280 CB THR A 23 2.882 -3.350 1.479 1.00 0.00 C ATOM 281 OG1 THR A 23 2.468 -4.149 0.362 1.00 0.00 O ATOM 282 CG2 THR A 23 1.977 -3.638 2.668 1.00 0.00 C ATOM 0 H THR A 23 1.751 -1.663 -0.668 1.00 0.00 H new ATOM 0 HA THR A 23 2.858 -1.233 1.988 1.00 0.00 H new ATOM 0 HB THR A 23 3.904 -3.603 1.762 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.483 -5.096 0.614 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.018 -4.700 2.908 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.311 -3.059 3.529 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.952 -3.362 2.421 1.00 0.00 H new ATOM 290 N ARG A 24 5.106 -0.920 0.904 1.00 0.00 N ATOM 291 CA ARG A 24 6.348 -0.616 0.223 1.00 0.00 C ATOM 292 C ARG A 24 7.339 -1.728 0.493 1.00 0.00 C ATOM 293 O ARG A 24 7.573 -2.076 1.648 1.00 0.00 O ATOM 294 CB ARG A 24 6.920 0.732 0.673 1.00 0.00 C ATOM 295 CG ARG A 24 7.330 0.797 2.135 1.00 0.00 C ATOM 296 CD ARG A 24 8.554 1.681 2.319 1.00 0.00 C ATOM 297 NE ARG A 24 9.687 1.198 1.528 1.00 0.00 N ATOM 298 CZ ARG A 24 10.901 1.739 1.531 1.00 0.00 C ATOM 299 NH1 ARG A 24 11.165 2.804 2.284 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.851 1.208 0.769 1.00 0.00 N ATOM 0 H ARG A 24 5.067 -0.613 1.876 1.00 0.00 H new ATOM 0 HA ARG A 24 6.154 -0.543 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.788 0.966 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.177 1.507 0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.504 1.185 2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.544 -0.207 2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.314 2.703 2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.830 1.708 3.373 1.00 0.00 H new ATOM 0 HE ARG A 24 9.533 0.386 0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.433 3.212 2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.100 3.212 2.280 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.645 0.394 0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.787 1.614 0.763 1.00 0.00 H new ATOM 314 N ASP A 25 7.896 -2.298 -0.570 1.00 0.00 N ATOM 315 CA ASP A 25 8.855 -3.398 -0.447 1.00 0.00 C ATOM 316 C ASP A 25 8.200 -4.562 0.296 1.00 0.00 C ATOM 317 O ASP A 25 8.866 -5.350 0.965 1.00 0.00 O ATOM 318 CB ASP A 25 10.127 -2.955 0.303 1.00 0.00 C ATOM 319 CG ASP A 25 10.767 -1.699 -0.266 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.095 -0.644 -0.299 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.950 -1.748 -0.650 1.00 0.00 O ATOM 0 H ASP A 25 7.701 -2.018 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 25 9.146 -3.710 -1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.879 -2.783 1.350 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.854 -3.766 0.277 1.00 0.00 H new ATOM 326 N GLY A 26 6.874 -4.641 0.184 1.00 0.00 N ATOM 327 CA GLY A 26 6.121 -5.682 0.857 1.00 0.00 C ATOM 328 C GLY A 26 5.938 -5.394 2.338 1.00 0.00 C ATOM 329 O GLY A 26 5.475 -6.247 3.093 1.00 0.00 O ATOM 0 H GLY A 26 6.307 -3.996 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.144 -5.784 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.634 -6.636 0.735 1.00 0.00 H new ATOM 333 N LEU A 27 6.304 -4.186 2.756 1.00 0.00 N ATOM 334 CA LEU A 27 6.186 -3.786 4.150 1.00 0.00 C ATOM 335 C LEU A 27 5.057 -2.777 4.338 1.00 0.00 C ATOM 336 O LEU A 27 4.958 -1.783 3.604 1.00 0.00 O ATOM 337 CB LEU A 27 7.507 -3.187 4.644 1.00 0.00 C ATOM 338 CG LEU A 27 8.718 -4.118 4.564 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.981 -3.386 4.991 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.502 -5.354 5.425 1.00 0.00 C ATOM 0 H LEU A 27 6.686 -3.465 2.144 1.00 0.00 H new ATOM 0 HA LEU A 27 5.953 -4.675 4.736 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.720 -2.290 4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.379 -2.872 5.680 1.00 0.00 H new ATOM 0 HG LEU A 27 8.837 -4.438 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.833 -4.063 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.147 -2.532 4.334 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.870 -3.037 6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.374 -6.004 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.356 -5.054 6.463 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.620 -5.891 5.075 1.00 0.00 H new ATOM 352 N PRO A 28 4.186 -3.021 5.328 1.00 0.00 N ATOM 353 CA PRO A 28 3.051 -2.146 5.634 1.00 0.00 C ATOM 354 C PRO A 28 3.474 -0.877 6.370 1.00 0.00 C ATOM 355 O PRO A 28 3.099 -0.658 7.519 1.00 0.00 O ATOM 356 CB PRO A 28 2.166 -3.021 6.522 1.00 0.00 C ATOM 357 CG PRO A 28 3.113 -3.949 7.201 1.00 0.00 C ATOM 358 CD PRO A 28 4.244 -4.184 6.234 1.00 0.00 C ATOM 0 HA PRO A 28 2.552 -1.789 4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.613 -2.421 7.245 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.430 -3.568 5.932 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.481 -3.516 8.131 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.621 -4.887 7.458 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.203 -4.242 6.748 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.117 -5.120 5.691 1.00 0.00 H new ATOM 366 N VAL A 29 4.259 -0.048 5.700 1.00 0.00 N ATOM 367 CA VAL A 29 4.734 1.191 6.293 1.00 0.00 C ATOM 368 C VAL A 29 3.717 2.300 6.075 1.00 0.00 C ATOM 369 O VAL A 29 3.511 3.154 6.933 1.00 0.00 O ATOM 370 CB VAL A 29 6.102 1.610 5.707 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.615 2.882 6.369 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.115 0.485 5.860 1.00 0.00 C ATOM 0 H VAL A 29 4.580 -0.211 4.746 1.00 0.00 H new ATOM 0 HA VAL A 29 4.861 1.021 7.362 1.00 0.00 H new ATOM 0 HB VAL A 29 5.965 1.813 4.645 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.578 3.154 5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.903 3.691 6.204 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.731 2.714 7.440 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.072 0.798 5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.240 0.249 6.917 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.760 -0.399 5.331 1.00 0.00 H new