USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 7 THR OG1 : rot -157:sc= -2.03! USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.399 USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.138 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -86:sc= -4.5! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -62:sc= -0.33 USER MOD Single : A 17 SER OG : rot -29:sc= -9.45! USER MOD Single : A 23 SER OG : rot 55:sc= -0.858! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.043 -13.557 5.636 1.00 0.00 N ATOM 2 CA ALA A 1 -1.447 -12.516 4.750 1.00 0.00 C ATOM 3 C ALA A 1 -1.221 -11.239 5.553 1.00 0.00 C ATOM 4 O ALA A 1 -1.682 -11.118 6.689 1.00 0.00 O ATOM 5 CB ALA A 1 -2.398 -12.237 3.587 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.368 -14.339 5.756 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.259 -13.141 6.564 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.918 -13.919 5.206 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.493 -12.867 4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.965 -11.476 2.937 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.555 -13.153 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.353 -11.882 3.975 1.00 0.00 H new ATOM 13 N THR A 2 -0.509 -10.287 4.957 1.00 0.00 N ATOM 14 CA THR A 2 -0.230 -9.023 5.620 1.00 0.00 C ATOM 15 C THR A 2 -0.729 -7.859 4.781 1.00 0.00 C ATOM 16 O THR A 2 -0.183 -7.566 3.717 1.00 0.00 O ATOM 17 CB THR A 2 1.278 -8.879 5.848 1.00 0.00 C ATOM 18 OG1 THR A 2 1.724 -9.892 6.741 1.00 0.00 O ATOM 19 CG2 THR A 2 1.582 -7.504 6.443 1.00 0.00 C ATOM 0 H THR A 2 -0.117 -10.369 4.019 1.00 0.00 H new ATOM 0 HA THR A 2 -0.748 -9.013 6.579 1.00 0.00 H new ATOM 0 HB THR A 2 1.796 -8.981 4.895 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.689 -9.800 6.885 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.656 -7.406 6.603 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.246 -6.728 5.756 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.062 -7.396 7.395 1.00 0.00 H new ATOM 27 N CYS A 3 -1.762 -7.197 5.272 1.00 0.00 N ATOM 28 CA CYS A 3 -2.329 -6.056 4.569 1.00 0.00 C ATOM 29 C CYS A 3 -1.588 -4.770 4.929 1.00 0.00 C ATOM 30 O CYS A 3 -1.307 -4.509 6.100 1.00 0.00 O ATOM 31 CB CYS A 3 -3.802 -5.907 4.936 1.00 0.00 C ATOM 32 SG CYS A 3 -4.729 -7.301 4.259 1.00 0.00 S ATOM 0 H CYS A 3 -2.225 -7.427 6.151 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.228 -6.230 3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.917 -5.871 6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.194 -4.969 4.542 1.00 0.00 H new ATOM 37 N TYR A 4 -1.289 -3.961 3.916 1.00 0.00 N ATOM 38 CA TYR A 4 -0.595 -2.698 4.138 1.00 0.00 C ATOM 39 C TYR A 4 -0.723 -1.793 2.917 1.00 0.00 C ATOM 40 O TYR A 4 -0.839 -2.270 1.787 1.00 0.00 O ATOM 41 CB TYR A 4 0.883 -2.959 4.428 1.00 0.00 C ATOM 42 CG TYR A 4 1.529 -3.602 3.225 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.022 -2.803 2.188 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.633 -4.995 3.144 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.621 -3.395 1.070 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.233 -5.588 2.028 1.00 0.00 C ATOM 47 CZ TYR A 4 2.727 -4.788 0.990 1.00 0.00 C ATOM 48 OH TYR A 4 3.318 -5.373 -0.112 1.00 0.00 O ATOM 0 H TYR A 4 -1.515 -4.156 2.941 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.051 -2.201 4.994 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.388 -2.023 4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.984 -3.608 5.298 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.940 -1.728 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.250 -5.612 3.943 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.001 -2.777 0.270 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.315 -6.663 1.967 1.00 0.00 H new ATOM 0 HH TYR A 4 2.648 -5.492 -0.818 1.00 0.00 H new ATOM 58 N CYS A 5 -0.698 -0.485 3.149 1.00 0.00 N ATOM 59 CA CYS A 5 -0.816 0.468 2.060 1.00 0.00 C ATOM 60 C CYS A 5 0.562 0.835 1.512 1.00 0.00 C ATOM 61 O CYS A 5 1.545 0.882 2.253 1.00 0.00 O ATOM 62 CB CYS A 5 -1.519 1.734 2.535 1.00 0.00 C ATOM 63 SG CYS A 5 -2.862 1.324 3.683 1.00 0.00 S ATOM 0 H CYS A 5 -0.598 -0.067 4.074 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.403 0.002 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.802 2.393 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.918 2.278 1.679 1.00 0.00 H new ATOM 68 N ARG A 6 0.626 1.100 0.211 1.00 0.00 N ATOM 69 CA ARG A 6 1.887 1.466 -0.424 1.00 0.00 C ATOM 70 C ARG A 6 1.669 2.557 -1.471 1.00 0.00 C ATOM 71 O ARG A 6 0.562 2.723 -1.985 1.00 0.00 O ATOM 72 CB ARG A 6 2.516 0.236 -1.091 1.00 0.00 C ATOM 73 CG ARG A 6 1.645 -0.239 -2.253 1.00 0.00 C ATOM 74 CD ARG A 6 2.528 -0.925 -3.289 1.00 0.00 C ATOM 75 NE ARG A 6 3.385 0.054 -3.946 1.00 0.00 N ATOM 76 CZ ARG A 6 4.476 -0.323 -4.606 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.792 -1.587 -4.671 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.228 0.570 -5.188 1.00 0.00 N ATOM 0 H ARG A 6 -0.174 1.069 -0.420 1.00 0.00 H new ATOM 0 HA ARG A 6 2.558 1.847 0.346 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.515 0.480 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.628 -0.565 -0.360 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.882 -0.929 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.124 0.606 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.139 -1.689 -2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.908 -1.431 -4.029 1.00 0.00 H new ATOM 0 HE ARG A 6 3.144 1.044 -3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.203 -2.284 -4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.629 -1.878 -5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.979 1.558 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.065 0.280 -5.694 1.00 0.00 H new ATOM 92 N THR A 7 2.731 3.289 -1.792 1.00 0.00 N ATOM 93 CA THR A 7 2.639 4.349 -2.792 1.00 0.00 C ATOM 94 C THR A 7 2.802 3.776 -4.199 1.00 0.00 C ATOM 95 O THR A 7 3.814 4.003 -4.860 1.00 0.00 O ATOM 96 CB THR A 7 3.721 5.401 -2.534 1.00 0.00 C ATOM 97 OG1 THR A 7 3.433 6.571 -3.285 1.00 0.00 O ATOM 98 CG2 THR A 7 5.086 4.845 -2.944 1.00 0.00 C ATOM 0 H THR A 7 3.656 3.171 -1.380 1.00 0.00 H new ATOM 0 HA THR A 7 1.656 4.813 -2.716 1.00 0.00 H new ATOM 0 HB THR A 7 3.740 5.650 -1.473 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.257 7.083 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.855 5.595 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.305 3.951 -2.361 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.072 4.592 -4.004 1.00 0.00 H new ATOM 106 N GLY A 8 1.795 3.034 -4.652 1.00 0.00 N ATOM 107 CA GLY A 8 1.839 2.436 -5.982 1.00 0.00 C ATOM 108 C GLY A 8 1.335 0.996 -5.952 1.00 0.00 C ATOM 109 O GLY A 8 0.932 0.496 -4.902 1.00 0.00 O ATOM 0 H GLY A 8 0.946 2.834 -4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.230 3.024 -6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.861 2.460 -6.361 1.00 0.00 H new ATOM 113 N ARG A 9 1.364 0.333 -7.108 1.00 0.00 N ATOM 114 CA ARG A 9 0.913 -1.048 -7.205 1.00 0.00 C ATOM 115 C ARG A 9 1.804 -1.961 -6.371 1.00 0.00 C ATOM 116 O ARG A 9 2.936 -1.607 -6.040 1.00 0.00 O ATOM 117 CB ARG A 9 0.932 -1.500 -8.656 1.00 0.00 C ATOM 118 CG ARG A 9 0.374 -2.917 -8.733 1.00 0.00 C ATOM 119 CD ARG A 9 0.254 -3.324 -10.193 1.00 0.00 C ATOM 120 NE ARG A 9 -0.228 -4.700 -10.309 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.505 -4.970 -10.574 1.00 0.00 C ATOM 122 NH1 ARG A 9 -2.359 -3.999 -10.743 1.00 0.00 N ATOM 123 NH2 ARG A 9 -1.903 -6.211 -10.668 1.00 0.00 N ATOM 0 H ARG A 9 1.695 0.732 -7.986 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.106 -1.106 -6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.336 -0.825 -9.270 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.949 -1.472 -9.047 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.028 -3.608 -8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.601 -2.964 -8.248 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.430 -2.649 -10.709 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.223 -3.231 -10.682 1.00 0.00 H new ATOM 0 HE ARG A 9 0.429 -5.470 -10.184 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.050 -3.030 -10.672 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.336 -4.209 -10.946 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.236 -6.972 -10.538 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.881 -6.419 -10.871 1.00 0.00 H new ATOM 137 N CYS A 10 1.282 -3.131 -6.027 1.00 0.00 N ATOM 138 CA CYS A 10 2.036 -4.087 -5.220 1.00 0.00 C ATOM 139 C CYS A 10 2.459 -5.283 -6.066 1.00 0.00 C ATOM 140 O CYS A 10 2.403 -5.234 -7.293 1.00 0.00 O ATOM 141 CB CYS A 10 1.184 -4.566 -4.042 1.00 0.00 C ATOM 142 SG CYS A 10 1.363 -3.416 -2.654 1.00 0.00 S ATOM 0 H CYS A 10 0.347 -3.441 -6.291 1.00 0.00 H new ATOM 0 HA CYS A 10 2.929 -3.590 -4.841 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.138 -4.632 -4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.493 -5.567 -3.740 1.00 0.00 H new ATOM 147 N ALA A 11 2.887 -6.351 -5.402 1.00 0.00 N ATOM 148 CA ALA A 11 3.319 -7.551 -6.108 1.00 0.00 C ATOM 149 C ALA A 11 2.122 -8.421 -6.470 1.00 0.00 C ATOM 150 O ALA A 11 1.052 -8.299 -5.877 1.00 0.00 O ATOM 151 CB ALA A 11 4.292 -8.347 -5.233 1.00 0.00 C ATOM 0 H ALA A 11 2.944 -6.411 -4.385 1.00 0.00 H new ATOM 0 HA ALA A 11 3.821 -7.250 -7.027 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.611 -9.243 -5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.162 -7.732 -5.004 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.796 -8.634 -4.306 1.00 0.00 H new ATOM 157 N THR A 12 2.314 -9.303 -7.444 1.00 0.00 N ATOM 158 CA THR A 12 1.245 -10.191 -7.881 1.00 0.00 C ATOM 159 C THR A 12 0.787 -11.080 -6.731 1.00 0.00 C ATOM 160 O THR A 12 -0.409 -11.296 -6.541 1.00 0.00 O ATOM 161 CB THR A 12 1.727 -11.060 -9.046 1.00 0.00 C ATOM 162 OG1 THR A 12 2.040 -10.228 -10.156 1.00 0.00 O ATOM 163 CG2 THR A 12 0.623 -12.043 -9.439 1.00 0.00 C ATOM 0 H THR A 12 3.195 -9.422 -7.944 1.00 0.00 H new ATOM 0 HA THR A 12 0.403 -9.582 -8.211 1.00 0.00 H new ATOM 0 HB THR A 12 2.616 -11.615 -8.745 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.350 -10.782 -10.903 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.965 -12.662 -10.268 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.382 -12.679 -8.587 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.266 -11.490 -9.742 1.00 0.00 H new ATOM 171 N ARG A 13 1.742 -11.592 -5.970 1.00 0.00 N ATOM 172 CA ARG A 13 1.427 -12.457 -4.841 1.00 0.00 C ATOM 173 C ARG A 13 0.509 -11.732 -3.863 1.00 0.00 C ATOM 174 O ARG A 13 -0.313 -12.354 -3.190 1.00 0.00 O ATOM 175 CB ARG A 13 2.716 -12.871 -4.129 1.00 0.00 C ATOM 176 CG ARG A 13 3.552 -13.758 -5.053 1.00 0.00 C ATOM 177 CD ARG A 13 3.057 -15.203 -4.970 1.00 0.00 C ATOM 178 NE ARG A 13 3.212 -15.707 -3.611 1.00 0.00 N ATOM 179 CZ ARG A 13 4.389 -16.141 -3.170 1.00 0.00 C ATOM 180 NH1 ARG A 13 5.431 -16.114 -3.956 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.504 -16.589 -1.949 1.00 0.00 N ATOM 0 H ARG A 13 2.738 -11.425 -6.112 1.00 0.00 H new ATOM 0 HA ARG A 13 0.918 -13.347 -5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.286 -11.987 -3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.479 -13.407 -3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.482 -13.398 -6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.603 -13.707 -4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.010 -15.255 -5.268 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.618 -15.828 -5.665 1.00 0.00 H new ATOM 0 HE ARG A 13 2.404 -15.727 -2.988 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.342 -15.760 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.334 -16.447 -3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.691 -16.606 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.407 -16.922 -1.611 1.00 0.00 H new ATOM 195 N GLU A 14 0.659 -10.414 -3.785 1.00 0.00 N ATOM 196 CA GLU A 14 -0.160 -9.617 -2.879 1.00 0.00 C ATOM 197 C GLU A 14 -1.601 -9.558 -3.371 1.00 0.00 C ATOM 198 O GLU A 14 -1.911 -10.026 -4.469 1.00 0.00 O ATOM 199 CB GLU A 14 0.404 -8.200 -2.766 1.00 0.00 C ATOM 200 CG GLU A 14 1.919 -8.234 -2.945 1.00 0.00 C ATOM 201 CD GLU A 14 2.575 -7.176 -2.061 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.852 -6.428 -1.424 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.794 -7.133 -2.033 1.00 0.00 O ATOM 0 H GLU A 14 1.333 -9.879 -4.332 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.143 -10.090 -1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.047 -7.557 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.152 -7.774 -1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.301 -9.222 -2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.174 -8.055 -3.990 1.00 0.00 H new ATOM 210 N SER A 15 -2.483 -8.989 -2.551 1.00 0.00 N ATOM 211 CA SER A 15 -3.889 -8.879 -2.915 1.00 0.00 C ATOM 212 C SER A 15 -4.448 -7.527 -2.532 1.00 0.00 C ATOM 213 O SER A 15 -4.272 -7.071 -1.407 1.00 0.00 O ATOM 214 CB SER A 15 -4.686 -9.953 -2.216 1.00 0.00 C ATOM 215 OG SER A 15 -4.258 -10.063 -0.867 1.00 0.00 O ATOM 0 H SER A 15 -2.249 -8.601 -1.637 1.00 0.00 H new ATOM 0 HA SER A 15 -3.965 -8.998 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.749 -9.713 -2.252 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.557 -10.907 -2.728 1.00 0.00 H new ATOM 0 HG SER A 15 -3.316 -10.331 -0.844 1.00 0.00 H new ATOM 221 N LEU A 16 -5.131 -6.901 -3.479 1.00 0.00 N ATOM 222 CA LEU A 16 -5.720 -5.585 -3.237 1.00 0.00 C ATOM 223 C LEU A 16 -6.995 -5.699 -2.409 1.00 0.00 C ATOM 224 O LEU A 16 -7.887 -6.482 -2.728 1.00 0.00 O ATOM 225 CB LEU A 16 -6.030 -4.883 -4.566 1.00 0.00 C ATOM 226 CG LEU A 16 -5.269 -3.553 -4.643 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.775 -2.611 -3.549 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.774 -3.804 -4.443 1.00 0.00 C ATOM 0 H LEU A 16 -5.292 -7.275 -4.414 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.994 -4.994 -2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.746 -5.524 -5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.102 -4.704 -4.652 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.434 -3.100 -5.621 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.234 -1.666 -3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.840 -2.428 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.611 -3.067 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.236 -2.858 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.609 -4.259 -3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.410 -4.474 -5.222 1.00 0.00 H new ATOM 240 N SER A 17 -7.070 -4.911 -1.341 1.00 0.00 N ATOM 241 CA SER A 17 -8.240 -4.931 -0.472 1.00 0.00 C ATOM 242 C SER A 17 -9.042 -3.640 -0.613 1.00 0.00 C ATOM 243 O SER A 17 -10.259 -3.629 -0.417 1.00 0.00 O ATOM 244 CB SER A 17 -7.799 -5.101 0.978 1.00 0.00 C ATOM 245 OG SER A 17 -7.130 -3.924 1.397 1.00 0.00 O ATOM 0 H SER A 17 -6.341 -4.256 -1.059 1.00 0.00 H new ATOM 0 HA SER A 17 -8.874 -5.768 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.663 -5.290 1.615 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.139 -5.963 1.072 1.00 0.00 H new ATOM 0 HG SER A 17 -6.701 -3.499 0.625 1.00 0.00 H new ATOM 251 N GLY A 18 -8.354 -2.553 -0.946 1.00 0.00 N ATOM 252 CA GLY A 18 -9.013 -1.261 -1.103 1.00 0.00 C ATOM 253 C GLY A 18 -7.989 -0.151 -1.309 1.00 0.00 C ATOM 254 O GLY A 18 -6.784 -0.399 -1.328 1.00 0.00 O ATOM 0 H GLY A 18 -7.348 -2.540 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.694 -1.296 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.616 -1.046 -0.221 1.00 0.00 H new ATOM 258 N VAL A 19 -8.476 1.076 -1.464 1.00 0.00 N ATOM 259 CA VAL A 19 -7.592 2.219 -1.666 1.00 0.00 C ATOM 260 C VAL A 19 -7.358 2.953 -0.346 1.00 0.00 C ATOM 261 O VAL A 19 -8.290 3.487 0.253 1.00 0.00 O ATOM 262 CB VAL A 19 -8.217 3.183 -2.679 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.738 3.194 -2.505 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.676 4.594 -2.442 1.00 0.00 C ATOM 0 H VAL A 19 -9.470 1.304 -1.454 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.636 1.857 -2.044 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.965 2.857 -3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.182 3.880 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.130 2.191 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.986 3.519 -1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.121 5.280 -3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.928 4.916 -1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.593 4.593 -2.562 1.00 0.00 H new ATOM 274 N CYS A 20 -6.104 2.978 0.094 1.00 0.00 N ATOM 275 CA CYS A 20 -5.748 3.653 1.336 1.00 0.00 C ATOM 276 C CYS A 20 -5.689 5.162 1.116 1.00 0.00 C ATOM 277 O CYS A 20 -6.204 5.673 0.120 1.00 0.00 O ATOM 278 CB CYS A 20 -4.383 3.160 1.807 1.00 0.00 C ATOM 279 SG CYS A 20 -4.534 1.520 2.564 1.00 0.00 S ATOM 0 H CYS A 20 -5.320 2.540 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.503 3.431 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.693 3.117 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.963 3.863 2.526 1.00 0.00 H new ATOM 284 N GLU A 21 -5.058 5.869 2.047 1.00 0.00 N ATOM 285 CA GLU A 21 -4.938 7.318 1.942 1.00 0.00 C ATOM 286 C GLU A 21 -3.849 7.823 2.882 1.00 0.00 C ATOM 287 O GLU A 21 -4.025 7.830 4.100 1.00 0.00 O ATOM 288 CB GLU A 21 -6.271 7.983 2.290 1.00 0.00 C ATOM 289 CG GLU A 21 -6.160 9.491 2.068 1.00 0.00 C ATOM 290 CD GLU A 21 -7.494 10.162 2.367 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.793 10.348 3.535 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.198 10.480 1.423 1.00 0.00 O ATOM 0 H GLU A 21 -4.624 5.466 2.877 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.670 7.573 0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.068 7.571 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.534 7.775 3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.383 9.905 2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.864 9.694 1.039 1.00 0.00 H new ATOM 299 N ILE A 22 -2.722 8.237 2.309 1.00 0.00 N ATOM 300 CA ILE A 22 -1.604 8.727 3.110 1.00 0.00 C ATOM 301 C ILE A 22 -1.194 10.132 2.671 1.00 0.00 C ATOM 302 O ILE A 22 -1.091 10.418 1.478 1.00 0.00 O ATOM 303 CB ILE A 22 -0.410 7.782 2.969 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.897 6.331 2.956 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.544 7.985 4.148 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.458 5.969 4.327 1.00 0.00 C ATOM 0 H ILE A 22 -2.559 8.243 1.302 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.922 8.765 4.152 1.00 0.00 H new ATOM 0 HB ILE A 22 0.110 7.998 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.663 6.201 2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.075 5.663 2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.395 7.311 4.048 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.897 9.016 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.021 7.772 5.080 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.805 4.936 4.317 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.679 6.083 5.081 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.292 6.629 4.565 1.00 0.00 H new ATOM 318 N SER A 23 -0.965 11.008 3.642 1.00 0.00 N ATOM 319 CA SER A 23 -0.567 12.378 3.340 1.00 0.00 C ATOM 320 C SER A 23 -1.603 13.055 2.447 1.00 0.00 C ATOM 321 O SER A 23 -1.287 13.992 1.715 1.00 0.00 O ATOM 322 CB SER A 23 0.791 12.380 2.638 1.00 0.00 C ATOM 323 OG SER A 23 0.934 11.184 1.884 1.00 0.00 O ATOM 0 H SER A 23 -1.047 10.797 4.637 1.00 0.00 H new ATOM 0 HA SER A 23 -0.496 12.931 4.277 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.873 13.248 1.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.592 12.458 3.373 1.00 0.00 H new ATOM 0 HG SER A 23 0.172 11.088 1.275 1.00 0.00 H new ATOM 329 N GLY A 24 -2.838 12.575 2.516 1.00 0.00 N ATOM 330 CA GLY A 24 -3.914 13.140 1.711 1.00 0.00 C ATOM 331 C GLY A 24 -3.976 12.471 0.343 1.00 0.00 C ATOM 332 O GLY A 24 -4.969 12.592 -0.374 1.00 0.00 O ATOM 0 H GLY A 24 -3.119 11.800 3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.866 13.012 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.759 14.212 1.590 1.00 0.00 H new ATOM 336 N ARG A 25 -2.909 11.764 -0.011 1.00 0.00 N ATOM 337 CA ARG A 25 -2.850 11.077 -1.293 1.00 0.00 C ATOM 338 C ARG A 25 -3.437 9.677 -1.179 1.00 0.00 C ATOM 339 O ARG A 25 -3.438 9.081 -0.103 1.00 0.00 O ATOM 340 CB ARG A 25 -1.401 10.998 -1.782 1.00 0.00 C ATOM 341 CG ARG A 25 -1.360 10.342 -3.164 1.00 0.00 C ATOM 342 CD ARG A 25 0.061 10.411 -3.722 1.00 0.00 C ATOM 343 NE ARG A 25 0.966 9.603 -2.913 1.00 0.00 N ATOM 344 CZ ARG A 25 2.278 9.617 -3.130 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.775 10.365 -4.079 1.00 0.00 N ATOM 346 NH2 ARG A 25 3.068 8.885 -2.395 1.00 0.00 N ATOM 0 H ARG A 25 -2.078 11.652 0.569 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.440 11.643 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.968 11.997 -1.830 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.800 10.423 -1.078 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.684 9.304 -3.095 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.051 10.847 -3.838 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.071 10.057 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.403 11.446 -3.737 1.00 0.00 H new ATOM 0 HE ARG A 25 0.587 9.018 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.157 10.938 -4.653 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.781 10.376 -4.246 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.680 8.302 -1.654 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.074 8.896 -2.561 1.00 0.00 H new ATOM 360 N LEU A 26 -3.943 9.162 -2.295 1.00 0.00 N ATOM 361 CA LEU A 26 -4.538 7.832 -2.304 1.00 0.00 C ATOM 362 C LEU A 26 -3.458 6.752 -2.367 1.00 0.00 C ATOM 363 O LEU A 26 -2.548 6.814 -3.195 1.00 0.00 O ATOM 364 CB LEU A 26 -5.471 7.688 -3.507 1.00 0.00 C ATOM 365 CG LEU A 26 -6.738 8.516 -3.279 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.538 8.595 -4.580 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.591 7.850 -2.194 1.00 0.00 C ATOM 0 H LEU A 26 -3.953 9.640 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.105 7.706 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.965 8.021 -4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.731 6.640 -3.654 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.464 9.522 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.440 9.185 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.931 9.067 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.814 7.590 -4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.494 8.438 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.865 6.844 -2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.021 7.793 -1.267 1.00 0.00 H new ATOM 379 N TYR A 27 -3.574 5.764 -1.488 1.00 0.00 N ATOM 380 CA TYR A 27 -2.615 4.664 -1.439 1.00 0.00 C ATOM 381 C TYR A 27 -3.306 3.340 -1.736 1.00 0.00 C ATOM 382 O TYR A 27 -4.505 3.193 -1.513 1.00 0.00 O ATOM 383 CB TYR A 27 -1.947 4.604 -0.070 1.00 0.00 C ATOM 384 CG TYR A 27 -0.705 5.460 -0.078 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.794 6.830 -0.341 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.542 4.877 0.181 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.363 7.616 -0.344 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.697 5.664 0.178 1.00 0.00 C ATOM 389 CZ TYR A 27 1.608 7.034 -0.086 1.00 0.00 C ATOM 390 OH TYR A 27 2.746 7.813 -0.090 1.00 0.00 O ATOM 0 H TYR A 27 -4.323 5.701 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.853 4.840 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.637 4.953 0.699 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.690 3.574 0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.755 7.281 -0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.611 3.818 0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.295 8.675 -0.546 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.658 5.214 0.380 1.00 0.00 H new ATOM 0 HH TYR A 27 3.526 7.254 0.108 1.00 0.00 H new ATOM 400 N ARG A 28 -2.545 2.380 -2.249 1.00 0.00 N ATOM 401 CA ARG A 28 -3.107 1.073 -2.578 1.00 0.00 C ATOM 402 C ARG A 28 -2.864 0.093 -1.440 1.00 0.00 C ATOM 403 O ARG A 28 -1.763 0.034 -0.895 1.00 0.00 O ATOM 404 CB ARG A 28 -2.466 0.533 -3.858 1.00 0.00 C ATOM 405 CG ARG A 28 -2.847 1.423 -5.039 1.00 0.00 C ATOM 406 CD ARG A 28 -2.162 0.914 -6.309 1.00 0.00 C ATOM 407 NE ARG A 28 -2.658 -0.415 -6.648 1.00 0.00 N ATOM 408 CZ ARG A 28 -3.740 -0.570 -7.404 1.00 0.00 C ATOM 409 NH1 ARG A 28 -4.377 0.474 -7.855 1.00 0.00 N ATOM 410 NH2 ARG A 28 -4.166 -1.770 -7.694 1.00 0.00 N ATOM 0 H ARG A 28 -1.549 2.478 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.180 1.187 -2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.382 0.502 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.797 -0.490 -4.039 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.929 1.423 -5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.550 2.453 -4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.350 1.602 -7.133 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.083 0.881 -6.161 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.167 -1.238 -6.299 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.045 1.411 -7.628 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.207 0.354 -8.435 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.668 -2.587 -7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.996 -1.890 -8.274 1.00 0.00 H new ATOM 424 N LEU A 29 -3.893 -0.670 -1.086 1.00 0.00 N ATOM 425 CA LEU A 29 -3.772 -1.643 -0.004 1.00 0.00 C ATOM 426 C LEU A 29 -3.644 -3.052 -0.558 1.00 0.00 C ATOM 427 O LEU A 29 -4.603 -3.603 -1.088 1.00 0.00 O ATOM 428 CB LEU A 29 -5.002 -1.565 0.905 1.00 0.00 C ATOM 429 CG LEU A 29 -4.897 -2.612 2.020 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.580 -2.423 2.768 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.059 -2.426 3.000 1.00 0.00 C ATOM 0 H LEU A 29 -4.812 -0.635 -1.527 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.875 -1.408 0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.082 -0.568 1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.907 -1.733 0.321 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.935 -3.611 1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.502 -3.166 3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.747 -2.544 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.548 -1.424 3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.988 -3.169 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.014 -1.427 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.004 -2.550 2.471 1.00 0.00 H new ATOM 443 N CYS A 30 -2.454 -3.634 -0.416 1.00 0.00 N ATOM 444 CA CYS A 30 -2.221 -4.988 -0.905 1.00 0.00 C ATOM 445 C CYS A 30 -1.924 -5.933 0.257 1.00 0.00 C ATOM 446 O CYS A 30 -1.286 -5.534 1.230 1.00 0.00 O ATOM 447 CB CYS A 30 -1.055 -4.995 -1.896 1.00 0.00 C ATOM 448 SG CYS A 30 0.443 -4.349 -1.122 1.00 0.00 S ATOM 0 H CYS A 30 -1.647 -3.195 0.028 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.122 -5.333 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.878 -6.011 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.309 -4.393 -2.768 1.00 0.00 H new ATOM 453 N CYS A 31 -2.385 -7.185 0.165 1.00 0.00 N ATOM 454 CA CYS A 31 -2.146 -8.133 1.230 1.00 0.00 C ATOM 455 C CYS A 31 -1.401 -9.352 0.695 1.00 0.00 C ATOM 456 O CYS A 31 -1.706 -9.845 -0.391 1.00 0.00 O ATOM 457 CB CYS A 31 -3.481 -8.569 1.828 1.00 0.00 C ATOM 458 SG CYS A 31 -4.462 -7.114 2.268 1.00 0.00 S ATOM 0 H CYS A 31 -2.915 -7.550 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.536 -7.659 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.027 -9.184 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.310 -9.184 2.711 1.00 0.00 H new ATOM 463 N ARG A 32 -0.420 -9.823 1.456 1.00 0.00 N ATOM 464 CA ARG A 32 0.369 -10.978 1.041 1.00 0.00 C ATOM 465 C ARG A 32 0.684 -11.872 2.234 1.00 0.00 C ATOM 466 O ARG A 32 1.345 -11.399 3.146 1.00 0.00 O ATOM 467 CB ARG A 32 1.666 -10.499 0.395 1.00 0.00 C ATOM 468 CG ARG A 32 2.518 -9.777 1.438 1.00 0.00 C ATOM 469 CD ARG A 32 3.395 -8.745 0.739 1.00 0.00 C ATOM 470 NE ARG A 32 4.257 -8.072 1.709 1.00 0.00 N ATOM 471 CZ ARG A 32 5.125 -7.137 1.333 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.222 -6.804 0.076 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.880 -6.551 2.223 1.00 0.00 N ATOM 474 OXT ARG A 32 0.257 -13.014 2.223 1.00 0.00 O ATOM 0 H ARG A 32 -0.153 -9.427 2.357 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.208 -11.558 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.215 -11.347 -0.015 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.445 -9.830 -0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.878 -9.290 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.138 -10.493 1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.004 -9.231 -0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.770 -8.013 0.228 1.00 0.00 H new ATOM 0 HE ARG A 32 4.191 -8.325 2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.632 -7.261 -0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.888 -6.087 -0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.804 -6.810 3.207 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.546 -5.834 1.935 1.00 0.00 H new TER 488 ARG A 32