USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 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= -0.578 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot 41:sc= 0.975 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 41:sc= 0.822 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.532 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.417 0.069 0.032 1.00 1.52 N ATOM 2 CA CYS A 93 2.155 0.054 -1.225 1.00 2.50 C ATOM 3 C CYS A 93 1.275 -0.446 -2.367 1.00 11.14 C ATOM 4 O CYS A 93 1.105 0.235 -3.378 1.00 61.44 O ATOM 5 CB CYS A 93 3.398 -0.829 -1.100 1.00 43.42 C ATOM 6 SG CYS A 93 4.779 -0.325 -2.177 1.00 21.24 S ATOM 0 HA CYS A 93 2.464 1.075 -1.448 1.00 2.50 H new ATOM 0 HB2 CYS A 93 3.736 -0.817 -0.064 1.00 43.42 H new ATOM 0 HB3 CYS A 93 3.125 -1.858 -1.335 1.00 43.42 H new ATOM 11 N VAL A 94 0.717 -1.640 -2.196 1.00 72.34 N ATOM 12 CA VAL A 94 -0.147 -2.232 -3.211 1.00 32.00 C ATOM 13 C VAL A 94 -1.568 -2.410 -2.687 1.00 42.22 C ATOM 14 O VAL A 94 -1.822 -2.267 -1.492 1.00 1.13 O ATOM 15 CB VAL A 94 0.390 -3.597 -3.679 1.00 24.40 C ATOM 16 CG1 VAL A 94 -0.313 -4.729 -2.944 1.00 45.41 C ATOM 17 CG2 VAL A 94 0.228 -3.746 -5.184 1.00 74.12 C ATOM 0 H VAL A 94 0.848 -2.216 -1.365 1.00 72.34 H new ATOM 0 HA VAL A 94 -0.158 -1.545 -4.057 1.00 32.00 H new ATOM 0 HB VAL A 94 1.453 -3.649 -3.444 1.00 24.40 H new ATOM 0 HG11 VAL A 94 0.080 -5.686 -3.288 1.00 45.41 H new ATOM 0 HG12 VAL A 94 -0.140 -4.630 -1.872 1.00 45.41 H new ATOM 0 HG13 VAL A 94 -1.383 -4.683 -3.144 1.00 45.41 H new ATOM 0 HG21 VAL A 94 0.613 -4.717 -5.497 1.00 74.12 H new ATOM 0 HG22 VAL A 94 -0.828 -3.673 -5.445 1.00 74.12 H new ATOM 0 HG23 VAL A 94 0.783 -2.956 -5.690 1.00 74.12 H new ATOM 27 N ALA A 95 -2.491 -2.723 -3.591 1.00 22.13 N ATOM 28 CA ALA A 95 -3.886 -2.923 -3.220 1.00 31.24 C ATOM 29 C ALA A 95 -4.050 -4.165 -2.350 1.00 72.34 C ATOM 30 O ALA A 95 -4.157 -4.071 -1.127 1.00 52.21 O ATOM 31 CB ALA A 95 -4.753 -3.030 -4.465 1.00 73.02 C ATOM 0 H ALA A 95 -2.297 -2.843 -4.585 1.00 22.13 H new ATOM 0 HA ALA A 95 -4.209 -2.059 -2.639 1.00 31.24 H new ATOM 0 HB1 ALA A 95 -5.792 -3.179 -4.173 1.00 73.02 H new ATOM 0 HB2 ALA A 95 -4.668 -2.113 -5.048 1.00 73.02 H new ATOM 0 HB3 ALA A 95 -4.421 -3.875 -5.068 1.00 73.02 H new ATOM 37 N THR A 96 -4.070 -5.331 -2.989 1.00 71.04 N ATOM 38 CA THR A 96 -4.223 -6.592 -2.275 1.00 12.12 C ATOM 39 C THR A 96 -4.235 -7.773 -3.239 1.00 42.51 C ATOM 40 O THR A 96 -5.038 -7.817 -4.171 1.00 33.33 O ATOM 41 CB THR A 96 -5.518 -6.612 -1.441 1.00 55.44 C ATOM 42 OG1 THR A 96 -6.378 -5.541 -1.847 1.00 12.32 O ATOM 43 CG2 THR A 96 -5.209 -6.486 0.043 1.00 71.33 C ATOM 0 H THR A 96 -3.982 -5.428 -4.001 1.00 71.04 H new ATOM 0 HA THR A 96 -3.367 -6.681 -1.606 1.00 12.12 H new ATOM 0 HB THR A 96 -6.019 -7.565 -1.611 1.00 55.44 H new ATOM 0 HG1 THR A 96 -7.200 -5.561 -1.313 1.00 12.32 H new ATOM 0 HG21 THR A 96 -6.139 -6.503 0.611 1.00 71.33 H new ATOM 0 HG22 THR A 96 -4.578 -7.318 0.355 1.00 71.33 H new ATOM 0 HG23 THR A 96 -4.688 -5.547 0.228 1.00 71.33 H new ATOM 51 N ARG A 97 -3.339 -8.727 -3.009 1.00 72.11 N ATOM 52 CA ARG A 97 -3.247 -9.908 -3.858 1.00 64.45 C ATOM 53 C ARG A 97 -3.186 -9.515 -5.332 1.00 33.43 C ATOM 54 O ARG A 97 -3.777 -10.176 -6.185 1.00 64.20 O ATOM 55 CB ARG A 97 -4.441 -10.833 -3.615 1.00 2.03 C ATOM 56 CG ARG A 97 -4.189 -12.274 -4.026 1.00 22.55 C ATOM 57 CD ARG A 97 -5.381 -12.859 -4.766 1.00 72.14 C ATOM 58 NE ARG A 97 -5.732 -12.072 -5.946 1.00 34.35 N ATOM 59 CZ ARG A 97 -6.721 -12.391 -6.774 1.00 10.53 C ATOM 60 NH1 ARG A 97 -7.453 -13.474 -6.552 1.00 41.33 N ATOM 61 NH2 ARG A 97 -6.980 -11.624 -7.826 1.00 24.24 N ATOM 0 H ARG A 97 -2.667 -8.705 -2.242 1.00 72.11 H new ATOM 0 HA ARG A 97 -2.329 -10.437 -3.602 1.00 64.45 H new ATOM 0 HB2 ARG A 97 -4.701 -10.806 -2.557 1.00 2.03 H new ATOM 0 HB3 ARG A 97 -5.302 -10.453 -4.165 1.00 2.03 H new ATOM 0 HG2 ARG A 97 -3.305 -12.323 -4.662 1.00 22.55 H new ATOM 0 HG3 ARG A 97 -3.979 -12.874 -3.141 1.00 22.55 H new ATOM 0 HD2 ARG A 97 -5.155 -13.882 -5.067 1.00 72.14 H new ATOM 0 HD3 ARG A 97 -6.238 -12.906 -4.094 1.00 72.14 H new ATOM 0 HE ARG A 97 -5.188 -11.232 -6.145 1.00 34.35 H new ATOM 0 HH11 ARG A 97 -7.258 -14.065 -5.744 1.00 41.33 H new ATOM 0 HH12 ARG A 97 -8.212 -13.716 -7.189 1.00 41.33 H new ATOM 0 HH21 ARG A 97 -6.420 -10.789 -7.999 1.00 24.24 H new ATOM 0 HH22 ARG A 97 -7.739 -11.869 -8.461 1.00 24.24 H new ATOM 75 N ASN A 98 -2.469 -8.435 -5.622 1.00 11.34 N ATOM 76 CA ASN A 98 -2.333 -7.953 -6.991 1.00 44.23 C ATOM 77 C ASN A 98 -0.870 -7.951 -7.424 1.00 64.43 C ATOM 78 O ASN A 98 -0.472 -8.711 -8.307 1.00 72.25 O ATOM 79 CB ASN A 98 -2.915 -6.544 -7.119 1.00 11.22 C ATOM 80 CG ASN A 98 -4.216 -6.524 -7.898 1.00 32.35 C ATOM 81 OD1 ASN A 98 -5.300 -6.474 -7.316 1.00 31.12 O ATOM 82 ND2 ASN A 98 -4.114 -6.564 -9.221 1.00 31.51 N ATOM 0 H ASN A 98 -1.973 -7.877 -4.927 1.00 11.34 H new ATOM 0 HA ASN A 98 -2.887 -8.628 -7.643 1.00 44.23 H new ATOM 0 HB2 ASN A 98 -3.084 -6.132 -6.124 1.00 11.22 H new ATOM 0 HB3 ASN A 98 -2.189 -5.898 -7.613 1.00 11.22 H new ATOM 0 HD21 ASN A 98 -4.955 -6.554 -9.798 1.00 31.51 H new ATOM 0 HD22 ASN A 98 -3.195 -6.605 -9.661 1.00 31.51 H new ATOM 89 N SER A 99 -0.073 -7.093 -6.795 1.00 61.15 N ATOM 90 CA SER A 99 1.346 -6.990 -7.117 1.00 74.25 C ATOM 91 C SER A 99 2.087 -6.187 -6.053 1.00 43.03 C ATOM 92 O SER A 99 2.490 -5.047 -6.287 1.00 54.13 O ATOM 93 CB SER A 99 1.533 -6.337 -8.488 1.00 70.33 C ATOM 94 OG SER A 99 1.568 -7.312 -9.517 1.00 12.52 O ATOM 0 H SER A 99 -0.386 -6.459 -6.060 1.00 61.15 H new ATOM 0 HA SER A 99 1.762 -7.997 -7.142 1.00 74.25 H new ATOM 0 HB2 SER A 99 0.719 -5.636 -8.674 1.00 70.33 H new ATOM 0 HB3 SER A 99 2.458 -5.761 -8.497 1.00 70.33 H new ATOM 0 HG SER A 99 0.893 -7.999 -9.339 1.00 12.52 H new ATOM 100 N CYS A 100 2.265 -6.790 -4.883 1.00 32.13 N ATOM 101 CA CYS A 100 2.957 -6.133 -3.781 1.00 22.23 C ATOM 102 C CYS A 100 4.076 -5.235 -4.300 1.00 1.43 C ATOM 103 O CYS A 100 4.210 -4.085 -3.880 1.00 54.22 O ATOM 104 CB CYS A 100 3.530 -7.175 -2.817 1.00 41.25 C ATOM 105 SG CYS A 100 2.575 -7.369 -1.279 1.00 32.15 S ATOM 0 H CYS A 100 1.939 -7.734 -4.673 1.00 32.13 H new ATOM 0 HA CYS A 100 2.235 -5.514 -3.249 1.00 22.23 H new ATOM 0 HB2 CYS A 100 3.578 -8.138 -3.326 1.00 41.25 H new ATOM 0 HB3 CYS A 100 4.553 -6.897 -2.564 1.00 41.25 H new ATOM 110 N LYS A 101 4.878 -5.767 -5.215 1.00 61.15 N ATOM 111 CA LYS A 101 5.985 -5.015 -5.794 1.00 51.23 C ATOM 112 C LYS A 101 6.095 -5.275 -7.293 1.00 55.13 C ATOM 113 O LYS A 101 5.755 -6.350 -7.788 1.00 22.24 O ATOM 114 CB LYS A 101 7.299 -5.388 -5.104 1.00 33.12 C ATOM 115 CG LYS A 101 7.843 -6.743 -5.523 1.00 53.22 C ATOM 116 CD LYS A 101 9.014 -6.601 -6.481 1.00 31.22 C ATOM 117 CE LYS A 101 10.213 -5.956 -5.803 1.00 62.40 C ATOM 118 NZ LYS A 101 11.428 -6.814 -5.892 1.00 13.50 N ATOM 0 H LYS A 101 4.782 -6.718 -5.572 1.00 61.15 H new ATOM 0 HA LYS A 101 5.789 -3.954 -5.640 1.00 51.23 H new ATOM 0 HB2 LYS A 101 8.044 -4.623 -5.323 1.00 33.12 H new ATOM 0 HB3 LYS A 101 7.146 -5.385 -4.025 1.00 33.12 H new ATOM 0 HG2 LYS A 101 8.159 -7.298 -4.640 1.00 53.22 H new ATOM 0 HG3 LYS A 101 7.052 -7.323 -5.998 1.00 53.22 H new ATOM 0 HD2 LYS A 101 9.295 -7.583 -6.862 1.00 31.22 H new ATOM 0 HD3 LYS A 101 8.713 -6.000 -7.339 1.00 31.22 H new ATOM 0 HE2 LYS A 101 10.416 -4.990 -6.266 1.00 62.40 H new ATOM 0 HE3 LYS A 101 9.979 -5.765 -4.756 1.00 62.40 H new ATOM 0 HZ1 LYS A 101 12.223 -6.340 -5.418 1.00 13.50 H new ATOM 0 HZ2 LYS A 101 11.243 -7.726 -5.428 1.00 13.50 H new ATOM 0 HZ3 LYS A 101 11.667 -6.975 -6.891 1.00 13.50 H new ATOM 132 N PRO A 102 6.581 -4.269 -8.035 1.00 52.14 N ATOM 133 CA PRO A 102 6.748 -4.366 -9.488 1.00 62.14 C ATOM 134 C PRO A 102 7.867 -5.326 -9.880 1.00 54.22 C ATOM 135 O PRO A 102 8.894 -4.911 -10.415 1.00 42.12 O ATOM 136 CB PRO A 102 7.102 -2.935 -9.901 1.00 63.32 C ATOM 137 CG PRO A 102 7.708 -2.329 -8.683 1.00 41.50 C ATOM 138 CD PRO A 102 7.005 -2.959 -7.513 1.00 22.21 C ATOM 0 HA PRO A 102 5.855 -4.756 -9.976 1.00 62.14 H new ATOM 0 HB2 PRO A 102 7.801 -2.926 -10.738 1.00 63.32 H new ATOM 0 HB3 PRO A 102 6.217 -2.384 -10.219 1.00 63.32 H new ATOM 0 HG2 PRO A 102 8.780 -2.521 -8.644 1.00 41.50 H new ATOM 0 HG3 PRO A 102 7.578 -1.247 -8.680 1.00 41.50 H new ATOM 0 HD2 PRO A 102 7.668 -3.064 -6.655 1.00 22.21 H new ATOM 0 HD3 PRO A 102 6.154 -2.362 -7.187 1.00 22.21 H new ATOM 146 N ALA A 103 7.659 -6.611 -9.610 1.00 41.55 N ATOM 147 CA ALA A 103 8.649 -7.629 -9.937 1.00 61.24 C ATOM 148 C ALA A 103 8.330 -8.948 -9.241 1.00 5.10 C ATOM 149 O ALA A 103 8.715 -10.018 -9.712 1.00 11.13 O ATOM 150 CB ALA A 103 10.043 -7.152 -9.556 1.00 72.24 C ATOM 0 H ALA A 103 6.814 -6.971 -9.166 1.00 41.55 H new ATOM 0 HA ALA A 103 8.617 -7.799 -11.013 1.00 61.24 H new ATOM 0 HB1 ALA A 103 10.772 -7.923 -9.806 1.00 72.24 H new ATOM 0 HB2 ALA A 103 10.278 -6.239 -10.104 1.00 72.24 H new ATOM 0 HB3 ALA A 103 10.079 -6.952 -8.485 1.00 72.24 H new ATOM 156 N ALA A 104 7.626 -8.863 -8.117 1.00 24.10 N ATOM 157 CA ALA A 104 7.255 -10.050 -7.357 1.00 23.03 C ATOM 158 C ALA A 104 6.283 -9.702 -6.235 1.00 54.32 C ATOM 159 O ALA A 104 5.445 -8.812 -6.381 1.00 72.24 O ATOM 160 CB ALA A 104 8.497 -10.724 -6.791 1.00 14.10 C ATOM 0 H ALA A 104 7.301 -7.985 -7.713 1.00 24.10 H new ATOM 0 HA ALA A 104 6.755 -10.743 -8.034 1.00 23.03 H new ATOM 0 HB1 ALA A 104 8.205 -11.609 -6.226 1.00 14.10 H new ATOM 0 HB2 ALA A 104 9.157 -11.017 -7.608 1.00 14.10 H new ATOM 0 HB3 ALA A 104 9.020 -10.030 -6.133 1.00 14.10 H new ATOM 166 N ALA A 105 6.399 -10.409 -5.116 1.00 42.11 N ATOM 167 CA ALA A 105 5.531 -10.173 -3.969 1.00 72.14 C ATOM 168 C ALA A 105 6.324 -9.643 -2.780 1.00 10.21 C ATOM 169 O ALA A 105 6.824 -10.414 -1.962 1.00 21.12 O ATOM 170 CB ALA A 105 4.799 -11.452 -3.590 1.00 55.21 C ATOM 0 H ALA A 105 7.086 -11.150 -4.979 1.00 42.11 H new ATOM 0 HA ALA A 105 4.798 -9.417 -4.249 1.00 72.14 H new ATOM 0 HB1 ALA A 105 4.154 -11.262 -2.732 1.00 55.21 H new ATOM 0 HB2 ALA A 105 4.193 -11.788 -4.432 1.00 55.21 H new ATOM 0 HB3 ALA A 105 5.524 -12.224 -3.334 1.00 55.21 H new ATOM 176 N ALA A 106 6.436 -8.321 -2.691 1.00 34.53 N ATOM 177 CA ALA A 106 7.167 -7.689 -1.600 1.00 40.53 C ATOM 178 C ALA A 106 6.594 -6.312 -1.281 1.00 34.12 C ATOM 179 O ALA A 106 7.139 -5.289 -1.696 1.00 72.24 O ATOM 180 CB ALA A 106 8.644 -7.579 -1.949 1.00 70.02 C ATOM 0 H ALA A 106 6.030 -7.668 -3.361 1.00 34.53 H new ATOM 0 HA ALA A 106 7.059 -8.314 -0.713 1.00 40.53 H new ATOM 0 HB1 ALA A 106 9.178 -7.105 -1.125 1.00 70.02 H new ATOM 0 HB2 ALA A 106 9.052 -8.575 -2.121 1.00 70.02 H new ATOM 0 HB3 ALA A 106 8.761 -6.978 -2.851 1.00 70.02 H new ATOM 186 N CYS A 107 5.490 -6.293 -0.541 1.00 21.44 N ATOM 187 CA CYS A 107 4.841 -5.043 -0.166 1.00 3.21 C ATOM 188 C CYS A 107 5.828 -4.102 0.520 1.00 31.32 C ATOM 189 O CYS A 107 6.918 -4.513 0.921 1.00 53.51 O ATOM 190 CB CYS A 107 3.654 -5.317 0.759 1.00 31.21 C ATOM 191 SG CYS A 107 2.342 -6.332 0.005 1.00 44.45 S ATOM 0 H CYS A 107 5.026 -7.130 -0.189 1.00 21.44 H new ATOM 0 HA CYS A 107 4.480 -4.563 -1.076 1.00 3.21 H new ATOM 0 HB2 CYS A 107 4.015 -5.818 1.657 1.00 31.21 H new ATOM 0 HB3 CYS A 107 3.226 -4.366 1.075 1.00 31.21 H new ATOM 196 N CYS A 108 5.438 -2.839 0.652 1.00 2.13 N ATOM 197 CA CYS A 108 6.287 -1.839 1.289 1.00 14.02 C ATOM 198 C CYS A 108 5.555 -1.161 2.444 1.00 41.30 C ATOM 199 O CYS A 108 6.180 -0.618 3.355 1.00 3.11 O ATOM 200 CB CYS A 108 6.731 -0.791 0.267 1.00 61.01 C ATOM 201 SG CYS A 108 6.499 -1.299 -1.467 1.00 52.52 S ATOM 0 H CYS A 108 4.539 -2.483 0.326 1.00 2.13 H new ATOM 0 HA CYS A 108 7.167 -2.345 1.686 1.00 14.02 H new ATOM 0 HB2 CYS A 108 6.175 0.130 0.442 1.00 61.01 H new ATOM 0 HB3 CYS A 108 7.784 -0.563 0.430 1.00 61.01 H new ATOM 206 N ASP A 109 4.228 -1.197 2.398 1.00 11.55 N ATOM 207 CA ASP A 109 3.410 -0.587 3.441 1.00 45.00 C ATOM 208 C ASP A 109 3.884 -1.019 4.825 1.00 3.22 C ATOM 209 O ASP A 109 4.040 -2.206 5.113 1.00 55.22 O ATOM 210 CB ASP A 109 1.940 -0.963 3.251 1.00 22.22 C ATOM 211 CG ASP A 109 1.007 0.205 3.503 1.00 74.45 C ATOM 212 OD1 ASP A 109 0.725 0.495 4.684 1.00 74.52 O ATOM 213 OD2 ASP A 109 0.557 0.828 2.518 1.00 43.01 O ATOM 0 H ASP A 109 3.695 -1.642 1.650 1.00 11.55 H new ATOM 0 HA ASP A 109 3.513 0.495 3.363 1.00 45.00 H new ATOM 0 HB2 ASP A 109 1.790 -1.331 2.236 1.00 22.22 H new ATOM 0 HB3 ASP A 109 1.686 -1.779 3.927 1.00 22.22 H new ATOM 218 N PRO A 110 4.121 -0.034 5.704 1.00 2.40 N ATOM 219 CA PRO A 110 4.581 -0.287 7.073 1.00 64.15 C ATOM 220 C PRO A 110 3.503 -0.932 7.937 1.00 40.43 C ATOM 221 O PRO A 110 3.763 -1.898 8.653 1.00 65.14 O ATOM 222 CB PRO A 110 4.923 1.110 7.597 1.00 74.04 C ATOM 223 CG PRO A 110 4.078 2.034 6.789 1.00 13.15 C ATOM 224 CD PRO A 110 3.957 1.404 5.430 1.00 63.15 C ATOM 0 HA PRO A 110 5.419 -0.983 7.099 1.00 64.15 H new ATOM 0 HB2 PRO A 110 4.702 1.199 8.661 1.00 74.04 H new ATOM 0 HB3 PRO A 110 5.983 1.331 7.472 1.00 74.04 H new ATOM 0 HG2 PRO A 110 3.097 2.166 7.246 1.00 13.15 H new ATOM 0 HG3 PRO A 110 4.534 3.022 6.722 1.00 13.15 H new ATOM 0 HD2 PRO A 110 2.991 1.618 4.972 1.00 63.15 H new ATOM 0 HD3 PRO A 110 4.722 1.773 4.747 1.00 63.15 H new ATOM 232 N ALA A 111 2.291 -0.390 7.864 1.00 24.35 N ATOM 233 CA ALA A 111 1.173 -0.915 8.639 1.00 41.45 C ATOM 234 C ALA A 111 0.723 -2.270 8.104 1.00 21.10 C ATOM 235 O ALA A 111 0.252 -3.120 8.859 1.00 64.30 O ATOM 236 CB ALA A 111 0.014 0.071 8.626 1.00 42.13 C ATOM 0 H ALA A 111 2.059 0.411 7.277 1.00 24.35 H new ATOM 0 HA ALA A 111 1.508 -1.053 9.667 1.00 41.45 H new ATOM 0 HB1 ALA A 111 -0.814 -0.333 9.208 1.00 42.13 H new ATOM 0 HB2 ALA A 111 0.336 1.017 9.061 1.00 42.13 H new ATOM 0 HB3 ALA A 111 -0.311 0.237 7.599 1.00 42.13 H new ATOM 242 N ALA A 112 0.870 -2.464 6.798 1.00 65.34 N ATOM 243 CA ALA A 112 0.480 -3.717 6.163 1.00 63.12 C ATOM 244 C ALA A 112 1.656 -4.686 6.091 1.00 11.31 C ATOM 245 O ALA A 112 2.791 -4.322 6.398 1.00 63.42 O ATOM 246 CB ALA A 112 -0.074 -3.453 4.771 1.00 72.13 C ATOM 0 H ALA A 112 1.256 -1.770 6.159 1.00 65.34 H new ATOM 0 HA ALA A 112 -0.299 -4.177 6.771 1.00 63.12 H new ATOM 0 HB1 ALA A 112 -0.361 -4.397 4.309 1.00 72.13 H new ATOM 0 HB2 ALA A 112 -0.947 -2.804 4.844 1.00 72.13 H new ATOM 0 HB3 ALA A 112 0.689 -2.968 4.162 1.00 72.13 H new ATOM 252 N SER A 113 1.376 -5.920 5.685 1.00 51.11 N ATOM 253 CA SER A 113 2.410 -6.942 5.577 1.00 20.44 C ATOM 254 C SER A 113 1.913 -8.135 4.765 1.00 11.54 C ATOM 255 O SER A 113 0.988 -8.837 5.174 1.00 20.14 O ATOM 256 CB SER A 113 2.846 -7.405 6.969 1.00 1.10 C ATOM 257 OG SER A 113 3.949 -6.647 7.436 1.00 72.20 O ATOM 0 H SER A 113 0.442 -6.236 5.425 1.00 51.11 H new ATOM 0 HA SER A 113 3.265 -6.505 5.062 1.00 20.44 H new ATOM 0 HB2 SER A 113 2.013 -7.308 7.665 1.00 1.10 H new ATOM 0 HB3 SER A 113 3.114 -8.461 6.937 1.00 1.10 H new ATOM 0 HG SER A 113 3.822 -5.705 7.199 1.00 72.20 H new ATOM 263 N CYS A 114 2.534 -8.357 3.612 1.00 51.32 N ATOM 264 CA CYS A 114 2.156 -9.463 2.740 1.00 3.42 C ATOM 265 C CYS A 114 2.287 -10.798 3.468 1.00 52.33 C ATOM 266 O CYS A 114 2.546 -10.838 4.671 1.00 70.43 O ATOM 267 CB CYS A 114 3.027 -9.468 1.482 1.00 54.21 C ATOM 268 SG CYS A 114 2.785 -8.019 0.405 1.00 52.24 S ATOM 0 H CYS A 114 3.302 -7.786 3.259 1.00 51.32 H new ATOM 0 HA CYS A 114 1.114 -9.327 2.452 1.00 3.42 H new ATOM 0 HB2 CYS A 114 4.075 -9.516 1.779 1.00 54.21 H new ATOM 0 HB3 CYS A 114 2.816 -10.372 0.910 1.00 54.21 H new ATOM 273 N TYR A 115 2.106 -11.887 2.730 1.00 72.13 N ATOM 274 CA TYR A 115 2.201 -13.224 3.304 1.00 0.11 C ATOM 275 C TYR A 115 3.082 -14.125 2.444 1.00 73.01 C ATOM 276 O TYR A 115 2.761 -14.408 1.289 1.00 35.34 O ATOM 277 CB TYR A 115 0.808 -13.840 3.448 1.00 25.22 C ATOM 278 CG TYR A 115 0.826 -15.260 3.967 1.00 74.30 C ATOM 279 CD1 TYR A 115 1.020 -16.333 3.106 1.00 20.31 C ATOM 280 CD2 TYR A 115 0.648 -15.529 5.319 1.00 42.12 C ATOM 281 CE1 TYR A 115 1.036 -17.632 3.576 1.00 75.33 C ATOM 282 CE2 TYR A 115 0.664 -16.825 5.798 1.00 53.34 C ATOM 283 CZ TYR A 115 0.857 -17.873 4.922 1.00 2.11 C ATOM 284 OH TYR A 115 0.873 -19.165 5.394 1.00 24.41 O ATOM 0 H TYR A 115 1.893 -11.870 1.733 1.00 72.13 H new ATOM 0 HA TYR A 115 2.656 -13.137 4.291 1.00 0.11 H new ATOM 0 HB2 TYR A 115 0.215 -13.223 4.123 1.00 25.22 H new ATOM 0 HB3 TYR A 115 0.310 -13.822 2.479 1.00 25.22 H new ATOM 0 HD1 TYR A 115 1.161 -16.148 2.051 1.00 20.31 H new ATOM 0 HD2 TYR A 115 0.495 -14.711 6.007 1.00 42.12 H new ATOM 0 HE1 TYR A 115 1.188 -18.455 2.893 1.00 75.33 H new ATOM 0 HE2 TYR A 115 0.526 -17.016 6.852 1.00 53.34 H new ATOM 0 HH TYR A 115 0.734 -19.161 6.364 1.00 24.41 H new ATOM 294 N CYS A 116 4.194 -14.573 3.015 1.00 25.33 N ATOM 295 CA CYS A 116 5.123 -15.443 2.303 1.00 4.35 C ATOM 296 C CYS A 116 4.539 -16.843 2.137 1.00 42.54 C ATOM 297 O CYS A 116 4.248 -17.526 3.118 1.00 14.34 O ATOM 298 CB CYS A 116 6.456 -15.520 3.051 1.00 64.25 C ATOM 299 SG CYS A 116 7.223 -13.900 3.373 1.00 45.43 S ATOM 0 H CYS A 116 4.475 -14.348 3.970 1.00 25.33 H new ATOM 0 HA CYS A 116 5.293 -15.020 1.313 1.00 4.35 H new ATOM 0 HB2 CYS A 116 6.298 -16.030 4.001 1.00 64.25 H new ATOM 0 HB3 CYS A 116 7.150 -16.130 2.473 1.00 64.25 H new ATOM 304 N ARG A 117 4.371 -17.263 0.887 1.00 44.51 N ATOM 305 CA ARG A 117 3.821 -18.580 0.591 1.00 5.10 C ATOM 306 C ARG A 117 4.920 -19.540 0.144 1.00 1.20 C ATOM 307 O ARG A 117 4.822 -20.750 0.348 1.00 64.10 O ATOM 308 CB ARG A 117 2.748 -18.476 -0.494 1.00 11.12 C ATOM 309 CG ARG A 117 2.675 -17.106 -1.149 1.00 72.41 C ATOM 310 CD ARG A 117 3.761 -16.932 -2.199 1.00 23.43 C ATOM 311 NE ARG A 117 3.332 -17.401 -3.514 1.00 22.34 N ATOM 312 CZ ARG A 117 2.387 -16.807 -4.233 1.00 42.24 C ATOM 313 NH1 ARG A 117 1.776 -15.726 -3.768 1.00 43.13 N ATOM 314 NH2 ARG A 117 2.052 -17.293 -5.422 1.00 31.34 N ATOM 0 H ARG A 117 4.608 -16.710 0.063 1.00 44.51 H new ATOM 0 HA ARG A 117 3.369 -18.971 1.503 1.00 5.10 H new ATOM 0 HB2 ARG A 117 2.944 -19.226 -1.260 1.00 11.12 H new ATOM 0 HB3 ARG A 117 1.778 -18.713 -0.058 1.00 11.12 H new ATOM 0 HG2 ARG A 117 1.696 -16.974 -1.611 1.00 72.41 H new ATOM 0 HG3 ARG A 117 2.776 -16.332 -0.388 1.00 72.41 H new ATOM 0 HD2 ARG A 117 4.039 -15.880 -2.262 1.00 23.43 H new ATOM 0 HD3 ARG A 117 4.653 -17.479 -1.892 1.00 23.43 H new ATOM 0 HE ARG A 117 3.783 -18.230 -3.901 1.00 22.34 H new ATOM 0 HH11 ARG A 117 2.032 -15.348 -2.856 1.00 43.13 H new ATOM 0 HH12 ARG A 117 1.050 -15.272 -4.323 1.00 43.13 H new ATOM 0 HH21 ARG A 117 2.521 -18.123 -5.784 1.00 31.34 H new ATOM 0 HH22 ARG A 117 1.326 -16.836 -5.974 1.00 31.34 H new ATOM 328 N PHE A 118 5.965 -18.992 -0.467 1.00 2.40 N ATOM 329 CA PHE A 118 7.082 -19.799 -0.944 1.00 53.04 C ATOM 330 C PHE A 118 6.776 -20.392 -2.317 1.00 22.44 C ATOM 331 O PHE A 118 7.666 -20.535 -3.156 1.00 33.02 O ATOM 332 CB PHE A 118 7.391 -20.919 0.051 1.00 70.21 C ATOM 333 CG PHE A 118 8.861 -21.131 0.277 1.00 34.04 C ATOM 334 CD1 PHE A 118 9.733 -21.229 -0.795 1.00 2.24 C ATOM 335 CD2 PHE A 118 9.370 -21.232 1.562 1.00 14.20 C ATOM 336 CE1 PHE A 118 11.086 -21.425 -0.589 1.00 13.52 C ATOM 337 CE2 PHE A 118 10.721 -21.427 1.774 1.00 25.10 C ATOM 338 CZ PHE A 118 11.581 -21.523 0.697 1.00 53.50 C ATOM 0 H PHE A 118 6.062 -17.992 -0.644 1.00 2.40 H new ATOM 0 HA PHE A 118 7.954 -19.152 -1.033 1.00 53.04 H new ATOM 0 HB2 PHE A 118 6.914 -20.689 1.004 1.00 70.21 H new ATOM 0 HB3 PHE A 118 6.949 -21.848 -0.311 1.00 70.21 H new ATOM 0 HD1 PHE A 118 9.352 -21.151 -1.803 1.00 2.24 H new ATOM 0 HD2 PHE A 118 8.702 -21.157 2.408 1.00 14.20 H new ATOM 0 HE1 PHE A 118 11.756 -21.501 -1.433 1.00 13.52 H new ATOM 0 HE2 PHE A 118 11.105 -21.504 2.781 1.00 25.10 H new ATOM 0 HZ PHE A 118 12.638 -21.674 0.860 1.00 53.50 H new ATOM 348 N PHE A 119 5.512 -20.737 -2.537 1.00 71.42 N ATOM 349 CA PHE A 119 5.088 -21.317 -3.806 1.00 70.13 C ATOM 350 C PHE A 119 5.704 -20.563 -4.981 1.00 71.33 C ATOM 351 O PHE A 119 6.054 -21.159 -6.000 1.00 74.32 O ATOM 352 CB PHE A 119 3.562 -21.297 -3.916 1.00 50.41 C ATOM 353 CG PHE A 119 3.002 -22.448 -4.701 1.00 31.43 C ATOM 354 CD1 PHE A 119 3.072 -22.461 -6.084 1.00 44.24 C ATOM 355 CD2 PHE A 119 2.404 -23.519 -4.054 1.00 43.55 C ATOM 356 CE1 PHE A 119 2.558 -23.519 -6.809 1.00 63.45 C ATOM 357 CE2 PHE A 119 1.889 -24.580 -4.774 1.00 50.11 C ATOM 358 CZ PHE A 119 1.965 -24.580 -6.153 1.00 51.23 C ATOM 0 H PHE A 119 4.763 -20.625 -1.853 1.00 71.42 H new ATOM 0 HA PHE A 119 5.434 -22.350 -3.838 1.00 70.13 H new ATOM 0 HB2 PHE A 119 3.133 -21.309 -2.914 1.00 50.41 H new ATOM 0 HB3 PHE A 119 3.252 -20.363 -4.385 1.00 50.41 H new ATOM 0 HD1 PHE A 119 3.534 -21.634 -6.602 1.00 44.24 H new ATOM 0 HD2 PHE A 119 2.340 -23.524 -2.976 1.00 43.55 H new ATOM 0 HE1 PHE A 119 2.620 -23.516 -7.887 1.00 63.45 H new ATOM 0 HE2 PHE A 119 1.427 -25.409 -4.259 1.00 50.11 H new ATOM 0 HZ PHE A 119 1.562 -25.408 -6.717 1.00 51.23 H new ATOM 368 N ARG A 120 5.833 -19.249 -4.831 1.00 74.13 N ATOM 369 CA ARG A 120 6.404 -18.413 -5.880 1.00 3.21 C ATOM 370 C ARG A 120 7.695 -17.753 -5.405 1.00 44.53 C ATOM 371 O ARG A 120 8.386 -17.089 -6.179 1.00 31.12 O ATOM 372 CB ARG A 120 5.400 -17.342 -6.312 1.00 64.40 C ATOM 373 CG ARG A 120 5.452 -16.082 -5.464 1.00 54.24 C ATOM 374 CD ARG A 120 6.266 -14.989 -6.140 1.00 34.14 C ATOM 375 NE ARG A 120 5.512 -13.744 -6.266 1.00 25.24 N ATOM 376 CZ ARG A 120 4.488 -13.586 -7.096 1.00 12.11 C ATOM 377 NH1 ARG A 120 4.096 -14.589 -7.869 1.00 72.12 N ATOM 378 NH2 ARG A 120 3.852 -12.422 -7.153 1.00 64.44 N ATOM 0 H ARG A 120 5.550 -18.740 -3.993 1.00 74.13 H new ATOM 0 HA ARG A 120 6.634 -19.051 -6.734 1.00 3.21 H new ATOM 0 HB2 ARG A 120 5.589 -17.078 -7.353 1.00 64.40 H new ATOM 0 HB3 ARG A 120 4.394 -17.759 -6.266 1.00 64.40 H new ATOM 0 HG2 ARG A 120 4.439 -15.723 -5.281 1.00 54.24 H new ATOM 0 HG3 ARG A 120 5.888 -16.314 -4.492 1.00 54.24 H new ATOM 0 HD2 ARG A 120 7.175 -14.806 -5.566 1.00 34.14 H new ATOM 0 HD3 ARG A 120 6.576 -15.327 -7.129 1.00 34.14 H new ATOM 0 HE ARG A 120 5.787 -12.953 -5.684 1.00 25.24 H new ATOM 0 HH11 ARG A 120 4.581 -15.485 -7.827 1.00 72.12 H new ATOM 0 HH12 ARG A 120 3.309 -14.465 -8.506 1.00 72.12 H new ATOM 0 HH21 ARG A 120 4.150 -11.648 -6.559 1.00 64.44 H new ATOM 0 HH22 ARG A 120 3.065 -12.301 -7.791 1.00 64.44 H new ATOM 392 N SER A 121 8.015 -17.939 -4.128 1.00 53.25 N ATOM 393 CA SER A 121 9.220 -17.358 -3.549 1.00 43.24 C ATOM 394 C SER A 121 9.029 -15.869 -3.278 1.00 3.32 C ATOM 395 O SER A 121 9.804 -15.036 -3.748 1.00 24.50 O ATOM 396 CB SER A 121 10.413 -17.568 -4.484 1.00 61.50 C ATOM 397 OG SER A 121 10.289 -18.783 -5.204 1.00 11.14 O ATOM 0 H SER A 121 7.456 -18.488 -3.475 1.00 53.25 H new ATOM 0 HA SER A 121 9.416 -17.860 -2.602 1.00 43.24 H new ATOM 0 HB2 SER A 121 10.483 -16.734 -5.182 1.00 61.50 H new ATOM 0 HB3 SER A 121 11.336 -17.578 -3.904 1.00 61.50 H new ATOM 0 HG SER A 121 11.063 -18.893 -5.795 1.00 11.14 H new ATOM 403 N ALA A 122 7.991 -15.541 -2.515 1.00 62.15 N ATOM 404 CA ALA A 122 7.698 -14.153 -2.179 1.00 23.51 C ATOM 405 C ALA A 122 6.494 -14.057 -1.248 1.00 40.34 C ATOM 406 O ALA A 122 5.907 -15.070 -0.868 1.00 24.30 O ATOM 407 CB ALA A 122 7.457 -13.343 -3.444 1.00 32.22 C ATOM 0 H ALA A 122 7.339 -16.218 -2.118 1.00 62.15 H new ATOM 0 HA ALA A 122 8.561 -13.741 -1.657 1.00 23.51 H new ATOM 0 HB1 ALA A 122 7.239 -12.309 -3.178 1.00 32.22 H new ATOM 0 HB2 ALA A 122 8.347 -13.376 -4.073 1.00 32.22 H new ATOM 0 HB3 ALA A 122 6.612 -13.763 -3.989 1.00 32.22 H new ATOM 413 N CYS A 123 6.130 -12.832 -0.884 1.00 44.43 N ATOM 414 CA CYS A 123 4.997 -12.602 0.003 1.00 53.32 C ATOM 415 C CYS A 123 3.955 -11.709 -0.666 1.00 3.25 C ATOM 416 O CYS A 123 4.210 -10.535 -0.935 1.00 40.23 O ATOM 417 CB CYS A 123 5.467 -11.964 1.311 1.00 4.33 C ATOM 418 SG CYS A 123 7.029 -12.648 1.953 1.00 71.32 S ATOM 0 H CYS A 123 6.604 -11.983 -1.190 1.00 44.43 H new ATOM 0 HA CYS A 123 4.538 -13.566 0.222 1.00 53.32 H new ATOM 0 HB2 CYS A 123 5.589 -10.892 1.157 1.00 4.33 H new ATOM 0 HB3 CYS A 123 4.690 -12.091 2.065 1.00 4.33 H new ATOM 423 N TYR A 124 2.782 -12.273 -0.929 1.00 62.35 N ATOM 424 CA TYR A 124 1.703 -11.530 -1.568 1.00 53.20 C ATOM 425 C TYR A 124 0.864 -10.788 -0.531 1.00 64.13 C ATOM 426 O TYR A 124 0.661 -11.273 0.582 1.00 3.44 O ATOM 427 CB TYR A 124 0.813 -12.475 -2.378 1.00 24.15 C ATOM 428 CG TYR A 124 -0.037 -13.387 -1.522 1.00 62.34 C ATOM 429 CD1 TYR A 124 0.507 -14.517 -0.924 1.00 5.14 C ATOM 430 CD2 TYR A 124 -1.384 -13.120 -1.314 1.00 73.51 C ATOM 431 CE1 TYR A 124 -0.265 -15.354 -0.142 1.00 55.31 C ATOM 432 CE2 TYR A 124 -2.164 -13.951 -0.533 1.00 14.20 C ATOM 433 CZ TYR A 124 -1.601 -15.066 0.051 1.00 64.24 C ATOM 434 OH TYR A 124 -2.375 -15.897 0.828 1.00 2.43 O ATOM 0 H TYR A 124 2.554 -13.243 -0.709 1.00 62.35 H new ATOM 0 HA TYR A 124 2.150 -10.797 -2.240 1.00 53.20 H new ATOM 0 HB2 TYR A 124 0.162 -11.884 -3.023 1.00 24.15 H new ATOM 0 HB3 TYR A 124 1.441 -13.083 -3.030 1.00 24.15 H new ATOM 0 HD1 TYR A 124 1.552 -14.745 -1.073 1.00 5.14 H new ATOM 0 HD2 TYR A 124 -1.829 -12.248 -1.770 1.00 73.51 H new ATOM 0 HE1 TYR A 124 0.174 -16.228 0.316 1.00 55.31 H new ATOM 0 HE2 TYR A 124 -3.210 -13.728 -0.381 1.00 14.20 H new ATOM 0 HH TYR A 124 -3.292 -15.552 0.863 1.00 2.43 H new ATOM 444 N CYS A 125 0.379 -9.609 -0.906 1.00 62.20 N ATOM 445 CA CYS A 125 -0.438 -8.798 -0.011 1.00 65.32 C ATOM 446 C CYS A 125 -1.793 -9.456 0.234 1.00 43.33 C ATOM 447 O CYS A 125 -2.782 -9.125 -0.421 1.00 22.14 O ATOM 448 CB CYS A 125 -0.636 -7.398 -0.596 1.00 24.44 C ATOM 449 SG CYS A 125 0.488 -6.140 0.092 1.00 41.14 S ATOM 0 H CYS A 125 0.538 -9.194 -1.824 1.00 62.20 H new ATOM 0 HA CYS A 125 0.084 -8.715 0.943 1.00 65.32 H new ATOM 0 HB2 CYS A 125 -0.496 -7.444 -1.676 1.00 24.44 H new ATOM 0 HB3 CYS A 125 -1.665 -7.085 -0.421 1.00 24.44 H new ATOM 454 N ARG A 126 -1.830 -10.388 1.180 1.00 3.45 N ATOM 455 CA ARG A 126 -3.062 -11.092 1.511 1.00 34.14 C ATOM 456 C ARG A 126 -4.168 -10.108 1.882 1.00 72.11 C ATOM 457 O ARG A 126 -3.966 -8.894 1.859 1.00 20.50 O ATOM 458 CB ARG A 126 -2.824 -12.066 2.666 1.00 21.35 C ATOM 459 CG ARG A 126 -1.992 -11.480 3.795 1.00 24.44 C ATOM 460 CD ARG A 126 -2.156 -12.277 5.080 1.00 22.31 C ATOM 461 NE ARG A 126 -2.250 -13.712 4.826 1.00 74.33 N ATOM 462 CZ ARG A 126 -3.401 -14.375 4.770 1.00 5.40 C ATOM 463 NH1 ARG A 126 -4.547 -13.734 4.949 1.00 35.14 N ATOM 464 NH2 ARG A 126 -3.405 -15.680 4.534 1.00 61.30 N ATOM 0 H ARG A 126 -1.020 -10.673 1.731 1.00 3.45 H new ATOM 0 HA ARG A 126 -3.378 -11.652 0.631 1.00 34.14 H new ATOM 0 HB2 ARG A 126 -3.787 -12.387 3.064 1.00 21.35 H new ATOM 0 HB3 ARG A 126 -2.325 -12.956 2.283 1.00 21.35 H new ATOM 0 HG2 ARG A 126 -0.941 -11.467 3.505 1.00 24.44 H new ATOM 0 HG3 ARG A 126 -2.288 -10.445 3.967 1.00 24.44 H new ATOM 0 HD2 ARG A 126 -1.310 -12.080 5.739 1.00 22.31 H new ATOM 0 HD3 ARG A 126 -3.052 -11.942 5.602 1.00 22.31 H new ATOM 0 HE ARG A 126 -1.385 -14.234 4.684 1.00 74.33 H new ATOM 0 HH11 ARG A 126 -4.547 -12.730 5.130 1.00 35.14 H new ATOM 0 HH12 ARG A 126 -5.429 -14.244 4.906 1.00 35.14 H new ATOM 0 HH21 ARG A 126 -2.525 -16.176 4.395 1.00 61.30 H new ATOM 0 HH22 ARG A 126 -4.289 -16.188 4.491 1.00 61.30 H new