USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 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 6 SER OG : rot 180:sc= -0.357 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 4 4.221 8.617 4.062 1.00 0.00 N ATOM 24 CA GLU A 4 2.860 8.736 4.586 1.00 0.00 C ATOM 25 C GLU A 4 2.060 7.469 4.297 1.00 0.00 C ATOM 26 O GLU A 4 1.449 7.317 3.232 1.00 0.00 O ATOM 27 CB GLU A 4 2.154 9.973 4.015 1.00 0.00 C ATOM 28 CG GLU A 4 2.457 11.237 4.795 1.00 0.00 C ATOM 29 CD GLU A 4 1.839 12.474 4.170 1.00 0.00 C ATOM 30 OE1 GLU A 4 0.668 12.775 4.482 1.00 0.00 O ATOM 31 OE2 GLU A 4 2.528 13.142 3.370 1.00 0.00 O ATOM 0 HA GLU A 4 2.924 8.860 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.457 10.111 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.077 9.802 4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.088 11.127 5.815 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.537 11.369 4.860 1.00 0.00 H new ATOM 38 N CYS A 5 2.112 6.551 5.258 1.00 0.00 N ATOM 39 CA CYS A 5 1.409 5.268 5.180 1.00 0.00 C ATOM 40 C CYS A 5 0.822 4.881 6.532 1.00 0.00 C ATOM 41 O CYS A 5 1.156 5.475 7.562 1.00 0.00 O ATOM 42 CB CYS A 5 2.350 4.161 4.695 1.00 0.00 C ATOM 43 SG CYS A 5 3.894 4.015 5.654 1.00 0.00 S ATOM 0 H CYS A 5 2.645 6.674 6.119 1.00 0.00 H new ATOM 0 HA CYS A 5 0.595 5.384 4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.821 3.209 4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.601 4.345 3.650 1.00 0.00 H new ATOM 48 N SER A 6 -0.056 3.874 6.506 1.00 0.00 N ATOM 49 CA SER A 6 -0.712 3.373 7.710 1.00 0.00 C ATOM 50 C SER A 6 -0.862 1.850 7.627 1.00 0.00 C ATOM 51 O SER A 6 -0.944 1.324 6.513 1.00 0.00 O ATOM 52 CB SER A 6 -2.092 4.023 7.868 1.00 0.00 C ATOM 53 OG SER A 6 -2.648 3.761 9.146 1.00 0.00 O ATOM 0 H SER A 6 -0.329 3.387 5.652 1.00 0.00 H new ATOM 0 HA SER A 6 -0.100 3.626 8.576 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.007 5.100 7.721 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.762 3.648 7.095 1.00 0.00 H new ATOM 0 HG SER A 6 -3.526 4.190 9.215 1.00 0.00 H new ATOM 59 N PRO A 7 -0.885 1.095 8.785 1.00 0.00 N ATOM 60 CA PRO A 7 -1.069 -0.372 8.755 1.00 0.00 C ATOM 61 C PRO A 7 -2.332 -0.729 7.977 1.00 0.00 C ATOM 62 O PRO A 7 -3.457 -0.646 8.488 1.00 0.00 O ATOM 63 CB PRO A 7 -1.194 -0.763 10.225 1.00 0.00 C ATOM 64 CG PRO A 7 -0.512 0.328 10.975 1.00 0.00 C ATOM 65 CD PRO A 7 -0.725 1.587 10.177 1.00 0.00 C ATOM 0 HA PRO A 7 -0.250 -0.895 8.261 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.239 -0.852 10.522 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.724 -1.728 10.418 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.927 0.429 11.978 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.551 0.115 11.090 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.608 2.131 10.514 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.122 2.267 10.267 1.00 0.00 H new ATOM 73 N LEU A 8 -2.115 -1.109 6.712 1.00 0.00 N ATOM 74 CA LEU A 8 -3.192 -1.405 5.754 1.00 0.00 C ATOM 75 C LEU A 8 -4.068 -0.164 5.587 1.00 0.00 C ATOM 76 O LEU A 8 -4.976 0.092 6.389 1.00 0.00 O ATOM 77 CB LEU A 8 -4.024 -2.630 6.163 1.00 0.00 C ATOM 78 CG LEU A 8 -3.880 -3.841 5.240 1.00 0.00 C ATOM 79 CD1 LEU A 8 -2.601 -4.609 5.548 1.00 0.00 C ATOM 80 CD2 LEU A 8 -5.098 -4.737 5.361 1.00 0.00 C ATOM 0 H LEU A 8 -1.180 -1.221 6.320 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.738 -1.661 4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.739 -2.925 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.075 -2.342 6.200 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.813 -3.489 4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.521 -5.466 4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.741 -3.955 5.405 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.625 -4.957 6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.985 -5.596 4.700 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.195 -5.082 6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.990 -4.178 5.080 1.00 0.00 H new ATOM 92 N GLY A 9 -3.764 0.608 4.546 1.00 0.00 N ATOM 93 CA GLY A 9 -4.486 1.851 4.307 1.00 0.00 C ATOM 94 C GLY A 9 -4.044 2.601 3.063 1.00 0.00 C ATOM 95 O GLY A 9 -4.756 2.571 2.054 1.00 0.00 O ATOM 0 H GLY A 9 -3.034 0.398 3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.550 1.629 4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.362 2.502 5.173 1.00 0.00 H new ATOM 99 N GLU A 10 -2.871 3.280 3.115 1.00 0.00 N ATOM 100 CA GLU A 10 -2.385 4.058 1.961 1.00 0.00 C ATOM 101 C GLU A 10 -2.147 3.185 0.712 1.00 0.00 C ATOM 102 O GLU A 10 -1.680 2.049 0.836 1.00 0.00 O ATOM 103 CB GLU A 10 -1.108 4.813 2.331 1.00 0.00 C ATOM 104 CG GLU A 10 -1.359 6.203 2.917 1.00 0.00 C ATOM 105 CD GLU A 10 -1.917 6.177 4.334 1.00 0.00 C ATOM 106 OE1 GLU A 10 -1.230 6.670 5.252 1.00 0.00 O ATOM 107 OE2 GLU A 10 -3.043 5.668 4.522 1.00 0.00 O ATOM 0 H GLU A 10 -2.258 3.302 3.930 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.169 4.771 1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.544 4.222 3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.485 4.911 1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.424 6.763 2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.054 6.740 2.272 1.00 0.00 H new ATOM 114 N PRO A 11 -2.470 3.711 -0.517 1.00 0.00 N ATOM 115 CA PRO A 11 -2.302 2.962 -1.785 1.00 0.00 C ATOM 116 C PRO A 11 -0.838 2.653 -2.119 1.00 0.00 C ATOM 117 O PRO A 11 0.074 3.260 -1.556 1.00 0.00 O ATOM 118 CB PRO A 11 -2.911 3.896 -2.843 1.00 0.00 C ATOM 119 CG PRO A 11 -2.866 5.260 -2.243 1.00 0.00 C ATOM 120 CD PRO A 11 -3.030 5.066 -0.762 1.00 0.00 C ATOM 0 HA PRO A 11 -2.780 1.984 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.344 3.858 -3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.934 3.605 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.922 5.755 -2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.660 5.889 -2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.494 5.828 -0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.077 5.126 -0.464 1.00 0.00 H new ATOM 128 N CYS A 12 -0.639 1.707 -3.044 1.00 0.00 N ATOM 129 CA CYS A 12 0.700 1.286 -3.467 1.00 0.00 C ATOM 130 C CYS A 12 1.208 2.090 -4.675 1.00 0.00 C ATOM 131 O CYS A 12 2.383 1.979 -5.043 1.00 0.00 O ATOM 132 CB CYS A 12 0.687 -0.208 -3.799 1.00 0.00 C ATOM 133 SG CYS A 12 2.322 -0.907 -4.195 1.00 0.00 S ATOM 0 H CYS A 12 -1.397 1.215 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 12 1.384 1.478 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.269 -0.752 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.020 -0.374 -4.645 1.00 0.00 H new ATOM 138 N ALA A 13 0.324 2.896 -5.281 1.00 0.00 N ATOM 139 CA ALA A 13 0.684 3.709 -6.444 1.00 0.00 C ATOM 140 C ALA A 13 1.114 5.118 -6.033 1.00 0.00 C ATOM 141 O ALA A 13 0.303 5.913 -5.542 1.00 0.00 O ATOM 142 CB ALA A 13 -0.476 3.767 -7.430 1.00 0.00 C ATOM 0 H ALA A 13 -0.646 3.000 -4.982 1.00 0.00 H new ATOM 0 HA ALA A 13 1.536 3.235 -6.932 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.193 4.375 -8.289 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.721 2.759 -7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.345 4.209 -6.943 1.00 0.00 H new ATOM 148 N GLY A 14 2.406 5.404 -6.228 1.00 0.00 N ATOM 149 CA GLY A 14 2.958 6.706 -5.892 1.00 0.00 C ATOM 150 C GLY A 14 4.425 6.625 -5.527 1.00 0.00 C ATOM 151 O GLY A 14 5.276 7.166 -6.237 1.00 0.00 O ATOM 0 H GLY A 14 3.082 4.747 -6.617 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.832 7.382 -6.738 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.400 7.132 -5.058 1.00 0.00 H new ATOM 155 N ASN A 15 4.713 5.921 -4.413 1.00 0.00 N ATOM 156 CA ASN A 15 6.083 5.721 -3.878 1.00 0.00 C ATOM 157 C ASN A 15 6.812 7.064 -3.613 1.00 0.00 C ATOM 158 O ASN A 15 6.979 7.861 -4.541 1.00 0.00 O ATOM 159 CB ASN A 15 6.922 4.835 -4.821 1.00 0.00 C ATOM 160 CG ASN A 15 8.029 4.087 -4.097 1.00 0.00 C ATOM 161 OD1 ASN A 15 9.150 4.581 -3.974 1.00 0.00 O ATOM 162 ND2 ASN A 15 7.717 2.889 -3.615 1.00 0.00 N ATOM 0 H ASN A 15 3.994 5.468 -3.850 1.00 0.00 H new ATOM 0 HA ASN A 15 5.974 5.212 -2.921 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.268 4.117 -5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 15 7.360 5.457 -5.602 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.420 2.340 -3.120 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.775 2.518 -3.740 1.00 0.00 H new ATOM 169 N PRO A 16 7.268 7.344 -2.349 1.00 0.00 N ATOM 170 CA PRO A 16 7.126 6.459 -1.165 1.00 0.00 C ATOM 171 C PRO A 16 5.730 6.536 -0.515 1.00 0.00 C ATOM 172 O PRO A 16 5.579 6.307 0.692 1.00 0.00 O ATOM 173 CB PRO A 16 8.204 6.992 -0.191 1.00 0.00 C ATOM 174 CG PRO A 16 8.934 8.072 -0.925 1.00 0.00 C ATOM 175 CD PRO A 16 7.993 8.568 -1.979 1.00 0.00 C ATOM 0 HA PRO A 16 7.246 5.410 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.748 7.380 0.720 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.886 6.196 0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.221 8.877 -0.249 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.851 7.688 -1.371 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.323 9.338 -1.597 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.523 8.999 -2.828 1.00 0.00 H new ATOM 183 N TRP A 17 4.710 6.834 -1.334 1.00 0.00 N ATOM 184 CA TRP A 17 3.322 6.955 -0.861 1.00 0.00 C ATOM 185 C TRP A 17 2.607 5.589 -0.818 1.00 0.00 C ATOM 186 O TRP A 17 1.386 5.502 -1.011 1.00 0.00 O ATOM 187 CB TRP A 17 2.555 7.939 -1.760 1.00 0.00 C ATOM 188 CG TRP A 17 3.006 9.366 -1.617 1.00 0.00 C ATOM 189 CD1 TRP A 17 4.077 9.946 -2.233 1.00 0.00 C ATOM 190 CD2 TRP A 17 2.403 10.390 -0.809 1.00 0.00 C ATOM 191 NE1 TRP A 17 4.180 11.265 -1.861 1.00 0.00 N ATOM 192 CE2 TRP A 17 3.165 11.562 -0.989 1.00 0.00 C ATOM 193 CE3 TRP A 17 1.295 10.435 0.046 1.00 0.00 C ATOM 194 CZ2 TRP A 17 2.856 12.758 -0.347 1.00 0.00 C ATOM 195 CZ3 TRP A 17 0.991 11.623 0.681 1.00 0.00 C ATOM 196 CH2 TRP A 17 1.767 12.771 0.483 1.00 0.00 C ATOM 0 H TRP A 17 4.822 6.997 -2.335 1.00 0.00 H new ATOM 0 HA TRP A 17 3.344 7.336 0.160 1.00 0.00 H new ATOM 0 HB2 TRP A 17 2.671 7.633 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 17 1.492 7.878 -1.526 1.00 0.00 H new ATOM 0 HD1 TRP A 17 4.746 9.442 -2.914 1.00 0.00 H new ATOM 0 HE1 TRP A 17 4.896 11.917 -2.182 1.00 0.00 H new ATOM 0 HE3 TRP A 17 0.689 9.556 0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 3.454 13.644 -0.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.139 11.667 1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.502 13.684 0.995 1.00 0.00 H new ATOM 207 N GLY A 18 3.378 4.528 -0.534 1.00 0.00 N ATOM 208 CA GLY A 18 2.825 3.181 -0.457 1.00 0.00 C ATOM 209 C GLY A 18 2.402 2.806 0.944 1.00 0.00 C ATOM 210 O GLY A 18 2.066 3.678 1.747 1.00 0.00 O ATOM 0 H GLY A 18 4.381 4.583 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.966 3.106 -1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.568 2.466 -0.812 1.00 0.00 H new ATOM 214 N CYS A 19 2.410 1.501 1.228 1.00 0.00 N ATOM 215 CA CYS A 19 2.041 0.988 2.543 1.00 0.00 C ATOM 216 C CYS A 19 3.289 0.766 3.386 1.00 0.00 C ATOM 217 O CYS A 19 4.321 0.321 2.877 1.00 0.00 O ATOM 218 CB CYS A 19 1.256 -0.317 2.406 1.00 0.00 C ATOM 219 SG CYS A 19 2.039 -1.546 1.312 1.00 0.00 S ATOM 0 H CYS A 19 2.671 0.778 0.557 1.00 0.00 H new ATOM 0 HA CYS A 19 1.407 1.723 3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.128 -0.757 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.260 -0.091 2.026 1.00 0.00 H new ATOM 224 N CYS A 20 3.176 1.094 4.678 1.00 0.00 N ATOM 225 CA CYS A 20 4.277 0.955 5.653 1.00 0.00 C ATOM 226 C CYS A 20 4.914 -0.452 5.631 1.00 0.00 C ATOM 227 O CYS A 20 4.246 -1.414 5.243 1.00 0.00 O ATOM 228 CB CYS A 20 3.756 1.273 7.058 1.00 0.00 C ATOM 229 SG CYS A 20 3.334 3.030 7.347 1.00 0.00 S ATOM 0 H CYS A 20 2.317 1.465 5.084 1.00 0.00 H new ATOM 0 HA CYS A 20 5.058 1.662 5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.870 0.666 7.247 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.510 0.972 7.786 1.00 0.00 H new ATOM 234 N PRO A 21 6.223 -0.594 6.040 1.00 0.00 N ATOM 235 CA PRO A 21 6.944 -1.893 6.051 1.00 0.00 C ATOM 236 C PRO A 21 6.185 -3.019 6.758 1.00 0.00 C ATOM 237 O PRO A 21 5.424 -2.773 7.699 1.00 0.00 O ATOM 238 CB PRO A 21 8.254 -1.587 6.801 1.00 0.00 C ATOM 239 CG PRO A 21 8.064 -0.239 7.412 1.00 0.00 C ATOM 240 CD PRO A 21 7.117 0.489 6.509 1.00 0.00 C ATOM 0 HA PRO A 21 7.085 -2.258 5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.453 -2.339 7.565 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.105 -1.592 6.120 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.658 -0.321 8.420 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.013 0.291 7.492 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.568 1.267 7.039 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.636 0.973 5.682 1.00 0.00 H new ATOM 248 N GLY A 22 6.408 -4.250 6.285 1.00 0.00 N ATOM 249 CA GLY A 22 5.745 -5.417 6.848 1.00 0.00 C ATOM 250 C GLY A 22 4.693 -5.994 5.914 1.00 0.00 C ATOM 251 O GLY A 22 4.464 -7.207 5.905 1.00 0.00 O ATOM 0 H GLY A 22 7.043 -4.457 5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.489 -6.182 7.070 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.277 -5.144 7.794 1.00 0.00 H new ATOM 255 N CYS A 23 4.056 -5.114 5.131 1.00 0.00 N ATOM 256 CA CYS A 23 3.021 -5.513 4.178 1.00 0.00 C ATOM 257 C CYS A 23 3.570 -5.544 2.749 1.00 0.00 C ATOM 258 O CYS A 23 4.548 -4.858 2.437 1.00 0.00 O ATOM 259 CB CYS A 23 1.832 -4.552 4.263 1.00 0.00 C ATOM 260 SG CYS A 23 0.717 -4.873 5.669 1.00 0.00 S ATOM 0 H CYS A 23 4.245 -4.112 5.142 1.00 0.00 H new ATOM 0 HA CYS A 23 2.690 -6.519 4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.208 -3.531 4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.260 -4.615 3.337 1.00 0.00 H new ATOM 265 N ILE A 24 2.926 -6.346 1.892 1.00 0.00 N ATOM 266 CA ILE A 24 3.333 -6.486 0.490 1.00 0.00 C ATOM 267 C ILE A 24 2.336 -5.806 -0.455 1.00 0.00 C ATOM 268 O ILE A 24 1.175 -5.590 -0.095 1.00 0.00 O ATOM 269 CB ILE A 24 3.534 -7.977 0.068 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.414 -8.899 0.594 1.00 0.00 C ATOM 271 CG2 ILE A 24 4.888 -8.477 0.548 1.00 0.00 C ATOM 272 CD1 ILE A 24 1.223 -9.014 -0.335 1.00 0.00 C ATOM 0 H ILE A 24 2.116 -6.911 2.148 1.00 0.00 H new ATOM 0 HA ILE A 24 4.297 -5.985 0.406 1.00 0.00 H new ATOM 0 HB ILE A 24 3.492 -8.010 -1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.826 -9.894 0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.074 -8.525 1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.019 -9.517 0.249 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.678 -7.870 0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.939 -8.403 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.480 -9.679 0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.783 -8.028 -0.486 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.547 -9.418 -1.294 1.00 0.00 H new ATOM 284 N CYS A 25 2.806 -5.486 -1.666 1.00 0.00 N ATOM 285 CA CYS A 25 1.984 -4.821 -2.681 1.00 0.00 C ATOM 286 C CYS A 25 1.375 -5.831 -3.653 1.00 0.00 C ATOM 287 O CYS A 25 2.043 -6.781 -4.070 1.00 0.00 O ATOM 288 CB CYS A 25 2.832 -3.802 -3.448 1.00 0.00 C ATOM 289 SG CYS A 25 1.910 -2.833 -4.687 1.00 0.00 S ATOM 0 H CYS A 25 3.761 -5.680 -1.968 1.00 0.00 H new ATOM 0 HA CYS A 25 1.167 -4.308 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.287 -3.116 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.645 -4.328 -3.948 1.00 0.00 H new ATOM 294 N ILE A 26 0.100 -5.611 -4.002 1.00 0.00 N ATOM 295 CA ILE A 26 -0.621 -6.479 -4.927 1.00 0.00 C ATOM 296 C ILE A 26 -0.626 -5.859 -6.336 1.00 0.00 C ATOM 297 O ILE A 26 0.092 -6.327 -7.223 1.00 0.00 O ATOM 298 CB ILE A 26 -2.083 -6.756 -4.423 1.00 0.00 C ATOM 299 CG1 ILE A 26 -2.110 -7.267 -2.952 1.00 0.00 C ATOM 300 CG2 ILE A 26 -2.822 -7.727 -5.342 1.00 0.00 C ATOM 301 CD1 ILE A 26 -1.334 -8.555 -2.670 1.00 0.00 C ATOM 0 H ILE A 26 -0.453 -4.829 -3.650 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.107 -7.439 -4.973 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.605 -5.799 -4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.714 -6.481 -2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.149 -7.423 -2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.829 -7.894 -4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.879 -7.306 -6.346 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.286 -8.675 -5.376 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.426 -8.811 -1.615 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.740 -9.365 -3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.283 -8.408 -2.918 1.00 0.00 H new ATOM 313 N TRP A 27 -1.444 -4.800 -6.528 1.00 0.00 N ATOM 314 CA TRP A 27 -1.571 -4.078 -7.819 1.00 0.00 C ATOM 315 C TRP A 27 -1.989 -5.007 -8.980 1.00 0.00 C ATOM 316 O TRP A 27 -1.767 -4.694 -10.158 1.00 0.00 O ATOM 317 CB TRP A 27 -0.265 -3.312 -8.157 1.00 0.00 C ATOM 318 CG TRP A 27 -0.410 -2.167 -9.146 1.00 0.00 C ATOM 319 CD1 TRP A 27 -1.554 -1.726 -9.770 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.647 -1.315 -9.624 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.269 -0.664 -10.591 1.00 0.00 N ATOM 322 CE2 TRP A 27 0.072 -0.394 -10.522 1.00 0.00 C ATOM 323 CE3 TRP A 27 2.025 -1.243 -9.381 1.00 0.00 C ATOM 324 CZ2 TRP A 27 0.822 0.583 -11.170 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.767 -0.272 -10.027 1.00 0.00 C ATOM 326 CH2 TRP A 27 2.165 0.629 -10.912 1.00 0.00 C ATOM 0 H TRP A 27 -2.038 -4.419 -5.791 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.374 -3.351 -7.697 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.153 -2.917 -7.231 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.459 -4.023 -8.556 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.536 -2.154 -9.633 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.947 -0.157 -11.161 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.499 -1.934 -8.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 0.360 1.281 -11.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.830 -0.208 -9.845 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.773 1.376 -11.401 1.00 0.00 H new ATOM 337 N GLN A 28 -2.613 -6.131 -8.628 1.00 0.00 N ATOM 338 CA GLN A 28 -3.096 -7.101 -9.614 1.00 0.00 C ATOM 339 C GLN A 28 -4.586 -6.882 -9.865 1.00 0.00 C ATOM 340 O GLN A 28 -5.266 -7.690 -10.509 1.00 0.00 O ATOM 341 CB GLN A 28 -2.823 -8.540 -9.148 1.00 0.00 C ATOM 342 CG GLN A 28 -1.352 -8.931 -9.182 1.00 0.00 C ATOM 343 CD GLN A 28 -1.117 -10.355 -8.719 1.00 0.00 C ATOM 344 OE1 GLN A 28 -1.131 -11.291 -9.518 1.00 0.00 O ATOM 345 NE2 GLN A 28 -0.899 -10.527 -7.420 1.00 0.00 N ATOM 0 H GLN A 28 -2.797 -6.395 -7.660 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.556 -6.950 -10.549 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.197 -8.659 -8.131 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.386 -9.228 -9.778 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.972 -8.816 -10.197 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.784 -8.249 -8.550 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.896 -9.723 -6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.735 -11.463 -7.050 1.00 0.00 H new ATOM 354 N LEU A 29 -5.060 -5.749 -9.349 1.00 0.00 N ATOM 355 CA LEU A 29 -6.454 -5.324 -9.462 1.00 0.00 C ATOM 356 C LEU A 29 -6.528 -3.796 -9.475 1.00 0.00 C ATOM 357 O LEU A 29 -7.170 -3.210 -10.352 1.00 0.00 O ATOM 358 CB LEU A 29 -7.301 -5.898 -8.304 1.00 0.00 C ATOM 359 CG LEU A 29 -8.809 -6.023 -8.576 1.00 0.00 C ATOM 360 CD1 LEU A 29 -9.385 -7.211 -7.821 1.00 0.00 C ATOM 361 CD2 LEU A 29 -9.537 -4.745 -8.181 1.00 0.00 C ATOM 0 H LEU A 29 -4.477 -5.090 -8.833 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.862 -5.709 -10.397 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.914 -6.885 -8.050 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.160 -5.265 -7.428 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.951 -6.183 -9.645 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.453 -7.287 -8.023 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.888 -8.125 -8.147 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.227 -7.074 -6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.602 -4.856 -8.382 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.386 -4.554 -7.118 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.144 -3.909 -8.759 1.00 0.00 H new ATOM 373 N THR A 30 -5.866 -3.161 -8.493 1.00 0.00 N ATOM 374 CA THR A 30 -5.845 -1.709 -8.379 1.00 0.00 C ATOM 375 C THR A 30 -4.514 -1.180 -7.832 1.00 0.00 C ATOM 376 O THR A 30 -3.829 -0.428 -8.525 1.00 0.00 O ATOM 377 CB THR A 30 -6.996 -1.194 -7.489 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.474 -2.234 -6.625 1.00 0.00 O ATOM 379 CG2 THR A 30 -8.141 -0.661 -8.335 1.00 0.00 C ATOM 0 H THR A 30 -5.337 -3.643 -7.766 1.00 0.00 H new ATOM 0 HA THR A 30 -5.973 -1.332 -9.394 1.00 0.00 H new ATOM 0 HB THR A 30 -6.604 -0.380 -6.879 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.202 -1.888 -6.068 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.939 -0.304 -7.684 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.783 0.161 -8.955 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.523 -1.457 -8.974 1.00 0.00 H new ATOM 387 N ASP A 31 -4.170 -1.582 -6.587 1.00 0.00 N ATOM 388 CA ASP A 31 -2.936 -1.158 -5.868 1.00 0.00 C ATOM 389 C ASP A 31 -3.088 -1.412 -4.358 1.00 0.00 C ATOM 390 O ASP A 31 -2.516 -0.691 -3.529 1.00 0.00 O ATOM 391 CB ASP A 31 -2.600 0.334 -6.097 1.00 0.00 C ATOM 392 CG ASP A 31 -1.438 0.523 -7.054 1.00 0.00 C ATOM 393 OD1 ASP A 31 -1.668 1.025 -8.175 1.00 0.00 O ATOM 394 OD2 ASP A 31 -0.300 0.170 -6.683 1.00 0.00 O ATOM 0 H ASP A 31 -4.748 -2.220 -6.041 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.117 -1.752 -6.273 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.478 0.846 -6.490 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.360 0.801 -5.142 1.00 0.00 H new ATOM 399 N ARG A 32 -3.843 -2.464 -4.008 1.00 0.00 N ATOM 400 CA ARG A 32 -4.101 -2.821 -2.604 1.00 0.00 C ATOM 401 C ARG A 32 -2.888 -3.485 -1.952 1.00 0.00 C ATOM 402 O ARG A 32 -2.156 -4.234 -2.605 1.00 0.00 O ATOM 403 CB ARG A 32 -5.314 -3.752 -2.503 1.00 0.00 C ATOM 404 CG ARG A 32 -6.647 -3.054 -2.738 1.00 0.00 C ATOM 405 CD ARG A 32 -7.812 -4.021 -2.604 1.00 0.00 C ATOM 406 NE ARG A 32 -9.103 -3.361 -2.828 1.00 0.00 N ATOM 407 CZ ARG A 32 -10.297 -3.963 -2.727 1.00 0.00 C ATOM 408 NH1 ARG A 32 -10.394 -5.253 -2.406 1.00 0.00 N ATOM 409 NH2 ARG A 32 -11.403 -3.267 -2.952 1.00 0.00 N ATOM 0 H ARG A 32 -4.288 -3.086 -4.682 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.306 -1.894 -2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.203 -4.557 -3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.325 -4.213 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.764 -2.240 -2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.655 -2.608 -3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.692 -4.835 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.801 -4.467 -1.609 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.092 -2.372 -3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.551 -5.800 -2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.311 -5.693 -2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.343 -2.280 -3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.314 -3.719 -2.877 1.00 0.00 H new ATOM 423 N CYS A 33 -2.685 -3.190 -0.663 1.00 0.00 N ATOM 424 CA CYS A 33 -1.571 -3.748 0.099 1.00 0.00 C ATOM 425 C CYS A 33 -2.084 -4.686 1.190 1.00 0.00 C ATOM 426 O CYS A 33 -2.946 -4.305 1.989 1.00 0.00 O ATOM 427 CB CYS A 33 -0.741 -2.621 0.716 1.00 0.00 C ATOM 428 SG CYS A 33 0.828 -3.170 1.458 1.00 0.00 S ATOM 0 H CYS A 33 -3.284 -2.563 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.939 -4.322 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.526 -1.880 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.337 -2.123 1.481 1.00 0.00 H new ATOM 433 N VAL A 34 -1.549 -5.912 1.213 1.00 0.00 N ATOM 434 CA VAL A 34 -1.951 -6.922 2.202 1.00 0.00 C ATOM 435 C VAL A 34 -0.718 -7.482 2.923 1.00 0.00 C ATOM 436 O VAL A 34 0.418 -7.230 2.512 1.00 0.00 O ATOM 437 CB VAL A 34 -2.755 -8.103 1.570 1.00 0.00 C ATOM 438 CG1 VAL A 34 -3.788 -8.643 2.555 1.00 0.00 C ATOM 439 CG2 VAL A 34 -3.440 -7.703 0.266 1.00 0.00 C ATOM 0 H VAL A 34 -0.835 -6.230 0.557 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.607 -6.416 2.910 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.034 -8.887 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.336 -9.465 2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.283 -9.002 3.452 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.484 -7.849 2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.986 -8.557 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.135 -6.885 0.456 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.689 -7.381 -0.456 1.00 0.00 H new ATOM 449 N GLY A 35 -0.961 -8.244 3.995 1.00 0.00 N ATOM 450 CA GLY A 35 0.122 -8.834 4.771 1.00 0.00 C ATOM 451 C GLY A 35 -0.078 -8.663 6.263 1.00 0.00 C ATOM 452 O GLY A 35 -1.207 -8.745 6.756 1.00 0.00 O ATOM 0 H GLY A 35 -1.896 -8.463 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.197 -9.896 4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.067 -8.375 4.479 1.00 0.00 H new ATOM 456 N ASN A 36 1.027 -8.422 6.981 1.00 0.00 N ATOM 457 CA ASN A 36 0.994 -8.234 8.433 1.00 0.00 C ATOM 458 C ASN A 36 1.927 -7.091 8.848 1.00 0.00 C ATOM 459 O ASN A 36 3.095 -7.308 9.196 1.00 0.00 O ATOM 460 CB ASN A 36 1.369 -9.536 9.163 1.00 0.00 C ATOM 461 CG ASN A 36 0.310 -10.613 9.020 1.00 0.00 C ATOM 462 OD1 ASN A 36 0.346 -11.415 8.086 1.00 0.00 O ATOM 463 ND2 ASN A 36 -0.640 -10.635 9.948 1.00 0.00 N ATOM 0 H ASN A 36 1.960 -8.353 6.574 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.024 -7.968 8.720 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.315 -9.908 8.770 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.524 -9.323 10.221 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.379 -11.336 9.904 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.630 -9.951 10.704 1.00 0.00 H new ATOM 470 N CYS A 37 1.398 -5.867 8.776 1.00 0.00 N ATOM 471 CA CYS A 37 2.150 -4.669 9.142 1.00 0.00 C ATOM 472 C CYS A 37 1.363 -3.815 10.133 1.00 0.00 C ATOM 473 O CYS A 37 0.213 -3.442 9.814 1.00 0.00 O ATOM 474 CB CYS A 37 2.500 -3.849 7.895 1.00 0.00 C ATOM 475 SG CYS A 37 1.055 -3.315 6.924 1.00 0.00 S ATOM 476 OXT CYS A 37 1.902 -3.527 11.223 1.00 0.00 O ATOM 0 H CYS A 37 0.445 -5.681 8.465 1.00 0.00 H new ATOM 0 HA CYS A 37 3.076 -4.986 9.621 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.065 -2.968 8.200 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.154 -4.442 7.256 1.00 0.00 H new