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= -0.567 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 99 SER OG : rot -62:sc= 0.00145 USER MOD Single : A 101 LYS NZ :NH3+ 142:sc= -0.341 (180deg=-2.36!) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.503 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.356 0.069 -0.017 1.00 23.31 N ATOM 2 CA CYS A 93 2.115 0.062 -1.262 1.00 0.22 C ATOM 3 C CYS A 93 1.257 -0.442 -2.419 1.00 24.22 C ATOM 4 O CYS A 93 1.089 0.244 -3.427 1.00 4.42 O ATOM 5 CB CYS A 93 3.363 -0.812 -1.119 1.00 14.24 C ATOM 6 SG CYS A 93 4.752 -0.304 -2.182 1.00 21.23 S ATOM 0 HA CYS A 93 2.420 1.086 -1.478 1.00 0.22 H new ATOM 0 HB2 CYS A 93 3.689 -0.793 -0.079 1.00 14.24 H new ATOM 0 HB3 CYS A 93 3.100 -1.844 -1.352 1.00 14.24 H new ATOM 11 N VAL A 94 0.716 -1.647 -2.266 1.00 44.20 N ATOM 12 CA VAL A 94 -0.125 -2.243 -3.297 1.00 30.35 C ATOM 13 C VAL A 94 -1.556 -2.421 -2.802 1.00 73.15 C ATOM 14 O VAL A 94 -1.836 -2.272 -1.613 1.00 73.15 O ATOM 15 CB VAL A 94 0.424 -3.610 -3.748 1.00 41.41 C ATOM 16 CG1 VAL A 94 -0.282 -4.739 -3.013 1.00 55.52 C ATOM 17 CG2 VAL A 94 0.280 -3.770 -5.254 1.00 33.11 C ATOM 0 H VAL A 94 0.845 -2.229 -1.438 1.00 44.20 H new ATOM 0 HA VAL A 94 -0.119 -1.559 -4.146 1.00 30.35 H new ATOM 0 HB VAL A 94 1.484 -3.656 -3.500 1.00 41.41 H new ATOM 0 HG11 VAL A 94 0.119 -5.696 -3.345 1.00 55.52 H new ATOM 0 HG12 VAL A 94 -0.122 -4.631 -1.940 1.00 55.52 H new ATOM 0 HG13 VAL A 94 -1.350 -4.700 -3.226 1.00 55.52 H new ATOM 0 HG21 VAL A 94 0.673 -4.741 -5.556 1.00 33.11 H new ATOM 0 HG22 VAL A 94 -0.773 -3.703 -5.528 1.00 33.11 H new ATOM 0 HG23 VAL A 94 0.837 -2.981 -5.759 1.00 33.11 H new ATOM 27 N ALA A 95 -2.459 -2.741 -3.724 1.00 20.32 N ATOM 28 CA ALA A 95 -3.862 -2.942 -3.382 1.00 25.24 C ATOM 29 C ALA A 95 -4.041 -4.175 -2.502 1.00 41.10 C ATOM 30 O ALA A 95 -4.169 -4.067 -1.282 1.00 33.11 O ATOM 31 CB ALA A 95 -4.700 -3.066 -4.645 1.00 34.41 C ATOM 0 H ALA A 95 -2.244 -2.866 -4.713 1.00 20.32 H new ATOM 0 HA ALA A 95 -4.202 -2.073 -2.818 1.00 25.24 H new ATOM 0 HB1 ALA A 95 -5.745 -3.216 -4.375 1.00 34.41 H new ATOM 0 HB2 ALA A 95 -4.605 -2.155 -5.236 1.00 34.41 H new ATOM 0 HB3 ALA A 95 -4.351 -3.916 -5.231 1.00 34.41 H new ATOM 37 N THR A 96 -4.050 -5.347 -3.129 1.00 24.43 N ATOM 38 CA THR A 96 -4.215 -6.601 -2.403 1.00 52.53 C ATOM 39 C THR A 96 -4.214 -7.791 -3.355 1.00 65.22 C ATOM 40 O THR A 96 -5.000 -7.843 -4.301 1.00 42.10 O ATOM 41 CB THR A 96 -5.523 -6.610 -1.590 1.00 31.13 C ATOM 42 OG1 THR A 96 -6.380 -5.549 -2.027 1.00 4.15 O ATOM 43 CG2 THR A 96 -5.237 -6.458 -0.103 1.00 61.33 C ATOM 0 H THR A 96 -3.945 -5.454 -4.138 1.00 24.43 H new ATOM 0 HA THR A 96 -3.370 -6.685 -1.720 1.00 52.53 H new ATOM 0 HB THR A 96 -6.019 -7.567 -1.753 1.00 31.13 H new ATOM 0 HG1 THR A 96 -7.210 -5.563 -1.506 1.00 4.15 H new ATOM 0 HG21 THR A 96 -6.176 -6.467 0.451 1.00 61.33 H new ATOM 0 HG22 THR A 96 -4.609 -7.283 0.233 1.00 61.33 H new ATOM 0 HG23 THR A 96 -4.721 -5.514 0.074 1.00 61.33 H new ATOM 51 N ARG A 97 -3.326 -8.747 -3.099 1.00 11.34 N ATOM 52 CA ARG A 97 -3.222 -9.937 -3.934 1.00 34.23 C ATOM 53 C ARG A 97 -3.137 -9.560 -5.410 1.00 32.22 C ATOM 54 O ARG A 97 -3.683 -10.251 -6.269 1.00 51.43 O ATOM 55 CB ARG A 97 -4.423 -10.857 -3.700 1.00 5.54 C ATOM 56 CG ARG A 97 -4.178 -12.296 -4.120 1.00 70.44 C ATOM 57 CD ARG A 97 -5.368 -12.866 -4.876 1.00 55.21 C ATOM 58 NE ARG A 97 -5.708 -12.063 -6.048 1.00 64.10 N ATOM 59 CZ ARG A 97 -6.694 -12.365 -6.885 1.00 40.21 C ATOM 60 NH1 ARG A 97 -7.435 -13.445 -6.680 1.00 63.21 N ATOM 61 NH2 ARG A 97 -6.941 -11.585 -7.930 1.00 14.34 N ATOM 0 H ARG A 97 -2.668 -8.720 -2.320 1.00 11.34 H new ATOM 0 HA ARG A 97 -2.309 -10.465 -3.658 1.00 34.23 H new ATOM 0 HB2 ARG A 97 -4.686 -10.836 -2.642 1.00 5.54 H new ATOM 0 HB3 ARG A 97 -5.280 -10.468 -4.249 1.00 5.54 H new ATOM 0 HG2 ARG A 97 -3.289 -12.346 -4.748 1.00 70.44 H new ATOM 0 HG3 ARG A 97 -3.980 -12.905 -3.238 1.00 70.44 H new ATOM 0 HD2 ARG A 97 -5.144 -13.886 -5.188 1.00 55.21 H new ATOM 0 HD3 ARG A 97 -6.229 -12.918 -4.210 1.00 55.21 H new ATOM 0 HE ARG A 97 -5.158 -11.224 -6.234 1.00 64.10 H new ATOM 0 HH11 ARG A 97 -7.249 -14.047 -5.878 1.00 63.21 H new ATOM 0 HH12 ARG A 97 -8.192 -13.674 -7.325 1.00 63.21 H new ATOM 0 HH21 ARG A 97 -6.373 -10.753 -8.091 1.00 14.34 H new ATOM 0 HH22 ARG A 97 -7.698 -11.818 -8.572 1.00 14.34 H new ATOM 75 N ASN A 98 -2.449 -8.460 -5.695 1.00 41.44 N ATOM 76 CA ASN A 98 -2.293 -7.990 -7.067 1.00 51.03 C ATOM 77 C ASN A 98 -0.826 -8.009 -7.486 1.00 31.44 C ATOM 78 O ASN A 98 -0.427 -8.788 -8.352 1.00 12.50 O ATOM 79 CB ASN A 98 -2.857 -6.575 -7.211 1.00 75.12 C ATOM 80 CG ASN A 98 -4.164 -6.549 -7.980 1.00 34.41 C ATOM 81 OD1 ASN A 98 -4.228 -6.977 -9.133 1.00 20.35 O ATOM 82 ND2 ASN A 98 -5.215 -6.046 -7.343 1.00 53.43 N ATOM 0 H ASN A 98 -1.990 -7.877 -4.995 1.00 41.44 H new ATOM 0 HA ASN A 98 -2.848 -8.664 -7.720 1.00 51.03 H new ATOM 0 HB2 ASN A 98 -3.013 -6.146 -6.221 1.00 75.12 H new ATOM 0 HB3 ASN A 98 -2.127 -5.946 -7.720 1.00 75.12 H new ATOM 0 HD21 ASN A 98 -6.121 -6.003 -7.809 1.00 53.43 H new ATOM 0 HD22 ASN A 98 -5.116 -5.703 -6.388 1.00 53.43 H new ATOM 89 N SER A 99 -0.028 -7.148 -6.863 1.00 45.04 N ATOM 90 CA SER A 99 1.395 -7.064 -7.173 1.00 51.50 C ATOM 91 C SER A 99 2.131 -6.237 -6.123 1.00 23.31 C ATOM 92 O SER A 99 2.521 -5.097 -6.375 1.00 12.55 O ATOM 93 CB SER A 99 1.601 -6.449 -8.559 1.00 3.13 C ATOM 94 OG SER A 99 2.821 -6.885 -9.134 1.00 33.42 O ATOM 0 H SER A 99 -0.342 -6.499 -6.141 1.00 45.04 H new ATOM 0 HA SER A 99 1.804 -8.074 -7.167 1.00 51.50 H new ATOM 0 HB2 SER A 99 0.770 -6.723 -9.209 1.00 3.13 H new ATOM 0 HB3 SER A 99 1.600 -5.362 -8.482 1.00 3.13 H new ATOM 0 HG SER A 99 3.570 -6.592 -8.574 1.00 33.42 H new ATOM 100 N CYS A 100 2.319 -6.821 -4.944 1.00 73.52 N ATOM 101 CA CYS A 100 3.007 -6.141 -3.854 1.00 64.50 C ATOM 102 C CYS A 100 4.114 -5.237 -4.390 1.00 14.14 C ATOM 103 O CYS A 100 4.237 -4.081 -3.984 1.00 51.01 O ATOM 104 CB CYS A 100 3.596 -7.163 -2.879 1.00 2.10 C ATOM 105 SG CYS A 100 2.612 -7.398 -1.364 1.00 50.02 S ATOM 0 H CYS A 100 2.004 -7.765 -4.719 1.00 73.52 H new ATOM 0 HA CYS A 100 2.280 -5.523 -3.327 1.00 64.50 H new ATOM 0 HB2 CYS A 100 3.693 -8.122 -3.389 1.00 2.10 H new ATOM 0 HB3 CYS A 100 4.601 -6.847 -2.601 1.00 2.10 H new ATOM 110 N LYS A 101 4.916 -5.771 -5.304 1.00 23.23 N ATOM 111 CA LYS A 101 6.012 -5.014 -5.897 1.00 53.24 C ATOM 112 C LYS A 101 6.139 -5.318 -7.387 1.00 10.23 C ATOM 113 O LYS A 101 5.830 -6.416 -7.849 1.00 63.22 O ATOM 114 CB LYS A 101 7.327 -5.337 -5.186 1.00 23.43 C ATOM 115 CG LYS A 101 7.917 -6.681 -5.578 1.00 75.21 C ATOM 116 CD LYS A 101 9.075 -6.520 -6.547 1.00 65.35 C ATOM 117 CE LYS A 101 10.258 -5.823 -5.892 1.00 54.21 C ATOM 118 NZ LYS A 101 10.629 -6.459 -4.598 1.00 13.54 N ATOM 0 H LYS A 101 4.828 -6.726 -5.651 1.00 23.23 H new ATOM 0 HA LYS A 101 5.794 -3.953 -5.777 1.00 53.24 H new ATOM 0 HB2 LYS A 101 8.052 -4.553 -5.407 1.00 23.43 H new ATOM 0 HB3 LYS A 101 7.161 -5.323 -4.109 1.00 23.43 H new ATOM 0 HG2 LYS A 101 8.259 -7.204 -4.685 1.00 75.21 H new ATOM 0 HG3 LYS A 101 7.144 -7.300 -6.033 1.00 75.21 H new ATOM 0 HD2 LYS A 101 9.385 -7.500 -6.911 1.00 65.35 H new ATOM 0 HD3 LYS A 101 8.748 -5.946 -7.414 1.00 65.35 H new ATOM 0 HE2 LYS A 101 11.113 -5.848 -6.567 1.00 54.21 H new ATOM 0 HE3 LYS A 101 10.014 -4.774 -5.724 1.00 54.21 H new ATOM 0 HZ1 LYS A 101 11.664 -6.463 -4.497 1.00 13.54 H new ATOM 0 HZ2 LYS A 101 10.207 -5.922 -3.814 1.00 13.54 H new ATOM 0 HZ3 LYS A 101 10.275 -7.437 -4.578 1.00 13.54 H new ATOM 132 N PRO A 102 6.606 -4.324 -8.157 1.00 14.43 N ATOM 133 CA PRO A 102 6.786 -4.462 -9.605 1.00 23.02 C ATOM 134 C PRO A 102 7.931 -5.405 -9.959 1.00 21.14 C ATOM 135 O PRO A 102 8.952 -4.982 -10.501 1.00 14.34 O ATOM 136 CB PRO A 102 7.108 -3.036 -10.060 1.00 72.41 C ATOM 137 CG PRO A 102 7.689 -2.377 -8.857 1.00 42.35 C ATOM 138 CD PRO A 102 6.993 -2.988 -7.673 1.00 4.12 C ATOM 0 HA PRO A 102 5.906 -4.889 -10.086 1.00 23.02 H new ATOM 0 HB2 PRO A 102 7.813 -3.035 -10.891 1.00 72.41 H new ATOM 0 HB3 PRO A 102 6.212 -2.518 -10.402 1.00 72.41 H new ATOM 0 HG2 PRO A 102 8.765 -2.541 -8.804 1.00 42.35 H new ATOM 0 HG3 PRO A 102 7.532 -1.299 -8.888 1.00 42.35 H new ATOM 0 HD2 PRO A 102 7.652 -3.050 -6.807 1.00 4.12 H new ATOM 0 HD3 PRO A 102 6.124 -2.403 -7.371 1.00 4.12 H new ATOM 146 N ALA A 103 7.754 -6.685 -9.649 1.00 23.32 N ATOM 147 CA ALA A 103 8.772 -7.689 -9.937 1.00 12.53 C ATOM 148 C ALA A 103 8.478 -8.994 -9.205 1.00 41.12 C ATOM 149 O ALA A 103 8.893 -10.067 -9.641 1.00 21.41 O ATOM 150 CB ALA A 103 10.150 -7.167 -9.557 1.00 13.13 C ATOM 0 H ALA A 103 6.916 -7.052 -9.199 1.00 23.32 H new ATOM 0 HA ALA A 103 8.755 -7.892 -11.008 1.00 12.53 H new ATOM 0 HB1 ALA A 103 10.900 -7.926 -9.777 1.00 13.13 H new ATOM 0 HB2 ALA A 103 10.368 -6.265 -10.129 1.00 13.13 H new ATOM 0 HB3 ALA A 103 10.170 -6.935 -8.492 1.00 13.13 H new ATOM 156 N ALA A 104 7.761 -8.894 -8.091 1.00 33.01 N ATOM 157 CA ALA A 104 7.411 -10.067 -7.300 1.00 33.20 C ATOM 158 C ALA A 104 6.407 -9.714 -6.208 1.00 10.52 C ATOM 159 O ALA A 104 5.572 -8.827 -6.383 1.00 1.43 O ATOM 160 CB ALA A 104 8.661 -10.685 -6.691 1.00 34.12 C ATOM 0 H ALA A 104 7.411 -8.012 -7.716 1.00 33.01 H new ATOM 0 HA ALA A 104 6.945 -10.796 -7.963 1.00 33.20 H new ATOM 0 HB1 ALA A 104 8.385 -11.560 -6.103 1.00 34.12 H new ATOM 0 HB2 ALA A 104 9.344 -10.983 -7.486 1.00 34.12 H new ATOM 0 HB3 ALA A 104 9.151 -9.955 -6.047 1.00 34.12 H new ATOM 166 N ALA A 105 6.494 -10.413 -5.081 1.00 61.44 N ATOM 167 CA ALA A 105 5.594 -10.172 -3.960 1.00 41.15 C ATOM 168 C ALA A 105 6.355 -9.643 -2.750 1.00 1.24 C ATOM 169 O ALA A 105 6.830 -10.415 -1.917 1.00 42.14 O ATOM 170 CB ALA A 105 4.846 -11.447 -3.600 1.00 51.23 C ATOM 0 H ALA A 105 7.179 -11.151 -4.920 1.00 61.44 H new ATOM 0 HA ALA A 105 4.872 -9.414 -4.262 1.00 41.15 H new ATOM 0 HB1 ALA A 105 4.178 -11.252 -2.761 1.00 51.23 H new ATOM 0 HB2 ALA A 105 4.263 -11.782 -4.458 1.00 51.23 H new ATOM 0 HB3 ALA A 105 5.560 -12.222 -3.322 1.00 51.23 H new ATOM 176 N ALA A 106 6.468 -8.322 -2.658 1.00 54.31 N ATOM 177 CA ALA A 106 7.170 -7.690 -1.548 1.00 51.11 C ATOM 178 C ALA A 106 6.598 -6.307 -1.253 1.00 24.33 C ATOM 179 O ALA A 106 7.157 -5.292 -1.668 1.00 40.50 O ATOM 180 CB ALA A 106 8.658 -7.594 -1.851 1.00 71.30 C ATOM 0 H ALA A 106 6.082 -7.668 -3.339 1.00 54.31 H new ATOM 0 HA ALA A 106 7.030 -8.309 -0.662 1.00 51.11 H new ATOM 0 HB1 ALA A 106 9.170 -7.120 -1.014 1.00 71.30 H new ATOM 0 HB2 ALA A 106 9.063 -8.594 -2.005 1.00 71.30 H new ATOM 0 HB3 ALA A 106 8.808 -6.999 -2.752 1.00 71.30 H new ATOM 186 N CYS A 107 5.482 -6.275 -0.533 1.00 74.24 N ATOM 187 CA CYS A 107 4.833 -5.017 -0.183 1.00 20.51 C ATOM 188 C CYS A 107 5.811 -4.078 0.517 1.00 13.11 C ATOM 189 O CYS A 107 6.891 -4.490 0.939 1.00 24.41 O ATOM 190 CB CYS A 107 3.624 -5.277 0.718 1.00 51.30 C ATOM 191 SG CYS A 107 2.303 -6.250 -0.073 1.00 15.02 S ATOM 0 H CYS A 107 5.008 -7.106 -0.180 1.00 74.24 H new ATOM 0 HA CYS A 107 4.496 -4.541 -1.104 1.00 20.51 H new ATOM 0 HB2 CYS A 107 3.958 -5.799 1.615 1.00 51.30 H new ATOM 0 HB3 CYS A 107 3.213 -4.321 1.041 1.00 51.30 H new ATOM 196 N CYS A 108 5.423 -2.812 0.637 1.00 23.51 N ATOM 197 CA CYS A 108 6.264 -1.813 1.285 1.00 31.12 C ATOM 198 C CYS A 108 5.516 -1.131 2.427 1.00 31.22 C ATOM 199 O CYS A 108 6.128 -0.575 3.339 1.00 20.23 O ATOM 200 CB CYS A 108 6.726 -0.768 0.268 1.00 25.00 C ATOM 201 SG CYS A 108 6.460 -1.251 -1.468 1.00 75.10 S ATOM 0 H CYS A 108 4.532 -2.454 0.294 1.00 23.51 H new ATOM 0 HA CYS A 108 7.136 -2.320 1.697 1.00 31.12 H new ATOM 0 HB2 CYS A 108 6.199 0.167 0.459 1.00 25.00 H new ATOM 0 HB3 CYS A 108 7.787 -0.572 0.421 1.00 25.00 H new ATOM 206 N ASP A 109 4.190 -1.179 2.370 1.00 54.43 N ATOM 207 CA ASP A 109 3.357 -0.567 3.399 1.00 4.03 C ATOM 208 C ASP A 109 3.806 -1.003 4.791 1.00 74.34 C ATOM 209 O ASP A 109 3.949 -2.192 5.079 1.00 15.43 O ATOM 210 CB ASP A 109 1.889 -0.936 3.184 1.00 72.11 C ATOM 211 CG ASP A 109 0.966 0.260 3.312 1.00 3.11 C ATOM 212 OD1 ASP A 109 1.068 1.181 2.475 1.00 45.15 O ATOM 213 OD2 ASP A 109 0.142 0.275 4.249 1.00 14.05 O ATOM 0 H ASP A 109 3.668 -1.636 1.622 1.00 54.43 H new ATOM 0 HA ASP A 109 3.465 0.515 3.324 1.00 4.03 H new ATOM 0 HB2 ASP A 109 1.770 -1.379 2.195 1.00 72.11 H new ATOM 0 HB3 ASP A 109 1.598 -1.695 3.910 1.00 72.11 H new ATOM 218 N PRO A 110 4.034 -0.021 5.674 1.00 3.43 N ATOM 219 CA PRO A 110 4.470 -0.279 7.050 1.00 44.41 C ATOM 220 C PRO A 110 3.374 -0.917 7.896 1.00 72.05 C ATOM 221 O PRO A 110 3.608 -1.907 8.588 1.00 2.22 O ATOM 222 CB PRO A 110 4.812 1.116 7.581 1.00 32.22 C ATOM 223 CG PRO A 110 3.986 2.046 6.761 1.00 2.23 C ATOM 224 CD PRO A 110 3.884 1.418 5.399 1.00 42.21 C ATOM 0 HA PRO A 110 5.303 -0.981 7.089 1.00 44.41 H new ATOM 0 HB2 PRO A 110 4.574 1.205 8.641 1.00 32.22 H new ATOM 0 HB3 PRO A 110 5.875 1.331 7.473 1.00 32.22 H new ATOM 0 HG2 PRO A 110 2.999 2.183 7.202 1.00 2.23 H new ATOM 0 HG3 PRO A 110 4.449 3.031 6.703 1.00 2.23 H new ATOM 0 HD2 PRO A 110 2.927 1.639 4.925 1.00 42.21 H new ATOM 0 HD3 PRO A 110 4.663 1.782 4.729 1.00 42.21 H new ATOM 232 N ALA A 111 2.176 -0.344 7.834 1.00 61.34 N ATOM 233 CA ALA A 111 1.043 -0.860 8.592 1.00 51.51 C ATOM 234 C ALA A 111 0.592 -2.213 8.054 1.00 70.14 C ATOM 235 O ALA A 111 0.071 -3.044 8.796 1.00 34.52 O ATOM 236 CB ALA A 111 -0.109 0.134 8.560 1.00 71.13 C ATOM 0 H ALA A 111 1.965 0.477 7.267 1.00 61.34 H new ATOM 0 HA ALA A 111 1.361 -0.998 9.625 1.00 51.51 H new ATOM 0 HB1 ALA A 111 -0.949 -0.264 9.130 1.00 71.13 H new ATOM 0 HB2 ALA A 111 0.213 1.078 8.999 1.00 71.13 H new ATOM 0 HB3 ALA A 111 -0.417 0.300 7.528 1.00 71.13 H new ATOM 242 N ALA A 112 0.796 -2.427 6.758 1.00 74.11 N ATOM 243 CA ALA A 112 0.411 -3.680 6.121 1.00 70.41 C ATOM 244 C ALA A 112 1.587 -4.650 6.062 1.00 13.22 C ATOM 245 O ALA A 112 2.710 -4.300 6.423 1.00 23.32 O ATOM 246 CB ALA A 112 -0.129 -3.418 4.723 1.00 15.10 C ATOM 0 H ALA A 112 1.226 -1.749 6.129 1.00 74.11 H new ATOM 0 HA ALA A 112 -0.375 -4.138 6.722 1.00 70.41 H new ATOM 0 HB1 ALA A 112 -0.412 -4.363 4.259 1.00 15.10 H new ATOM 0 HB2 ALA A 112 -1.002 -2.768 4.786 1.00 15.10 H new ATOM 0 HB3 ALA A 112 0.640 -2.935 4.121 1.00 15.10 H new ATOM 252 N SER A 113 1.320 -5.869 5.606 1.00 71.43 N ATOM 253 CA SER A 113 2.355 -6.891 5.504 1.00 5.02 C ATOM 254 C SER A 113 1.862 -8.086 4.694 1.00 31.25 C ATOM 255 O SER A 113 0.924 -8.777 5.094 1.00 50.12 O ATOM 256 CB SER A 113 2.788 -7.349 6.898 1.00 3.23 C ATOM 257 OG SER A 113 3.399 -8.627 6.849 1.00 52.42 O ATOM 0 H SER A 113 0.395 -6.173 5.301 1.00 71.43 H new ATOM 0 HA SER A 113 3.212 -6.455 4.990 1.00 5.02 H new ATOM 0 HB2 SER A 113 3.485 -6.626 7.322 1.00 3.23 H new ATOM 0 HB3 SER A 113 1.922 -7.382 7.559 1.00 3.23 H new ATOM 0 HG SER A 113 3.668 -8.896 7.752 1.00 52.42 H new ATOM 263 N CYS A 114 2.501 -8.324 3.554 1.00 74.32 N ATOM 264 CA CYS A 114 2.128 -9.435 2.686 1.00 43.22 C ATOM 265 C CYS A 114 2.244 -10.765 3.424 1.00 21.14 C ATOM 266 O CYS A 114 2.481 -10.798 4.632 1.00 4.01 O ATOM 267 CB CYS A 114 3.013 -9.453 1.438 1.00 64.01 C ATOM 268 SG CYS A 114 2.781 -8.018 0.341 1.00 42.54 S ATOM 0 H CYS A 114 3.280 -7.763 3.209 1.00 74.32 H new ATOM 0 HA CYS A 114 1.089 -9.296 2.386 1.00 43.22 H new ATOM 0 HB2 CYS A 114 4.057 -9.495 1.747 1.00 64.01 H new ATOM 0 HB3 CYS A 114 2.810 -10.364 0.875 1.00 64.01 H new ATOM 273 N TYR A 115 2.075 -11.859 2.691 1.00 62.35 N ATOM 274 CA TYR A 115 2.158 -13.192 3.275 1.00 24.35 C ATOM 275 C TYR A 115 3.047 -14.103 2.433 1.00 54.53 C ATOM 276 O TYR A 115 2.734 -14.400 1.279 1.00 5.13 O ATOM 277 CB TYR A 115 0.762 -13.803 3.406 1.00 1.35 C ATOM 278 CG TYR A 115 0.767 -15.214 3.950 1.00 54.33 C ATOM 279 CD1 TYR A 115 1.016 -16.299 3.118 1.00 11.44 C ATOM 280 CD2 TYR A 115 0.522 -15.462 5.295 1.00 44.20 C ATOM 281 CE1 TYR A 115 1.020 -17.589 3.610 1.00 22.45 C ATOM 282 CE2 TYR A 115 0.526 -16.749 5.796 1.00 22.21 C ATOM 283 CZ TYR A 115 0.775 -17.810 4.950 1.00 41.42 C ATOM 284 OH TYR A 115 0.780 -19.094 5.444 1.00 11.21 O ATOM 0 H TYR A 115 1.879 -11.849 1.690 1.00 62.35 H new ATOM 0 HA TYR A 115 2.601 -13.098 4.267 1.00 24.35 H new ATOM 0 HB2 TYR A 115 0.159 -13.173 4.059 1.00 1.35 H new ATOM 0 HB3 TYR A 115 0.281 -13.801 2.428 1.00 1.35 H new ATOM 0 HD1 TYR A 115 1.210 -16.130 2.069 1.00 11.44 H new ATOM 0 HD2 TYR A 115 0.325 -14.634 5.960 1.00 44.20 H new ATOM 0 HE1 TYR A 115 1.214 -18.421 2.949 1.00 22.45 H new ATOM 0 HE2 TYR A 115 0.335 -16.924 6.845 1.00 22.21 H new ATOM 0 HH TYR A 115 0.591 -19.075 6.405 1.00 11.21 H new ATOM 294 N CYS A 116 4.156 -14.543 3.018 1.00 54.43 N ATOM 295 CA CYS A 116 5.091 -15.419 2.323 1.00 32.34 C ATOM 296 C CYS A 116 4.510 -16.822 2.171 1.00 25.42 C ATOM 297 O CYS A 116 4.199 -17.487 3.160 1.00 51.14 O ATOM 298 CB CYS A 116 6.419 -15.484 3.080 1.00 61.21 C ATOM 299 SG CYS A 116 7.168 -13.856 3.409 1.00 34.30 S ATOM 0 H CYS A 116 4.429 -14.307 3.972 1.00 54.43 H new ATOM 0 HA CYS A 116 5.267 -15.008 1.329 1.00 32.34 H new ATOM 0 HB2 CYS A 116 6.260 -15.997 4.028 1.00 61.21 H new ATOM 0 HB3 CYS A 116 7.123 -16.087 2.506 1.00 61.21 H new ATOM 304 N ARG A 117 4.369 -17.266 0.927 1.00 73.25 N ATOM 305 CA ARG A 117 3.825 -18.589 0.644 1.00 23.34 C ATOM 306 C ARG A 117 4.930 -19.551 0.216 1.00 50.44 C ATOM 307 O ARG A 117 4.854 -20.753 0.469 1.00 72.13 O ATOM 308 CB ARG A 117 2.757 -18.503 -0.447 1.00 62.24 C ATOM 309 CG ARG A 117 2.683 -17.143 -1.121 1.00 43.22 C ATOM 310 CD ARG A 117 3.767 -16.984 -2.176 1.00 60.00 C ATOM 311 NE ARG A 117 3.318 -17.427 -3.493 1.00 70.31 N ATOM 312 CZ ARG A 117 2.410 -16.781 -4.216 1.00 31.21 C ATOM 313 NH1 ARG A 117 1.857 -15.669 -3.752 1.00 4.12 N ATOM 314 NH2 ARG A 117 2.053 -17.247 -5.406 1.00 21.41 N ATOM 0 H ARG A 117 4.624 -16.729 0.098 1.00 73.25 H new ATOM 0 HA ARG A 117 3.369 -18.970 1.558 1.00 23.34 H new ATOM 0 HB2 ARG A 117 2.959 -19.263 -1.202 1.00 62.24 H new ATOM 0 HB3 ARG A 117 1.785 -18.737 -0.012 1.00 62.24 H new ATOM 0 HG2 ARG A 117 1.704 -17.017 -1.582 1.00 43.22 H new ATOM 0 HG3 ARG A 117 2.785 -16.358 -0.371 1.00 43.22 H new ATOM 0 HD2 ARG A 117 4.070 -15.938 -2.229 1.00 60.00 H new ATOM 0 HD3 ARG A 117 4.646 -17.557 -1.881 1.00 60.00 H new ATOM 0 HE ARG A 117 3.724 -18.279 -3.879 1.00 70.31 H new ATOM 0 HH11 ARG A 117 2.129 -15.307 -2.838 1.00 4.12 H new ATOM 0 HH12 ARG A 117 1.160 -15.175 -4.309 1.00 4.12 H new ATOM 0 HH21 ARG A 117 2.476 -18.102 -5.767 1.00 21.41 H new ATOM 0 HH22 ARG A 117 1.356 -16.750 -5.960 1.00 21.41 H new ATOM 328 N PHE A 118 5.956 -19.012 -0.435 1.00 72.45 N ATOM 329 CA PHE A 118 7.076 -19.822 -0.901 1.00 74.21 C ATOM 330 C PHE A 118 6.784 -20.413 -2.277 1.00 43.05 C ATOM 331 O PHE A 118 7.686 -20.571 -3.101 1.00 53.22 O ATOM 332 CB PHE A 118 7.370 -20.945 0.096 1.00 2.42 C ATOM 333 CG PHE A 118 8.818 -21.343 0.140 1.00 74.33 C ATOM 334 CD1 PHE A 118 9.800 -20.405 0.412 1.00 64.34 C ATOM 335 CD2 PHE A 118 9.196 -22.656 -0.092 1.00 75.10 C ATOM 336 CE1 PHE A 118 11.133 -20.769 0.453 1.00 43.23 C ATOM 337 CE2 PHE A 118 10.527 -23.026 -0.052 1.00 13.42 C ATOM 338 CZ PHE A 118 11.497 -22.081 0.220 1.00 51.43 C ATOM 0 H PHE A 118 6.035 -18.018 -0.652 1.00 72.45 H new ATOM 0 HA PHE A 118 7.951 -19.177 -0.980 1.00 74.21 H new ATOM 0 HB2 PHE A 118 7.058 -20.628 1.091 1.00 2.42 H new ATOM 0 HB3 PHE A 118 6.769 -21.817 -0.163 1.00 2.42 H new ATOM 0 HD1 PHE A 118 9.521 -19.378 0.594 1.00 64.34 H new ATOM 0 HD2 PHE A 118 8.442 -23.399 -0.307 1.00 75.10 H new ATOM 0 HE1 PHE A 118 11.889 -20.028 0.667 1.00 43.23 H new ATOM 0 HE2 PHE A 118 10.808 -24.053 -0.233 1.00 13.42 H new ATOM 0 HZ PHE A 118 12.538 -22.367 0.250 1.00 51.43 H new ATOM 348 N PHE A 119 5.519 -20.738 -2.519 1.00 73.33 N ATOM 349 CA PHE A 119 5.107 -21.313 -3.795 1.00 25.32 C ATOM 350 C PHE A 119 5.746 -20.563 -4.960 1.00 72.54 C ATOM 351 O PHE A 119 6.149 -21.167 -5.955 1.00 32.44 O ATOM 352 CB PHE A 119 3.583 -21.280 -3.926 1.00 4.14 C ATOM 353 CG PHE A 119 3.021 -22.447 -4.686 1.00 44.33 C ATOM 354 CD1 PHE A 119 3.148 -22.518 -6.064 1.00 71.22 C ATOM 355 CD2 PHE A 119 2.366 -23.472 -4.023 1.00 40.14 C ATOM 356 CE1 PHE A 119 2.632 -23.591 -6.767 1.00 42.33 C ATOM 357 CE2 PHE A 119 1.849 -24.547 -4.721 1.00 73.01 C ATOM 358 CZ PHE A 119 1.981 -24.606 -6.095 1.00 12.13 C ATOM 0 H PHE A 119 4.761 -20.613 -1.848 1.00 73.33 H new ATOM 0 HA PHE A 119 5.444 -22.349 -3.824 1.00 25.32 H new ATOM 0 HB2 PHE A 119 3.141 -21.259 -2.930 1.00 4.14 H new ATOM 0 HB3 PHE A 119 3.289 -20.356 -4.425 1.00 4.14 H new ATOM 0 HD1 PHE A 119 3.656 -21.726 -6.595 1.00 71.22 H new ATOM 0 HD2 PHE A 119 2.258 -23.431 -2.949 1.00 40.14 H new ATOM 0 HE1 PHE A 119 2.738 -23.635 -7.841 1.00 42.33 H new ATOM 0 HE2 PHE A 119 1.342 -25.341 -4.193 1.00 73.01 H new ATOM 0 HZ PHE A 119 1.576 -25.444 -6.642 1.00 12.13 H new ATOM 368 N ARG A 120 5.833 -19.244 -4.830 1.00 45.22 N ATOM 369 CA ARG A 120 6.421 -18.411 -5.873 1.00 14.44 C ATOM 370 C ARG A 120 7.711 -17.758 -5.385 1.00 31.22 C ATOM 371 O ARG A 120 8.408 -17.090 -6.149 1.00 32.25 O ATOM 372 CB ARG A 120 5.428 -17.334 -6.314 1.00 73.04 C ATOM 373 CG ARG A 120 5.478 -16.074 -5.466 1.00 42.21 C ATOM 374 CD ARG A 120 6.311 -14.988 -6.130 1.00 70.41 C ATOM 375 NE ARG A 120 5.571 -13.736 -6.264 1.00 65.20 N ATOM 376 CZ ARG A 120 4.550 -13.571 -7.097 1.00 71.40 C ATOM 377 NH1 ARG A 120 4.149 -14.574 -7.866 1.00 33.53 N ATOM 378 NH2 ARG A 120 3.927 -12.402 -7.162 1.00 2.50 N ATOM 0 H ARG A 120 5.504 -18.729 -4.013 1.00 45.22 H new ATOM 0 HA ARG A 120 6.657 -19.050 -6.724 1.00 14.44 H new ATOM 0 HB2 ARG A 120 5.628 -17.071 -7.353 1.00 73.04 H new ATOM 0 HB3 ARG A 120 4.419 -17.746 -6.278 1.00 73.04 H new ATOM 0 HG2 ARG A 120 4.466 -15.706 -5.299 1.00 42.21 H new ATOM 0 HG3 ARG A 120 5.898 -16.309 -4.488 1.00 42.21 H new ATOM 0 HD2 ARG A 120 7.214 -14.815 -5.544 1.00 70.41 H new ATOM 0 HD3 ARG A 120 6.630 -15.328 -7.115 1.00 70.41 H new ATOM 0 HE ARG A 120 5.854 -12.945 -5.686 1.00 65.20 H new ATOM 0 HH11 ARG A 120 4.625 -15.475 -7.819 1.00 33.53 H new ATOM 0 HH12 ARG A 120 3.365 -14.445 -8.505 1.00 33.53 H new ATOM 0 HH21 ARG A 120 4.232 -11.628 -6.572 1.00 2.50 H new ATOM 0 HH22 ARG A 120 3.143 -12.277 -7.802 1.00 2.50 H new ATOM 392 N SER A 121 8.022 -17.957 -4.108 1.00 1.52 N ATOM 393 CA SER A 121 9.226 -17.384 -3.517 1.00 20.13 C ATOM 394 C SER A 121 9.042 -15.894 -3.244 1.00 32.42 C ATOM 395 O SER A 121 9.825 -15.066 -3.707 1.00 10.11 O ATOM 396 CB SER A 121 10.426 -17.600 -4.441 1.00 31.31 C ATOM 397 OG SER A 121 10.297 -18.809 -5.169 1.00 65.21 O ATOM 0 H SER A 121 7.457 -18.510 -3.463 1.00 1.52 H new ATOM 0 HA SER A 121 9.411 -17.889 -2.569 1.00 20.13 H new ATOM 0 HB2 SER A 121 10.512 -16.762 -5.133 1.00 31.31 H new ATOM 0 HB3 SER A 121 11.343 -17.622 -3.852 1.00 31.31 H new ATOM 0 HG SER A 121 11.075 -18.924 -5.753 1.00 65.21 H new ATOM 403 N ALA A 122 8.000 -15.562 -2.488 1.00 60.14 N ATOM 404 CA ALA A 122 7.713 -14.173 -2.151 1.00 72.44 C ATOM 405 C ALA A 122 6.504 -14.071 -1.227 1.00 60.44 C ATOM 406 O ALA A 122 5.924 -15.084 -0.833 1.00 53.53 O ATOM 407 CB ALA A 122 7.483 -13.360 -3.416 1.00 73.15 C ATOM 0 H ALA A 122 7.341 -16.236 -2.098 1.00 60.14 H new ATOM 0 HA ALA A 122 8.576 -13.767 -1.623 1.00 72.44 H new ATOM 0 HB1 ALA A 122 7.270 -12.325 -3.149 1.00 73.15 H new ATOM 0 HB2 ALA A 122 8.376 -13.397 -4.040 1.00 73.15 H new ATOM 0 HB3 ALA A 122 6.638 -13.774 -3.966 1.00 73.15 H new ATOM 413 N CYS A 123 6.129 -12.844 -0.884 1.00 43.43 N ATOM 414 CA CYS A 123 4.990 -12.609 -0.005 1.00 41.34 C ATOM 415 C CYS A 123 3.953 -11.720 -0.685 1.00 51.53 C ATOM 416 O CYS A 123 4.204 -10.543 -0.947 1.00 3.10 O ATOM 417 CB CYS A 123 5.453 -11.963 1.302 1.00 32.23 C ATOM 418 SG CYS A 123 7.014 -12.639 1.953 1.00 3.22 S ATOM 0 H CYS A 123 6.598 -11.996 -1.202 1.00 43.43 H new ATOM 0 HA CYS A 123 4.529 -13.571 0.217 1.00 41.34 H new ATOM 0 HB2 CYS A 123 5.572 -10.891 1.143 1.00 32.23 H new ATOM 0 HB3 CYS A 123 4.673 -12.089 2.053 1.00 32.23 H new ATOM 423 N TYR A 124 2.787 -12.290 -0.968 1.00 62.11 N ATOM 424 CA TYR A 124 1.712 -11.551 -1.619 1.00 43.32 C ATOM 425 C TYR A 124 0.871 -10.797 -0.594 1.00 34.21 C ATOM 426 O TYR A 124 0.660 -11.271 0.523 1.00 3.22 O ATOM 427 CB TYR A 124 0.825 -12.502 -2.424 1.00 21.22 C ATOM 428 CG TYR A 124 -0.033 -13.403 -1.564 1.00 45.01 C ATOM 429 CD1 TYR A 124 0.505 -14.526 -0.948 1.00 61.21 C ATOM 430 CD2 TYR A 124 -1.381 -13.130 -1.367 1.00 43.10 C ATOM 431 CE1 TYR A 124 -0.275 -15.352 -0.162 1.00 71.35 C ATOM 432 CE2 TYR A 124 -2.168 -13.950 -0.582 1.00 11.42 C ATOM 433 CZ TYR A 124 -1.611 -15.060 0.018 1.00 41.32 C ATOM 434 OH TYR A 124 -2.391 -15.879 0.801 1.00 71.42 O ATOM 0 H TYR A 124 2.562 -13.262 -0.757 1.00 62.11 H new ATOM 0 HA TYR A 124 2.163 -10.826 -2.296 1.00 43.32 H new ATOM 0 HB2 TYR A 124 0.180 -11.917 -3.079 1.00 21.22 H new ATOM 0 HB3 TYR A 124 1.455 -13.118 -3.065 1.00 21.22 H new ATOM 0 HD1 TYR A 124 1.551 -14.757 -1.086 1.00 61.21 H new ATOM 0 HD2 TYR A 124 -1.821 -12.262 -1.836 1.00 43.10 H new ATOM 0 HE1 TYR A 124 0.159 -16.222 0.309 1.00 71.35 H new ATOM 0 HE2 TYR A 124 -3.214 -13.723 -0.439 1.00 11.42 H new ATOM 0 HH TYR A 124 -3.307 -15.532 0.826 1.00 71.42 H new ATOM 444 N CYS A 125 0.390 -9.621 -0.982 1.00 44.33 N ATOM 445 CA CYS A 125 -0.429 -8.799 -0.099 1.00 70.44 C ATOM 446 C CYS A 125 -1.785 -9.454 0.149 1.00 52.44 C ATOM 447 O CYS A 125 -2.773 -9.127 -0.510 1.00 30.14 O ATOM 448 CB CYS A 125 -0.625 -7.406 -0.701 1.00 22.25 C ATOM 449 SG CYS A 125 0.451 -6.126 0.023 1.00 61.42 S ATOM 0 H CYS A 125 0.553 -9.215 -1.903 1.00 44.33 H new ATOM 0 HA CYS A 125 0.090 -8.705 0.855 1.00 70.44 H new ATOM 0 HB2 CYS A 125 -0.441 -7.456 -1.774 1.00 22.25 H new ATOM 0 HB3 CYS A 125 -1.665 -7.108 -0.570 1.00 22.25 H new ATOM 454 N ARG A 126 -1.824 -10.378 1.102 1.00 33.24 N ATOM 455 CA ARG A 126 -3.058 -11.079 1.437 1.00 12.11 C ATOM 456 C ARG A 126 -4.158 -10.092 1.816 1.00 55.23 C ATOM 457 O ARG A 126 -3.960 -8.878 1.768 1.00 35.21 O ATOM 458 CB ARG A 126 -2.818 -12.058 2.588 1.00 0.51 C ATOM 459 CG ARG A 126 -1.988 -11.474 3.720 1.00 31.41 C ATOM 460 CD ARG A 126 -2.274 -12.176 5.039 1.00 43.12 C ATOM 461 NE ARG A 126 -2.169 -13.628 4.920 1.00 11.33 N ATOM 462 CZ ARG A 126 -2.721 -14.477 5.780 1.00 42.10 C ATOM 463 NH1 ARG A 126 -3.413 -14.021 6.815 1.00 23.42 N ATOM 464 NH2 ARG A 126 -2.581 -15.785 5.605 1.00 54.34 N ATOM 0 H ARG A 126 -1.015 -10.659 1.656 1.00 33.24 H new ATOM 0 HA ARG A 126 -3.380 -11.636 0.557 1.00 12.11 H new ATOM 0 HB2 ARG A 126 -3.780 -12.383 2.984 1.00 0.51 H new ATOM 0 HB3 ARG A 126 -2.317 -12.945 2.201 1.00 0.51 H new ATOM 0 HG2 ARG A 126 -0.929 -11.565 3.480 1.00 31.41 H new ATOM 0 HG3 ARG A 126 -2.203 -10.410 3.819 1.00 31.41 H new ATOM 0 HD2 ARG A 126 -1.575 -11.823 5.797 1.00 43.12 H new ATOM 0 HD3 ARG A 126 -3.275 -11.912 5.381 1.00 43.12 H new ATOM 0 HE ARG A 126 -1.643 -14.011 4.134 1.00 11.33 H new ATOM 0 HH11 ARG A 126 -3.523 -13.016 6.952 1.00 23.42 H new ATOM 0 HH12 ARG A 126 -3.836 -14.675 7.474 1.00 23.42 H new ATOM 0 HH21 ARG A 126 -2.049 -16.139 4.810 1.00 54.34 H new ATOM 0 HH22 ARG A 126 -3.005 -16.436 6.266 1.00 54.34 H new