USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 96 THR OG1 : rot 180:sc= -0.537 USER MOD Single : A 98 ASN : amide:sc= 0.127 X(o=0.13,f=0) USER MOD Single : A 99 SER OG : rot 180:sc= 0 USER MOD Single : A 101 LYS NZ :NH3+ 140:sc= -0.304 (180deg=-2.34!) USER MOD Single : A 113 SER OG : rot 39:sc= 0.207 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.229 -0.078 0.056 1.00 43.24 N ATOM 2 CA CYS A 93 2.025 -0.055 -1.165 1.00 65.05 C ATOM 3 C CYS A 93 1.206 -0.540 -2.358 1.00 43.22 C ATOM 4 O CYS A 93 1.079 0.159 -3.363 1.00 44.54 O ATOM 5 CB CYS A 93 3.273 -0.926 -1.002 1.00 0.50 C ATOM 6 SG CYS A 93 4.689 -0.394 -2.017 1.00 41.51 S ATOM 0 HA CYS A 93 2.330 0.975 -1.350 1.00 65.05 H new ATOM 0 HB2 CYS A 93 3.570 -0.924 0.047 1.00 0.50 H new ATOM 0 HB3 CYS A 93 3.021 -1.955 -1.260 1.00 0.50 H new ATOM 11 N VAL A 94 0.652 -1.742 -2.239 1.00 12.02 N ATOM 12 CA VAL A 94 -0.156 -2.320 -3.306 1.00 34.45 C ATOM 13 C VAL A 94 -1.611 -2.471 -2.873 1.00 65.41 C ATOM 14 O VAL A 94 -1.937 -2.322 -1.696 1.00 73.41 O ATOM 15 CB VAL A 94 0.385 -3.696 -3.737 1.00 20.43 C ATOM 16 CG1 VAL A 94 -0.366 -4.812 -3.027 1.00 20.45 C ATOM 17 CG2 VAL A 94 0.291 -3.856 -5.247 1.00 21.24 C ATOM 0 H VAL A 94 0.748 -2.335 -1.414 1.00 12.02 H new ATOM 0 HA VAL A 94 -0.101 -1.635 -4.152 1.00 34.45 H new ATOM 0 HB VAL A 94 1.435 -3.759 -3.452 1.00 20.43 H new ATOM 0 HG11 VAL A 94 0.030 -5.777 -3.344 1.00 20.45 H new ATOM 0 HG12 VAL A 94 -0.242 -4.706 -1.949 1.00 20.45 H new ATOM 0 HG13 VAL A 94 -1.425 -4.755 -3.278 1.00 20.45 H new ATOM 0 HG21 VAL A 94 0.678 -4.834 -5.534 1.00 21.24 H new ATOM 0 HG22 VAL A 94 -0.750 -3.772 -5.558 1.00 21.24 H new ATOM 0 HG23 VAL A 94 0.878 -3.077 -5.733 1.00 21.24 H new ATOM 27 N ALA A 95 -2.480 -2.769 -3.833 1.00 42.34 N ATOM 28 CA ALA A 95 -3.899 -2.943 -3.552 1.00 13.33 C ATOM 29 C ALA A 95 -4.138 -4.160 -2.664 1.00 42.51 C ATOM 30 O ALA A 95 -4.315 -4.032 -1.452 1.00 24.40 O ATOM 31 CB ALA A 95 -4.683 -3.072 -4.849 1.00 40.15 C ATOM 0 H ALA A 95 -2.226 -2.895 -4.813 1.00 42.34 H new ATOM 0 HA ALA A 95 -4.248 -2.060 -3.016 1.00 13.33 H new ATOM 0 HB1 ALA A 95 -5.741 -3.201 -4.623 1.00 40.15 H new ATOM 0 HB2 ALA A 95 -4.547 -2.171 -5.447 1.00 40.15 H new ATOM 0 HB3 ALA A 95 -4.323 -3.936 -5.407 1.00 40.15 H new ATOM 37 N THR A 96 -4.142 -5.340 -3.275 1.00 74.31 N ATOM 38 CA THR A 96 -4.361 -6.580 -2.541 1.00 31.03 C ATOM 39 C THR A 96 -4.321 -7.786 -3.473 1.00 3.43 C ATOM 40 O THR A 96 -5.076 -7.858 -4.443 1.00 4.24 O ATOM 41 CB THR A 96 -5.711 -6.563 -1.800 1.00 34.32 C ATOM 42 OG1 THR A 96 -6.524 -5.490 -2.287 1.00 54.11 O ATOM 43 CG2 THR A 96 -5.504 -6.409 -0.301 1.00 12.14 C ATOM 0 H THR A 96 -3.996 -5.463 -4.277 1.00 74.31 H new ATOM 0 HA THR A 96 -3.555 -6.662 -1.812 1.00 31.03 H new ATOM 0 HB THR A 96 -6.214 -7.512 -1.986 1.00 34.32 H new ATOM 0 HG1 THR A 96 -7.381 -5.487 -1.812 1.00 54.11 H new ATOM 0 HG21 THR A 96 -6.472 -6.400 0.201 1.00 12.14 H new ATOM 0 HG22 THR A 96 -4.910 -7.243 0.072 1.00 12.14 H new ATOM 0 HG23 THR A 96 -4.982 -5.473 -0.100 1.00 12.14 H new ATOM 51 N ARG A 97 -3.436 -8.731 -3.172 1.00 42.43 N ATOM 52 CA ARG A 97 -3.297 -9.933 -3.984 1.00 72.53 C ATOM 53 C ARG A 97 -3.185 -9.580 -5.464 1.00 63.25 C ATOM 54 O ARG A 97 -3.729 -10.275 -6.321 1.00 51.15 O ATOM 55 CB ARG A 97 -4.489 -10.866 -3.761 1.00 14.43 C ATOM 56 CG ARG A 97 -4.234 -12.298 -4.202 1.00 11.52 C ATOM 57 CD ARG A 97 -5.430 -12.874 -4.943 1.00 14.21 C ATOM 58 NE ARG A 97 -5.783 -12.078 -6.116 1.00 64.50 N ATOM 59 CZ ARG A 97 -6.753 -12.407 -6.962 1.00 44.42 C ATOM 60 NH1 ARG A 97 -7.464 -13.508 -6.766 1.00 25.41 N ATOM 61 NH2 ARG A 97 -7.014 -11.632 -8.007 1.00 44.51 N ATOM 0 H ARG A 97 -2.805 -8.687 -2.372 1.00 42.43 H new ATOM 0 HA ARG A 97 -2.383 -10.442 -3.679 1.00 72.53 H new ATOM 0 HB2 ARG A 97 -4.749 -10.862 -2.703 1.00 14.43 H new ATOM 0 HB3 ARG A 97 -5.351 -10.476 -4.303 1.00 14.43 H new ATOM 0 HG2 ARG A 97 -3.355 -12.330 -4.846 1.00 11.52 H new ATOM 0 HG3 ARG A 97 -4.013 -12.914 -3.331 1.00 11.52 H new ATOM 0 HD2 ARG A 97 -5.207 -13.895 -5.252 1.00 14.21 H new ATOM 0 HD3 ARG A 97 -6.285 -12.924 -4.268 1.00 14.21 H new ATOM 0 HE ARG A 97 -5.256 -11.223 -6.295 1.00 64.50 H new ATOM 0 HH11 ARG A 97 -7.267 -14.106 -5.963 1.00 25.41 H new ATOM 0 HH12 ARG A 97 -8.208 -13.757 -7.418 1.00 25.41 H new ATOM 0 HH21 ARG A 97 -6.470 -10.783 -8.161 1.00 44.51 H new ATOM 0 HH22 ARG A 97 -7.759 -11.885 -8.656 1.00 44.51 H new ATOM 75 N ASN A 98 -2.475 -8.495 -5.756 1.00 61.13 N ATOM 76 CA ASN A 98 -2.292 -8.049 -7.133 1.00 1.23 C ATOM 77 C ASN A 98 -0.817 -8.076 -7.522 1.00 1.23 C ATOM 78 O ASN A 98 -0.403 -8.863 -8.373 1.00 31.24 O ATOM 79 CB ASN A 98 -2.852 -6.636 -7.312 1.00 33.44 C ATOM 80 CG ASN A 98 -4.139 -6.622 -8.114 1.00 31.30 C ATOM 81 OD1 ASN A 98 -4.119 -6.484 -9.337 1.00 55.41 O ATOM 82 ND2 ASN A 98 -5.266 -6.766 -7.427 1.00 33.02 N ATOM 0 H ASN A 98 -2.017 -7.909 -5.058 1.00 61.13 H new ATOM 0 HA ASN A 98 -2.834 -8.733 -7.785 1.00 1.23 H new ATOM 0 HB2 ASN A 98 -3.032 -6.193 -6.333 1.00 33.44 H new ATOM 0 HB3 ASN A 98 -2.109 -6.014 -7.811 1.00 33.44 H new ATOM 0 HD21 ASN A 98 -6.163 -6.765 -7.913 1.00 33.02 H new ATOM 0 HD22 ASN A 98 -5.235 -6.878 -6.414 1.00 33.02 H new ATOM 89 N SER A 99 -0.029 -7.211 -6.892 1.00 45.50 N ATOM 90 CA SER A 99 1.400 -7.133 -7.174 1.00 50.42 C ATOM 91 C SER A 99 2.120 -6.312 -6.108 1.00 63.42 C ATOM 92 O SER A 99 2.531 -5.178 -6.353 1.00 43.25 O ATOM 93 CB SER A 99 1.636 -6.516 -8.554 1.00 52.22 C ATOM 94 OG SER A 99 3.014 -6.520 -8.886 1.00 75.10 O ATOM 0 H SER A 99 -0.356 -6.554 -6.183 1.00 45.50 H new ATOM 0 HA SER A 99 1.803 -8.146 -7.162 1.00 50.42 H new ATOM 0 HB2 SER A 99 1.076 -7.073 -9.305 1.00 52.22 H new ATOM 0 HB3 SER A 99 1.258 -5.494 -8.568 1.00 52.22 H new ATOM 0 HG SER A 99 3.138 -6.122 -9.773 1.00 75.10 H new ATOM 100 N CYS A 100 2.270 -6.895 -4.923 1.00 54.23 N ATOM 101 CA CYS A 100 2.939 -6.220 -3.818 1.00 23.10 C ATOM 102 C CYS A 100 4.048 -5.305 -4.331 1.00 20.44 C ATOM 103 O CYS A 100 4.145 -4.145 -3.932 1.00 10.41 O ATOM 104 CB CYS A 100 3.520 -7.246 -2.843 1.00 72.40 C ATOM 105 SG CYS A 100 2.512 -7.505 -1.348 1.00 13.42 S ATOM 0 H CYS A 100 1.937 -7.834 -4.704 1.00 54.23 H new ATOM 0 HA CYS A 100 2.201 -5.611 -3.297 1.00 23.10 H new ATOM 0 HB2 CYS A 100 3.635 -8.199 -3.360 1.00 72.40 H new ATOM 0 HB3 CYS A 100 4.517 -6.923 -2.544 1.00 72.40 H new ATOM 110 N LYS A 101 4.883 -5.837 -5.217 1.00 52.45 N ATOM 111 CA LYS A 101 5.984 -5.070 -5.787 1.00 42.31 C ATOM 112 C LYS A 101 6.123 -5.344 -7.281 1.00 62.51 C ATOM 113 O LYS A 101 5.818 -6.434 -7.767 1.00 44.23 O ATOM 114 CB LYS A 101 7.293 -5.410 -5.071 1.00 44.43 C ATOM 115 CG LYS A 101 7.887 -6.744 -5.490 1.00 13.23 C ATOM 116 CD LYS A 101 9.059 -6.560 -6.438 1.00 43.33 C ATOM 117 CE LYS A 101 10.238 -5.894 -5.745 1.00 22.32 C ATOM 118 NZ LYS A 101 10.605 -6.592 -4.482 1.00 34.35 N ATOM 0 H LYS A 101 4.818 -6.797 -5.556 1.00 52.45 H new ATOM 0 HA LYS A 101 5.766 -4.011 -5.649 1.00 42.31 H new ATOM 0 HB2 LYS A 101 8.019 -4.621 -5.266 1.00 44.43 H new ATOM 0 HB3 LYS A 101 7.116 -5.422 -3.995 1.00 44.43 H new ATOM 0 HG2 LYS A 101 8.215 -7.291 -4.606 1.00 13.23 H new ATOM 0 HG3 LYS A 101 7.120 -7.349 -5.972 1.00 13.23 H new ATOM 0 HD2 LYS A 101 9.367 -7.529 -6.830 1.00 43.33 H new ATOM 0 HD3 LYS A 101 8.748 -5.956 -7.290 1.00 43.33 H new ATOM 0 HE2 LYS A 101 11.096 -5.884 -6.417 1.00 22.32 H new ATOM 0 HE3 LYS A 101 9.992 -4.855 -5.527 1.00 22.32 H new ATOM 0 HZ1 LYS A 101 11.641 -6.629 -4.394 1.00 34.35 H new ATOM 0 HZ2 LYS A 101 10.207 -6.075 -3.672 1.00 34.35 H new ATOM 0 HZ3 LYS A 101 10.224 -7.559 -4.497 1.00 34.35 H new ATOM 132 N PRO A 102 6.595 -4.335 -8.028 1.00 25.41 N ATOM 133 CA PRO A 102 6.787 -4.446 -9.477 1.00 5.50 C ATOM 134 C PRO A 102 7.935 -5.381 -9.840 1.00 63.32 C ATOM 135 O PRO A 102 8.963 -4.946 -10.358 1.00 61.15 O ATOM 136 CB PRO A 102 7.112 -3.011 -9.902 1.00 20.22 C ATOM 137 CG PRO A 102 7.684 -2.375 -8.682 1.00 72.11 C ATOM 138 CD PRO A 102 6.979 -3.009 -7.515 1.00 70.40 C ATOM 0 HA PRO A 102 5.912 -4.865 -9.973 1.00 5.50 H new ATOM 0 HB2 PRO A 102 7.823 -2.994 -10.728 1.00 20.22 H new ATOM 0 HB3 PRO A 102 6.218 -2.486 -10.240 1.00 20.22 H new ATOM 0 HG2 PRO A 102 8.760 -2.540 -8.624 1.00 72.11 H new ATOM 0 HG3 PRO A 102 7.527 -1.296 -8.694 1.00 72.11 H new ATOM 0 HD2 PRO A 102 7.632 -3.088 -6.646 1.00 70.40 H new ATOM 0 HD3 PRO A 102 6.108 -2.429 -7.208 1.00 70.40 H new ATOM 146 N ALA A 103 7.753 -6.669 -9.565 1.00 52.32 N ATOM 147 CA ALA A 103 8.772 -7.666 -9.866 1.00 24.04 C ATOM 148 C ALA A 103 8.482 -8.981 -9.149 1.00 44.43 C ATOM 149 O ALA A 103 8.904 -10.047 -9.595 1.00 70.30 O ATOM 150 CB ALA A 103 10.149 -7.146 -9.481 1.00 4.44 C ATOM 0 H ALA A 103 6.909 -7.046 -9.134 1.00 52.32 H new ATOM 0 HA ALA A 103 8.754 -7.855 -10.939 1.00 24.04 H new ATOM 0 HB1 ALA A 103 10.901 -7.901 -9.711 1.00 4.44 H new ATOM 0 HB2 ALA A 103 10.364 -6.237 -10.042 1.00 4.44 H new ATOM 0 HB3 ALA A 103 10.170 -6.927 -8.413 1.00 4.44 H new ATOM 156 N ALA A 104 7.761 -8.896 -8.037 1.00 33.14 N ATOM 157 CA ALA A 104 7.413 -10.079 -7.259 1.00 65.45 C ATOM 158 C ALA A 104 6.392 -9.745 -6.177 1.00 62.55 C ATOM 159 O ALA A 104 5.547 -8.869 -6.357 1.00 63.05 O ATOM 160 CB ALA A 104 8.662 -10.689 -6.639 1.00 42.34 C ATOM 0 H ALA A 104 7.406 -8.020 -7.654 1.00 33.14 H new ATOM 0 HA ALA A 104 6.962 -10.807 -7.934 1.00 65.45 H new ATOM 0 HB1 ALA A 104 8.387 -11.571 -6.061 1.00 42.34 H new ATOM 0 HB2 ALA A 104 9.358 -10.974 -7.428 1.00 42.34 H new ATOM 0 HB3 ALA A 104 9.136 -9.959 -5.983 1.00 42.34 H new ATOM 166 N ALA A 105 6.476 -10.450 -5.054 1.00 35.31 N ATOM 167 CA ALA A 105 5.559 -10.227 -3.942 1.00 62.35 C ATOM 168 C ALA A 105 6.301 -9.712 -2.714 1.00 23.41 C ATOM 169 O ALA A 105 6.779 -10.495 -1.893 1.00 4.41 O ATOM 170 CB ALA A 105 4.810 -11.510 -3.610 1.00 45.43 C ATOM 0 H ALA A 105 7.169 -11.180 -4.890 1.00 35.31 H new ATOM 0 HA ALA A 105 4.839 -9.467 -4.244 1.00 62.35 H new ATOM 0 HB1 ALA A 105 4.129 -11.329 -2.778 1.00 45.43 H new ATOM 0 HB2 ALA A 105 4.241 -11.835 -4.481 1.00 45.43 H new ATOM 0 HB3 ALA A 105 5.523 -12.286 -3.333 1.00 45.43 H new ATOM 176 N ALA A 106 6.394 -8.392 -2.595 1.00 24.13 N ATOM 177 CA ALA A 106 7.077 -7.773 -1.465 1.00 64.25 C ATOM 178 C ALA A 106 6.491 -6.400 -1.154 1.00 72.45 C ATOM 179 O ALA A 106 7.048 -5.373 -1.543 1.00 23.34 O ATOM 180 CB ALA A 106 8.568 -7.661 -1.748 1.00 2.34 C ATOM 0 H ALA A 106 6.005 -7.730 -3.267 1.00 24.13 H new ATOM 0 HA ALA A 106 6.930 -8.408 -0.591 1.00 64.25 H new ATOM 0 HB1 ALA A 106 9.066 -7.197 -0.897 1.00 2.34 H new ATOM 0 HB2 ALA A 106 8.983 -8.655 -1.913 1.00 2.34 H new ATOM 0 HB3 ALA A 106 8.725 -7.050 -2.637 1.00 2.34 H new ATOM 186 N CYS A 107 5.363 -6.389 -0.453 1.00 35.43 N ATOM 187 CA CYS A 107 4.699 -5.143 -0.090 1.00 50.12 C ATOM 188 C CYS A 107 5.656 -4.213 0.650 1.00 13.31 C ATOM 189 O CYS A 107 6.731 -4.627 1.084 1.00 31.33 O ATOM 190 CB CYS A 107 3.473 -5.428 0.779 1.00 55.30 C ATOM 191 SG CYS A 107 2.184 -6.411 -0.053 1.00 12.43 S ATOM 0 H CYS A 107 4.889 -7.230 -0.124 1.00 35.43 H new ATOM 0 HA CYS A 107 4.378 -4.650 -1.008 1.00 50.12 H new ATOM 0 HB2 CYS A 107 3.793 -5.955 1.678 1.00 55.30 H new ATOM 0 HB3 CYS A 107 3.041 -4.481 1.101 1.00 55.30 H new ATOM 196 N CYS A 108 5.257 -2.953 0.791 1.00 51.15 N ATOM 197 CA CYS A 108 6.077 -1.963 1.478 1.00 42.35 C ATOM 198 C CYS A 108 5.301 -1.310 2.618 1.00 23.52 C ATOM 199 O CYS A 108 5.891 -0.785 3.563 1.00 75.11 O ATOM 200 CB CYS A 108 6.554 -0.893 0.493 1.00 13.11 C ATOM 201 SG CYS A 108 6.391 -1.368 -1.258 1.00 30.41 S ATOM 0 H CYS A 108 4.370 -2.594 0.438 1.00 51.15 H new ATOM 0 HA CYS A 108 6.944 -2.474 1.898 1.00 42.35 H new ATOM 0 HB2 CYS A 108 5.987 0.022 0.664 1.00 13.11 H new ATOM 0 HB3 CYS A 108 7.599 -0.664 0.700 1.00 13.11 H new ATOM 206 N ASP A 109 3.977 -1.349 2.523 1.00 51.31 N ATOM 207 CA ASP A 109 3.119 -0.763 3.547 1.00 44.12 C ATOM 208 C ASP A 109 3.549 -1.215 4.939 1.00 11.10 C ATOM 209 O ASP A 109 3.690 -2.406 5.216 1.00 71.33 O ATOM 210 CB ASP A 109 1.659 -1.147 3.300 1.00 5.52 C ATOM 211 CG ASP A 109 0.711 0.016 3.517 1.00 51.24 C ATOM 212 OD1 ASP A 109 0.278 0.221 4.670 1.00 40.54 O ATOM 213 OD2 ASP A 109 0.401 0.720 2.533 1.00 53.34 O ATOM 0 H ASP A 109 3.474 -1.780 1.748 1.00 51.31 H new ATOM 0 HA ASP A 109 3.215 0.321 3.491 1.00 44.12 H new ATOM 0 HB2 ASP A 109 1.551 -1.515 2.280 1.00 5.52 H new ATOM 0 HB3 ASP A 109 1.384 -1.966 3.965 1.00 5.52 H new ATOM 218 N PRO A 110 3.763 -0.242 5.837 1.00 23.34 N ATOM 219 CA PRO A 110 4.180 -0.516 7.216 1.00 45.22 C ATOM 220 C PRO A 110 3.073 -1.166 8.038 1.00 24.14 C ATOM 221 O PRO A 110 3.309 -2.139 8.754 1.00 73.55 O ATOM 222 CB PRO A 110 4.512 0.873 7.768 1.00 31.22 C ATOM 223 CG PRO A 110 3.696 1.811 6.948 1.00 41.41 C ATOM 224 CD PRO A 110 3.614 1.199 5.577 1.00 44.32 C ATOM 0 HA PRO A 110 5.014 -1.217 7.259 1.00 45.22 H new ATOM 0 HB2 PRO A 110 4.260 0.949 8.826 1.00 31.22 H new ATOM 0 HB3 PRO A 110 5.576 1.091 7.678 1.00 31.22 H new ATOM 0 HG2 PRO A 110 2.703 1.941 7.377 1.00 41.41 H new ATOM 0 HG3 PRO A 110 4.158 2.797 6.908 1.00 41.41 H new ATOM 0 HD2 PRO A 110 2.664 1.424 5.093 1.00 44.32 H new ATOM 0 HD3 PRO A 110 4.401 1.573 4.922 1.00 44.32 H new ATOM 232 N ALA A 111 1.866 -0.622 7.931 1.00 14.14 N ATOM 233 CA ALA A 111 0.722 -1.151 8.664 1.00 73.14 C ATOM 234 C ALA A 111 0.290 -2.503 8.105 1.00 1.21 C ATOM 235 O ALA A 111 -0.217 -3.354 8.836 1.00 44.43 O ATOM 236 CB ALA A 111 -0.436 -0.165 8.618 1.00 11.02 C ATOM 0 H ALA A 111 1.654 0.185 7.344 1.00 14.14 H new ATOM 0 HA ALA A 111 1.022 -1.295 9.702 1.00 73.14 H new ATOM 0 HB1 ALA A 111 -1.283 -0.573 9.169 1.00 11.02 H new ATOM 0 HB2 ALA A 111 -0.129 0.778 9.070 1.00 11.02 H new ATOM 0 HB3 ALA A 111 -0.726 0.007 7.582 1.00 11.02 H new ATOM 242 N ALA A 112 0.493 -2.693 6.806 1.00 65.23 N ATOM 243 CA ALA A 112 0.126 -3.942 6.150 1.00 63.11 C ATOM 244 C ALA A 112 1.304 -4.910 6.114 1.00 30.21 C ATOM 245 O ALA A 112 2.411 -4.572 6.532 1.00 1.42 O ATOM 246 CB ALA A 112 -0.379 -3.670 4.741 1.00 44.33 C ATOM 0 H ALA A 112 0.910 -1.998 6.187 1.00 65.23 H new ATOM 0 HA ALA A 112 -0.674 -4.405 6.728 1.00 63.11 H new ATOM 0 HB1 ALA A 112 -0.649 -4.612 4.263 1.00 44.33 H new ATOM 0 HB2 ALA A 112 -1.254 -3.022 4.787 1.00 44.33 H new ATOM 0 HB3 ALA A 112 0.404 -3.181 4.162 1.00 44.33 H new ATOM 252 N SER A 113 1.058 -6.116 5.613 1.00 74.33 N ATOM 253 CA SER A 113 2.097 -7.135 5.527 1.00 61.33 C ATOM 254 C SER A 113 1.631 -8.317 4.682 1.00 51.14 C ATOM 255 O SER A 113 0.688 -9.021 5.044 1.00 20.12 O ATOM 256 CB SER A 113 2.486 -7.616 6.926 1.00 62.41 C ATOM 257 OG SER A 113 1.340 -7.961 7.684 1.00 74.22 O ATOM 0 H SER A 113 0.148 -6.411 5.260 1.00 74.33 H new ATOM 0 HA SER A 113 2.969 -6.690 5.048 1.00 61.33 H new ATOM 0 HB2 SER A 113 3.147 -8.479 6.846 1.00 62.41 H new ATOM 0 HB3 SER A 113 3.044 -6.834 7.441 1.00 62.41 H new ATOM 0 HG SER A 113 0.686 -8.404 7.104 1.00 74.22 H new ATOM 263 N CYS A 114 2.298 -8.528 3.552 1.00 24.32 N ATOM 264 CA CYS A 114 1.954 -9.623 2.653 1.00 23.34 C ATOM 265 C CYS A 114 2.064 -10.968 3.367 1.00 3.30 C ATOM 266 O CYS A 114 2.271 -11.024 4.580 1.00 52.15 O ATOM 267 CB CYS A 114 2.867 -9.609 1.426 1.00 71.14 C ATOM 268 SG CYS A 114 2.645 -8.155 0.351 1.00 1.11 S ATOM 0 H CYS A 114 3.080 -7.954 3.237 1.00 24.32 H new ATOM 0 HA CYS A 114 0.922 -9.485 2.331 1.00 23.34 H new ATOM 0 HB2 CYS A 114 3.905 -9.647 1.758 1.00 71.14 H new ATOM 0 HB3 CYS A 114 2.686 -10.511 0.841 1.00 71.14 H new ATOM 273 N TYR A 115 1.925 -12.048 2.606 1.00 1.24 N ATOM 274 CA TYR A 115 2.007 -13.392 3.165 1.00 15.14 C ATOM 275 C TYR A 115 2.914 -14.280 2.319 1.00 11.24 C ATOM 276 O TYR A 115 2.624 -14.553 1.154 1.00 2.11 O ATOM 277 CB TYR A 115 0.612 -14.013 3.261 1.00 52.33 C ATOM 278 CG TYR A 115 0.617 -15.440 3.759 1.00 61.34 C ATOM 279 CD1 TYR A 115 0.855 -16.499 2.891 1.00 54.13 C ATOM 280 CD2 TYR A 115 0.386 -15.730 5.098 1.00 74.53 C ATOM 281 CE1 TYR A 115 0.860 -17.805 3.341 1.00 15.33 C ATOM 282 CE2 TYR A 115 0.390 -17.033 5.557 1.00 21.24 C ATOM 283 CZ TYR A 115 0.627 -18.067 4.675 1.00 1.24 C ATOM 284 OH TYR A 115 0.633 -19.366 5.128 1.00 34.14 O ATOM 0 H TYR A 115 1.755 -12.019 1.601 1.00 1.24 H new ATOM 0 HA TYR A 115 2.434 -13.316 4.165 1.00 15.14 H new ATOM 0 HB2 TYR A 115 -0.001 -13.407 3.928 1.00 52.33 H new ATOM 0 HB3 TYR A 115 0.141 -13.982 2.278 1.00 52.33 H new ATOM 0 HD1 TYR A 115 1.039 -16.297 1.846 1.00 54.13 H new ATOM 0 HD2 TYR A 115 0.200 -14.923 5.792 1.00 74.53 H new ATOM 0 HE1 TYR A 115 1.045 -18.616 2.652 1.00 15.33 H new ATOM 0 HE2 TYR A 115 0.208 -17.241 6.601 1.00 21.24 H new ATOM 0 HH TYR A 115 0.453 -19.377 6.091 1.00 34.14 H new ATOM 294 N CYS A 116 4.014 -14.728 2.915 1.00 71.42 N ATOM 295 CA CYS A 116 4.965 -15.586 2.219 1.00 45.23 C ATOM 296 C CYS A 116 4.392 -16.986 2.020 1.00 52.24 C ATOM 297 O CYS A 116 4.061 -17.675 2.984 1.00 22.24 O ATOM 298 CB CYS A 116 6.278 -15.667 3.001 1.00 72.01 C ATOM 299 SG CYS A 116 7.014 -14.046 3.389 1.00 34.31 S ATOM 0 H CYS A 116 4.269 -14.511 3.879 1.00 71.42 H new ATOM 0 HA CYS A 116 5.159 -15.150 1.239 1.00 45.23 H new ATOM 0 HB2 CYS A 116 6.101 -16.206 3.932 1.00 72.01 H new ATOM 0 HB3 CYS A 116 6.996 -16.252 2.425 1.00 72.01 H new ATOM 304 N ARG A 117 4.277 -17.399 0.762 1.00 40.34 N ATOM 305 CA ARG A 117 3.743 -18.715 0.435 1.00 32.45 C ATOM 306 C ARG A 117 4.860 -19.666 0.015 1.00 35.52 C ATOM 307 O ARG A 117 4.777 -20.875 0.237 1.00 54.31 O ATOM 308 CB ARG A 117 2.704 -18.605 -0.683 1.00 24.45 C ATOM 309 CG ARG A 117 2.645 -17.229 -1.326 1.00 25.53 C ATOM 310 CD ARG A 117 3.757 -17.044 -2.347 1.00 53.01 C ATOM 311 NE ARG A 117 3.348 -17.467 -3.684 1.00 15.41 N ATOM 312 CZ ARG A 117 2.440 -16.825 -4.412 1.00 20.33 C ATOM 313 NH1 ARG A 117 1.851 -15.738 -3.935 1.00 14.24 N ATOM 314 NH2 ARG A 117 2.121 -17.272 -5.620 1.00 12.51 N ATOM 0 H ARG A 117 4.547 -16.841 -0.048 1.00 40.34 H new ATOM 0 HA ARG A 117 3.264 -19.117 1.328 1.00 32.45 H new ATOM 0 HB2 ARG A 117 2.928 -19.346 -1.450 1.00 24.45 H new ATOM 0 HB3 ARG A 117 1.722 -18.851 -0.280 1.00 24.45 H new ATOM 0 HG2 ARG A 117 1.678 -17.094 -1.811 1.00 25.53 H new ATOM 0 HG3 ARG A 117 2.725 -16.462 -0.556 1.00 25.53 H new ATOM 0 HD2 ARG A 117 4.054 -15.996 -2.373 1.00 53.01 H new ATOM 0 HD3 ARG A 117 4.632 -17.616 -2.038 1.00 53.01 H new ATOM 0 HE ARG A 117 3.783 -18.300 -4.080 1.00 15.41 H new ATOM 0 HH11 ARG A 117 2.094 -15.392 -3.007 1.00 14.24 H new ATOM 0 HH12 ARG A 117 1.155 -15.247 -4.496 1.00 14.24 H new ATOM 0 HH21 ARG A 117 2.573 -18.108 -5.990 1.00 12.51 H new ATOM 0 HH22 ARG A 117 1.424 -16.779 -6.179 1.00 12.51 H new ATOM 328 N PHE A 118 5.903 -19.113 -0.593 1.00 43.02 N ATOM 329 CA PHE A 118 7.036 -19.912 -1.046 1.00 42.32 C ATOM 330 C PHE A 118 6.783 -20.472 -2.443 1.00 32.24 C ATOM 331 O PHE A 118 7.704 -20.601 -3.249 1.00 4.02 O ATOM 332 CB PHE A 118 7.305 -21.056 -0.066 1.00 41.43 C ATOM 333 CG PHE A 118 8.751 -21.457 0.004 1.00 32.13 C ATOM 334 CD1 PHE A 118 9.657 -20.707 0.737 1.00 33.31 C ATOM 335 CD2 PHE A 118 9.204 -22.585 -0.662 1.00 13.54 C ATOM 336 CE1 PHE A 118 10.988 -21.074 0.803 1.00 75.21 C ATOM 337 CE2 PHE A 118 10.533 -22.957 -0.599 1.00 44.41 C ATOM 338 CZ PHE A 118 11.426 -22.201 0.135 1.00 2.21 C ATOM 0 H PHE A 118 5.988 -18.115 -0.784 1.00 43.02 H new ATOM 0 HA PHE A 118 7.912 -19.265 -1.087 1.00 42.32 H new ATOM 0 HB2 PHE A 118 6.970 -20.759 0.928 1.00 41.43 H new ATOM 0 HB3 PHE A 118 6.710 -21.921 -0.358 1.00 41.43 H new ATOM 0 HD1 PHE A 118 9.319 -19.826 1.263 1.00 33.31 H new ATOM 0 HD2 PHE A 118 8.510 -23.180 -1.237 1.00 13.54 H new ATOM 0 HE1 PHE A 118 11.685 -20.480 1.376 1.00 75.21 H new ATOM 0 HE2 PHE A 118 10.873 -23.838 -1.123 1.00 44.41 H new ATOM 0 HZ PHE A 118 12.465 -22.491 0.187 1.00 2.21 H new ATOM 348 N PHE A 119 5.527 -20.804 -2.721 1.00 73.53 N ATOM 349 CA PHE A 119 5.151 -21.353 -4.019 1.00 51.22 C ATOM 350 C PHE A 119 5.812 -20.572 -5.151 1.00 71.24 C ATOM 351 O PHE A 119 6.229 -21.149 -6.156 1.00 40.41 O ATOM 352 CB PHE A 119 3.630 -21.327 -4.187 1.00 2.24 C ATOM 353 CG PHE A 119 3.097 -22.472 -4.999 1.00 71.01 C ATOM 354 CD1 PHE A 119 3.119 -22.426 -6.384 1.00 14.42 C ATOM 355 CD2 PHE A 119 2.575 -23.595 -4.378 1.00 75.14 C ATOM 356 CE1 PHE A 119 2.628 -23.478 -7.134 1.00 12.34 C ATOM 357 CE2 PHE A 119 2.083 -24.651 -5.123 1.00 54.41 C ATOM 358 CZ PHE A 119 2.110 -24.592 -6.503 1.00 23.04 C ATOM 0 H PHE A 119 4.752 -20.703 -2.065 1.00 73.53 H new ATOM 0 HA PHE A 119 5.497 -22.386 -4.063 1.00 51.22 H new ATOM 0 HB2 PHE A 119 3.163 -21.342 -3.202 1.00 2.24 H new ATOM 0 HB3 PHE A 119 3.341 -20.390 -4.662 1.00 2.24 H new ATOM 0 HD1 PHE A 119 3.524 -21.558 -6.883 1.00 14.42 H new ATOM 0 HD2 PHE A 119 2.552 -23.646 -3.299 1.00 75.14 H new ATOM 0 HE1 PHE A 119 2.649 -23.429 -8.213 1.00 12.34 H new ATOM 0 HE2 PHE A 119 1.678 -25.521 -4.627 1.00 54.41 H new ATOM 0 HZ PHE A 119 1.727 -25.415 -7.087 1.00 23.04 H new ATOM 368 N ARG A 120 5.903 -19.257 -4.981 1.00 61.30 N ATOM 369 CA ARG A 120 6.511 -18.397 -5.988 1.00 43.35 C ATOM 370 C ARG A 120 7.784 -17.747 -5.452 1.00 74.23 C ATOM 371 O ARG A 120 8.502 -17.067 -6.185 1.00 71.43 O ATOM 372 CB ARG A 120 5.522 -17.317 -6.432 1.00 4.13 C ATOM 373 CG ARG A 120 5.538 -16.078 -5.551 1.00 62.20 C ATOM 374 CD ARG A 120 6.388 -14.973 -6.159 1.00 74.10 C ATOM 375 NE ARG A 120 5.655 -13.714 -6.264 1.00 75.32 N ATOM 376 CZ ARG A 120 4.638 -13.523 -7.098 1.00 30.34 C ATOM 377 NH1 ARG A 120 4.236 -14.504 -7.894 1.00 31.11 N ATOM 378 NH2 ARG A 120 4.021 -12.349 -7.135 1.00 60.13 N ATOM 0 H ARG A 120 5.563 -18.764 -4.155 1.00 61.30 H new ATOM 0 HA ARG A 120 6.773 -19.015 -6.847 1.00 43.35 H new ATOM 0 HB2 ARG A 120 5.750 -17.026 -7.457 1.00 4.13 H new ATOM 0 HB3 ARG A 120 4.516 -17.737 -6.436 1.00 4.13 H new ATOM 0 HG2 ARG A 120 4.519 -15.718 -5.409 1.00 62.20 H new ATOM 0 HG3 ARG A 120 5.925 -16.336 -4.565 1.00 62.20 H new ATOM 0 HD2 ARG A 120 7.279 -14.824 -5.549 1.00 74.10 H new ATOM 0 HD3 ARG A 120 6.727 -15.279 -7.149 1.00 74.10 H new ATOM 0 HE ARG A 120 5.939 -12.939 -5.665 1.00 75.32 H new ATOM 0 HH11 ARG A 120 4.707 -15.408 -7.867 1.00 31.11 H new ATOM 0 HH12 ARG A 120 3.455 -14.355 -8.533 1.00 31.11 H new ATOM 0 HH21 ARG A 120 4.327 -11.592 -6.523 1.00 60.13 H new ATOM 0 HH22 ARG A 120 3.241 -12.203 -7.775 1.00 60.13 H new ATOM 392 N SER A 121 8.056 -17.961 -4.169 1.00 34.21 N ATOM 393 CA SER A 121 9.239 -17.393 -3.533 1.00 74.22 C ATOM 394 C SER A 121 9.038 -15.910 -3.238 1.00 55.11 C ATOM 395 O SER A 121 9.827 -15.068 -3.665 1.00 61.33 O ATOM 396 CB SER A 121 10.466 -17.585 -4.427 1.00 35.33 C ATOM 397 OG SER A 121 11.648 -17.692 -3.653 1.00 41.02 O ATOM 0 H SER A 121 7.473 -18.524 -3.549 1.00 34.21 H new ATOM 0 HA SER A 121 9.400 -17.915 -2.590 1.00 74.22 H new ATOM 0 HB2 SER A 121 10.342 -18.482 -5.033 1.00 35.33 H new ATOM 0 HB3 SER A 121 10.553 -16.745 -5.116 1.00 35.33 H new ATOM 0 HG SER A 121 12.418 -17.816 -4.247 1.00 41.02 H new ATOM 403 N ALA A 122 7.974 -15.598 -2.504 1.00 43.02 N ATOM 404 CA ALA A 122 7.669 -14.217 -2.150 1.00 23.55 C ATOM 405 C ALA A 122 6.435 -14.140 -1.258 1.00 11.34 C ATOM 406 O ALA A 122 5.838 -15.161 -0.916 1.00 55.04 O ATOM 407 CB ALA A 122 7.469 -13.382 -3.405 1.00 40.12 C ATOM 0 H ALA A 122 7.310 -16.283 -2.143 1.00 43.02 H new ATOM 0 HA ALA A 122 8.515 -13.815 -1.592 1.00 23.55 H new ATOM 0 HB1 ALA A 122 7.242 -12.353 -3.125 1.00 40.12 H new ATOM 0 HB2 ALA A 122 8.379 -13.403 -4.005 1.00 40.12 H new ATOM 0 HB3 ALA A 122 6.642 -13.791 -3.986 1.00 40.12 H new ATOM 413 N CYS A 123 6.058 -12.922 -0.882 1.00 73.11 N ATOM 414 CA CYS A 123 4.895 -12.710 -0.029 1.00 20.44 C ATOM 415 C CYS A 123 3.873 -11.810 -0.716 1.00 15.13 C ATOM 416 O CYS A 123 4.131 -10.631 -0.957 1.00 2.50 O ATOM 417 CB CYS A 123 5.321 -12.093 1.305 1.00 53.53 C ATOM 418 SG CYS A 123 6.862 -12.784 1.986 1.00 45.41 S ATOM 0 H CYS A 123 6.542 -12.067 -1.155 1.00 73.11 H new ATOM 0 HA CYS A 123 4.431 -13.678 0.158 1.00 20.44 H new ATOM 0 HB2 CYS A 123 5.445 -11.018 1.173 1.00 53.53 H new ATOM 0 HB3 CYS A 123 4.520 -12.235 2.031 1.00 53.53 H new ATOM 423 N TYR A 124 2.711 -12.374 -1.028 1.00 1.13 N ATOM 424 CA TYR A 124 1.650 -11.623 -1.689 1.00 21.42 C ATOM 425 C TYR A 124 0.776 -10.902 -0.668 1.00 12.31 C ATOM 426 O TYR A 124 0.550 -11.399 0.436 1.00 43.50 O ATOM 427 CB TYR A 124 0.791 -12.558 -2.542 1.00 62.13 C ATOM 428 CG TYR A 124 -0.076 -13.493 -1.730 1.00 74.15 C ATOM 429 CD1 TYR A 124 0.459 -14.630 -1.138 1.00 22.21 C ATOM 430 CD2 TYR A 124 -1.431 -13.240 -1.557 1.00 34.43 C ATOM 431 CE1 TYR A 124 -0.330 -15.488 -0.396 1.00 3.12 C ATOM 432 CE2 TYR A 124 -2.227 -14.092 -0.815 1.00 54.41 C ATOM 433 CZ TYR A 124 -1.672 -15.214 -0.237 1.00 31.01 C ATOM 434 OH TYR A 124 -2.462 -16.065 0.501 1.00 31.24 O ATOM 0 H TYR A 124 2.480 -13.348 -0.834 1.00 1.13 H new ATOM 0 HA TYR A 124 2.115 -10.877 -2.334 1.00 21.42 H new ATOM 0 HB2 TYR A 124 0.154 -11.959 -3.193 1.00 62.13 H new ATOM 0 HB3 TYR A 124 1.442 -13.148 -3.187 1.00 62.13 H new ATOM 0 HD1 TYR A 124 1.510 -14.847 -1.260 1.00 22.21 H new ATOM 0 HD2 TYR A 124 -1.870 -12.363 -2.010 1.00 34.43 H new ATOM 0 HE1 TYR A 124 0.102 -16.368 0.057 1.00 3.12 H new ATOM 0 HE2 TYR A 124 -3.278 -13.880 -0.689 1.00 54.41 H new ATOM 0 HH TYR A 124 -3.382 -15.727 0.516 1.00 31.24 H new ATOM 444 N CYS A 125 0.285 -9.726 -1.045 1.00 41.22 N ATOM 445 CA CYS A 125 -0.565 -8.933 -0.165 1.00 20.40 C ATOM 446 C CYS A 125 -1.917 -9.610 0.039 1.00 75.02 C ATOM 447 O CYS A 125 -2.906 -9.250 -0.601 1.00 63.32 O ATOM 448 CB CYS A 125 -0.766 -7.531 -0.742 1.00 42.13 C ATOM 449 SG CYS A 125 0.326 -6.265 -0.018 1.00 33.24 S ATOM 0 H CYS A 125 0.462 -9.301 -1.955 1.00 41.22 H new ATOM 0 HA CYS A 125 -0.069 -8.852 0.802 1.00 20.40 H new ATOM 0 HB2 CYS A 125 -0.600 -7.566 -1.819 1.00 42.13 H new ATOM 0 HB3 CYS A 125 -1.803 -7.232 -0.589 1.00 42.13 H new ATOM 454 N ARG A 126 -1.953 -10.591 0.934 1.00 30.25 N ATOM 455 CA ARG A 126 -3.183 -11.319 1.222 1.00 12.22 C ATOM 456 C ARG A 126 -4.324 -10.355 1.535 1.00 32.24 C ATOM 457 O ARG A 126 -5.491 -10.656 1.284 1.00 44.04 O ATOM 458 CB ARG A 126 -2.972 -12.275 2.397 1.00 32.42 C ATOM 459 CG ARG A 126 -2.175 -11.669 3.541 1.00 53.03 C ATOM 460 CD ARG A 126 -2.513 -12.331 4.867 1.00 2.05 C ATOM 461 NE ARG A 126 -1.346 -12.436 5.739 1.00 22.31 N ATOM 462 CZ ARG A 126 -0.898 -11.438 6.492 1.00 53.50 C ATOM 463 NH1 ARG A 126 -1.517 -10.265 6.480 1.00 33.11 N ATOM 464 NH2 ARG A 126 0.170 -11.611 7.259 1.00 3.33 N ATOM 0 H ARG A 126 -1.144 -10.900 1.473 1.00 30.25 H new ATOM 0 HA ARG A 126 -3.450 -11.896 0.337 1.00 12.22 H new ATOM 0 HB2 ARG A 126 -3.944 -12.595 2.772 1.00 32.42 H new ATOM 0 HB3 ARG A 126 -2.458 -13.168 2.040 1.00 32.42 H new ATOM 0 HG2 ARG A 126 -1.109 -11.777 3.340 1.00 53.03 H new ATOM 0 HG3 ARG A 126 -2.381 -10.600 3.604 1.00 53.03 H new ATOM 0 HD2 ARG A 126 -3.291 -11.758 5.370 1.00 2.05 H new ATOM 0 HD3 ARG A 126 -2.919 -13.326 4.683 1.00 2.05 H new ATOM 0 HE ARG A 126 -0.847 -13.325 5.771 1.00 22.31 H new ATOM 0 HH11 ARG A 126 -2.339 -10.128 5.892 1.00 33.11 H new ATOM 0 HH12 ARG A 126 -1.171 -9.500 7.059 1.00 33.11 H new ATOM 0 HH21 ARG A 126 0.649 -12.512 7.271 1.00 3.33 H new ATOM 0 HH22 ARG A 126 0.513 -10.843 7.837 1.00 3.33 H new TER 478 ARG A 126