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= -0.554 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot 52:sc= 1.13 USER MOD Single : A 101 LYS NZ :NH3+ 142:sc= -0.454 (180deg=-2.61!) 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= -0.429 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.205 0.016 -0.046 1.00 30.34 N ATOM 2 CA CYS A 93 2.003 0.030 -1.266 1.00 30.14 C ATOM 3 C CYS A 93 1.189 -0.474 -2.454 1.00 30.12 C ATOM 4 O CYS A 93 1.054 0.215 -3.465 1.00 64.11 O ATOM 5 CB CYS A 93 3.256 -0.830 -1.090 1.00 61.22 C ATOM 6 SG CYS A 93 4.663 -0.315 -2.126 1.00 52.54 S ATOM 0 HA CYS A 93 2.302 1.059 -1.464 1.00 30.14 H new ATOM 0 HB2 CYS A 93 3.559 -0.801 -0.043 1.00 61.22 H new ATOM 0 HB3 CYS A 93 3.008 -1.866 -1.321 1.00 61.22 H new ATOM 11 N VAL A 94 0.648 -1.681 -2.324 1.00 35.21 N ATOM 12 CA VAL A 94 -0.154 -2.278 -3.385 1.00 55.34 C ATOM 13 C VAL A 94 -1.611 -2.423 -2.958 1.00 64.41 C ATOM 14 O VAL A 94 -1.945 -2.248 -1.787 1.00 20.11 O ATOM 15 CB VAL A 94 0.391 -3.660 -3.792 1.00 13.34 C ATOM 16 CG1 VAL A 94 -0.359 -4.765 -3.063 1.00 51.24 C ATOM 17 CG2 VAL A 94 0.300 -3.846 -5.299 1.00 12.14 C ATOM 0 H VAL A 94 0.751 -2.265 -1.494 1.00 35.21 H new ATOM 0 HA VAL A 94 -0.095 -1.607 -4.242 1.00 55.34 H new ATOM 0 HB VAL A 94 1.441 -3.716 -3.505 1.00 13.34 H new ATOM 0 HG11 VAL A 94 0.039 -5.734 -3.363 1.00 51.24 H new ATOM 0 HG12 VAL A 94 -0.237 -4.639 -1.987 1.00 51.24 H new ATOM 0 HG13 VAL A 94 -1.418 -4.714 -3.316 1.00 51.24 H new ATOM 0 HG21 VAL A 94 0.689 -4.828 -5.569 1.00 12.14 H new ATOM 0 HG22 VAL A 94 -0.741 -3.770 -5.613 1.00 12.14 H new ATOM 0 HG23 VAL A 94 0.886 -3.074 -5.797 1.00 12.14 H new ATOM 27 N ALA A 95 -2.473 -2.746 -3.916 1.00 72.03 N ATOM 28 CA ALA A 95 -3.894 -2.918 -3.639 1.00 62.10 C ATOM 29 C ALA A 95 -4.133 -4.112 -2.721 1.00 73.34 C ATOM 30 O ALA A 95 -4.325 -3.954 -1.515 1.00 41.32 O ATOM 31 CB ALA A 95 -4.669 -3.084 -4.938 1.00 23.42 C ATOM 0 H ALA A 95 -2.212 -2.894 -4.891 1.00 72.03 H new ATOM 0 HA ALA A 95 -4.251 -2.023 -3.129 1.00 62.10 H new ATOM 0 HB1 ALA A 95 -5.728 -3.211 -4.716 1.00 23.42 H new ATOM 0 HB2 ALA A 95 -4.532 -2.199 -5.559 1.00 23.42 H new ATOM 0 HB3 ALA A 95 -4.302 -3.961 -5.471 1.00 23.42 H new ATOM 37 N THR A 96 -4.122 -5.309 -3.300 1.00 30.20 N ATOM 38 CA THR A 96 -4.340 -6.530 -2.535 1.00 22.24 C ATOM 39 C THR A 96 -4.298 -7.759 -3.436 1.00 10.11 C ATOM 40 O THR A 96 -5.038 -7.847 -4.416 1.00 10.01 O ATOM 41 CB THR A 96 -5.690 -6.496 -1.795 1.00 34.03 C ATOM 42 OG1 THR A 96 -6.508 -5.442 -2.316 1.00 20.21 O ATOM 43 CG2 THR A 96 -5.484 -6.293 -0.301 1.00 73.52 C ATOM 0 H THR A 96 -3.964 -5.458 -4.297 1.00 30.20 H new ATOM 0 HA THR A 96 -3.534 -6.592 -1.803 1.00 22.24 H new ATOM 0 HB THR A 96 -6.188 -7.453 -1.950 1.00 34.03 H new ATOM 0 HG1 THR A 96 -7.365 -5.428 -1.841 1.00 20.21 H new ATOM 0 HG21 THR A 96 -6.452 -6.272 0.200 1.00 73.52 H new ATOM 0 HG22 THR A 96 -4.886 -7.112 0.098 1.00 73.52 H new ATOM 0 HG23 THR A 96 -4.967 -5.349 -0.130 1.00 73.52 H new ATOM 51 N ARG A 97 -3.429 -8.706 -3.098 1.00 3.41 N ATOM 52 CA ARG A 97 -3.291 -9.930 -3.878 1.00 4.33 C ATOM 53 C ARG A 97 -3.163 -9.615 -5.365 1.00 65.13 C ATOM 54 O ARG A 97 -3.743 -10.300 -6.207 1.00 2.43 O ATOM 55 CB ARG A 97 -4.491 -10.848 -3.641 1.00 63.43 C ATOM 56 CG ARG A 97 -4.244 -12.291 -4.052 1.00 41.22 C ATOM 57 CD ARG A 97 -5.447 -12.879 -4.773 1.00 11.53 C ATOM 58 NE ARG A 97 -5.782 -12.128 -5.980 1.00 71.52 N ATOM 59 CZ ARG A 97 -6.748 -12.482 -6.820 1.00 54.35 C ATOM 60 NH1 ARG A 97 -7.472 -13.568 -6.585 1.00 45.14 N ATOM 61 NH2 ARG A 97 -6.993 -11.748 -7.898 1.00 53.43 N ATOM 0 H ARG A 97 -2.810 -8.649 -2.289 1.00 3.41 H new ATOM 0 HA ARG A 97 -2.383 -10.439 -3.553 1.00 4.33 H new ATOM 0 HB2 ARG A 97 -4.756 -10.820 -2.584 1.00 63.43 H new ATOM 0 HB3 ARG A 97 -5.347 -10.463 -4.194 1.00 63.43 H new ATOM 0 HG2 ARG A 97 -3.370 -12.341 -4.701 1.00 41.22 H new ATOM 0 HG3 ARG A 97 -4.020 -12.889 -3.168 1.00 41.22 H new ATOM 0 HD2 ARG A 97 -5.240 -13.916 -5.037 1.00 11.53 H new ATOM 0 HD3 ARG A 97 -6.305 -12.886 -4.101 1.00 11.53 H new ATOM 0 HE ARG A 97 -5.245 -11.286 -6.189 1.00 71.52 H new ATOM 0 HH11 ARG A 97 -7.288 -14.134 -5.757 1.00 45.14 H new ATOM 0 HH12 ARG A 97 -8.213 -13.837 -7.232 1.00 45.14 H new ATOM 0 HH21 ARG A 97 -6.439 -10.911 -8.082 1.00 53.43 H new ATOM 0 HH22 ARG A 97 -7.735 -12.020 -8.543 1.00 53.43 H new ATOM 75 N ASN A 98 -2.399 -8.574 -5.681 1.00 62.11 N ATOM 76 CA ASN A 98 -2.195 -8.168 -7.067 1.00 14.10 C ATOM 77 C ASN A 98 -0.714 -8.194 -7.430 1.00 23.33 C ATOM 78 O ASN A 98 -0.248 -9.103 -8.117 1.00 75.13 O ATOM 79 CB ASN A 98 -2.764 -6.766 -7.298 1.00 64.31 C ATOM 80 CG ASN A 98 -4.016 -6.784 -8.153 1.00 51.10 C ATOM 81 OD1 ASN A 98 -3.951 -6.993 -9.364 1.00 72.44 O ATOM 82 ND2 ASN A 98 -5.165 -6.563 -7.524 1.00 44.12 N ATOM 0 H ASN A 98 -1.911 -7.997 -4.996 1.00 62.11 H new ATOM 0 HA ASN A 98 -2.720 -8.877 -7.708 1.00 14.10 H new ATOM 0 HB2 ASN A 98 -2.991 -6.306 -6.336 1.00 64.31 H new ATOM 0 HB3 ASN A 98 -2.008 -6.145 -7.778 1.00 64.31 H new ATOM 0 HD21 ASN A 98 -6.041 -6.562 -8.047 1.00 44.12 H new ATOM 0 HD22 ASN A 98 -5.171 -6.394 -6.518 1.00 44.12 H new ATOM 89 N SER A 99 0.022 -7.191 -6.962 1.00 24.32 N ATOM 90 CA SER A 99 1.451 -7.097 -7.239 1.00 71.32 C ATOM 91 C SER A 99 2.159 -6.274 -6.167 1.00 64.54 C ATOM 92 O SER A 99 2.559 -5.135 -6.406 1.00 41.53 O ATOM 93 CB SER A 99 1.685 -6.472 -8.616 1.00 34.12 C ATOM 94 OG SER A 99 1.320 -5.103 -8.623 1.00 12.25 O ATOM 0 H SER A 99 -0.347 -6.432 -6.389 1.00 24.32 H new ATOM 0 HA SER A 99 1.865 -8.105 -7.231 1.00 71.32 H new ATOM 0 HB2 SER A 99 2.735 -6.573 -8.891 1.00 34.12 H new ATOM 0 HB3 SER A 99 1.106 -7.010 -9.366 1.00 34.12 H new ATOM 0 HG SER A 99 1.761 -4.643 -7.878 1.00 12.25 H new ATOM 100 N CYS A 100 2.312 -6.861 -4.985 1.00 14.23 N ATOM 101 CA CYS A 100 2.971 -6.184 -3.874 1.00 71.14 C ATOM 102 C CYS A 100 4.086 -5.272 -4.378 1.00 53.21 C ATOM 103 O CYS A 100 4.198 -4.120 -3.959 1.00 0.25 O ATOM 104 CB CYS A 100 3.541 -7.209 -2.891 1.00 54.33 C ATOM 105 SG CYS A 100 2.533 -7.440 -1.391 1.00 42.51 S ATOM 0 H CYS A 100 1.989 -7.804 -4.771 1.00 14.23 H new ATOM 0 HA CYS A 100 2.229 -5.572 -3.361 1.00 71.14 H new ATOM 0 HB2 CYS A 100 3.641 -8.168 -3.400 1.00 54.33 H new ATOM 0 HB3 CYS A 100 4.543 -6.897 -2.598 1.00 54.33 H new ATOM 110 N LYS A 101 4.908 -5.795 -5.281 1.00 22.10 N ATOM 111 CA LYS A 101 6.014 -5.029 -5.844 1.00 74.44 C ATOM 112 C LYS A 101 6.170 -5.315 -7.335 1.00 32.24 C ATOM 113 O LYS A 101 5.868 -6.407 -7.817 1.00 33.13 O ATOM 114 CB LYS A 101 7.316 -5.360 -5.112 1.00 11.03 C ATOM 115 CG LYS A 101 7.911 -6.701 -5.504 1.00 60.13 C ATOM 116 CD LYS A 101 9.090 -6.533 -6.448 1.00 21.21 C ATOM 117 CE LYS A 101 10.258 -5.840 -5.763 1.00 21.52 C ATOM 118 NZ LYS A 101 10.594 -6.478 -4.460 1.00 11.04 N ATOM 0 H LYS A 101 4.829 -6.747 -5.639 1.00 22.10 H new ATOM 0 HA LYS A 101 5.792 -3.970 -5.716 1.00 74.44 H new ATOM 0 HB2 LYS A 101 8.046 -4.576 -5.313 1.00 11.03 H new ATOM 0 HB3 LYS A 101 7.130 -5.355 -4.038 1.00 11.03 H new ATOM 0 HG2 LYS A 101 8.233 -7.233 -4.609 1.00 60.13 H new ATOM 0 HG3 LYS A 101 7.146 -7.314 -5.981 1.00 60.13 H new ATOM 0 HD2 LYS A 101 9.408 -7.510 -6.812 1.00 21.21 H new ATOM 0 HD3 LYS A 101 8.781 -5.954 -7.318 1.00 21.21 H new ATOM 0 HE2 LYS A 101 11.130 -5.867 -6.416 1.00 21.52 H new ATOM 0 HE3 LYS A 101 10.013 -4.790 -5.601 1.00 21.52 H new ATOM 0 HZ1 LYS A 101 11.626 -6.486 -4.333 1.00 11.04 H new ATOM 0 HZ2 LYS A 101 10.154 -5.940 -3.686 1.00 11.04 H new ATOM 0 HZ3 LYS A 101 10.237 -7.455 -4.449 1.00 11.04 H new ATOM 132 N PRO A 102 6.654 -4.313 -8.083 1.00 1.12 N ATOM 133 CA PRO A 102 6.863 -4.434 -9.529 1.00 2.13 C ATOM 134 C PRO A 102 8.013 -5.376 -9.871 1.00 55.43 C ATOM 135 O PRO A 102 9.045 -4.948 -10.387 1.00 20.14 O ATOM 136 CB PRO A 102 7.197 -3.004 -9.960 1.00 1.43 C ATOM 137 CG PRO A 102 7.756 -2.360 -8.738 1.00 21.43 C ATOM 138 CD PRO A 102 7.035 -2.984 -7.575 1.00 23.32 C ATOM 0 HA PRO A 102 5.992 -4.853 -10.033 1.00 2.13 H new ATOM 0 HB2 PRO A 102 7.918 -2.995 -10.777 1.00 1.43 H new ATOM 0 HB3 PRO A 102 6.309 -2.479 -10.313 1.00 1.43 H new ATOM 0 HG2 PRO A 102 8.831 -2.527 -8.666 1.00 21.43 H new ATOM 0 HG3 PRO A 102 7.601 -1.281 -8.760 1.00 21.43 H new ATOM 0 HD2 PRO A 102 7.677 -3.058 -6.697 1.00 23.32 H new ATOM 0 HD3 PRO A 102 6.162 -2.400 -7.283 1.00 23.32 H new ATOM 146 N ALA A 103 7.826 -6.659 -9.582 1.00 70.32 N ATOM 147 CA ALA A 103 8.847 -7.662 -9.862 1.00 55.43 C ATOM 148 C ALA A 103 8.540 -8.972 -9.145 1.00 64.12 C ATOM 149 O ALA A 103 8.961 -10.043 -9.582 1.00 42.33 O ATOM 150 CB ALA A 103 10.219 -7.144 -9.458 1.00 21.52 C ATOM 0 H ALA A 103 6.977 -7.029 -9.154 1.00 70.32 H new ATOM 0 HA ALA A 103 8.846 -7.857 -10.934 1.00 55.43 H new ATOM 0 HB1 ALA A 103 10.972 -7.902 -9.672 1.00 21.52 H new ATOM 0 HB2 ALA A 103 10.446 -6.238 -10.020 1.00 21.52 H new ATOM 0 HB3 ALA A 103 10.224 -6.920 -8.391 1.00 21.52 H new ATOM 156 N ALA A 104 7.806 -8.880 -8.042 1.00 13.34 N ATOM 157 CA ALA A 104 7.442 -10.058 -7.265 1.00 25.41 C ATOM 158 C ALA A 104 6.418 -9.713 -6.190 1.00 10.05 C ATOM 159 O ALA A 104 5.582 -8.830 -6.377 1.00 14.14 O ATOM 160 CB ALA A 104 8.681 -10.679 -6.636 1.00 45.33 C ATOM 0 H ALA A 104 7.451 -8.001 -7.666 1.00 13.34 H new ATOM 0 HA ALA A 104 6.989 -10.782 -7.942 1.00 25.41 H new ATOM 0 HB1 ALA A 104 8.394 -11.558 -6.059 1.00 45.33 H new ATOM 0 HB2 ALA A 104 9.379 -10.972 -7.420 1.00 45.33 H new ATOM 0 HB3 ALA A 104 9.158 -9.953 -5.978 1.00 45.33 H new ATOM 166 N ALA A 105 6.489 -10.415 -5.064 1.00 20.44 N ATOM 167 CA ALA A 105 5.568 -10.182 -3.958 1.00 43.30 C ATOM 168 C ALA A 105 6.306 -9.655 -2.732 1.00 13.04 C ATOM 169 O ALA A 105 6.761 -10.429 -1.890 1.00 2.52 O ATOM 170 CB ALA A 105 4.818 -11.461 -3.616 1.00 43.34 C ATOM 0 H ALA A 105 7.175 -11.150 -4.893 1.00 20.44 H new ATOM 0 HA ALA A 105 4.848 -9.425 -4.270 1.00 43.30 H new ATOM 0 HB1 ALA A 105 4.134 -11.272 -2.789 1.00 43.34 H new ATOM 0 HB2 ALA A 105 4.252 -11.794 -4.486 1.00 43.34 H new ATOM 0 HB3 ALA A 105 5.530 -12.235 -3.328 1.00 43.34 H new ATOM 176 N ALA A 106 6.420 -8.334 -2.638 1.00 21.24 N ATOM 177 CA ALA A 106 7.101 -7.705 -1.513 1.00 42.42 C ATOM 178 C ALA A 106 6.522 -6.324 -1.224 1.00 42.20 C ATOM 179 O ALA A 106 7.085 -5.306 -1.628 1.00 63.01 O ATOM 180 CB ALA A 106 8.594 -7.606 -1.789 1.00 3.31 C ATOM 0 H ALA A 106 6.050 -7.679 -3.327 1.00 21.24 H new ATOM 0 HA ALA A 106 6.946 -8.327 -0.632 1.00 42.42 H new ATOM 0 HB1 ALA A 106 9.090 -7.134 -0.941 1.00 3.31 H new ATOM 0 HB2 ALA A 106 9.003 -8.605 -1.939 1.00 3.31 H new ATOM 0 HB3 ALA A 106 8.759 -7.008 -2.685 1.00 3.31 H new ATOM 186 N CYS A 107 5.394 -6.296 -0.523 1.00 12.42 N ATOM 187 CA CYS A 107 4.737 -5.040 -0.180 1.00 60.01 C ATOM 188 C CYS A 107 5.701 -4.100 0.539 1.00 71.43 C ATOM 189 O CYS A 107 6.783 -4.508 0.961 1.00 4.24 O ATOM 190 CB CYS A 107 3.513 -5.304 0.700 1.00 44.24 C ATOM 191 SG CYS A 107 2.200 -6.263 -0.122 1.00 10.54 S ATOM 0 H CYS A 107 4.915 -7.129 -0.181 1.00 12.42 H new ATOM 0 HA CYS A 107 4.415 -4.563 -1.106 1.00 60.01 H new ATOM 0 HB2 CYS A 107 3.831 -5.837 1.596 1.00 44.24 H new ATOM 0 HB3 CYS A 107 3.101 -4.349 1.027 1.00 44.24 H new ATOM 196 N CYS A 108 5.300 -2.841 0.674 1.00 40.32 N ATOM 197 CA CYS A 108 6.127 -1.842 1.341 1.00 74.02 C ATOM 198 C CYS A 108 5.364 -1.181 2.485 1.00 13.21 C ATOM 199 O CYS A 108 5.964 -0.639 3.413 1.00 13.34 O ATOM 200 CB CYS A 108 6.588 -0.781 0.340 1.00 13.51 C ATOM 201 SG CYS A 108 6.369 -1.258 -1.404 1.00 72.12 S ATOM 0 H CYS A 108 4.407 -2.488 0.330 1.00 40.32 H new ATOM 0 HA CYS A 108 7.001 -2.346 1.754 1.00 74.02 H new ATOM 0 HB2 CYS A 108 6.037 0.141 0.525 1.00 13.51 H new ATOM 0 HB3 CYS A 108 7.641 -0.564 0.516 1.00 13.51 H new ATOM 206 N ASP A 109 4.038 -1.230 2.411 1.00 23.23 N ATOM 207 CA ASP A 109 3.193 -0.638 3.441 1.00 15.40 C ATOM 208 C ASP A 109 3.643 -1.074 4.832 1.00 41.23 C ATOM 209 O ASP A 109 3.790 -2.262 5.119 1.00 2.11 O ATOM 210 CB ASP A 109 1.731 -1.030 3.219 1.00 50.44 C ATOM 211 CG ASP A 109 0.783 0.139 3.404 1.00 45.22 C ATOM 212 OD1 ASP A 109 0.694 0.657 4.537 1.00 72.00 O ATOM 213 OD2 ASP A 109 0.132 0.537 2.416 1.00 62.15 O ATOM 0 H ASP A 109 3.526 -1.674 1.649 1.00 23.23 H new ATOM 0 HA ASP A 109 3.286 0.446 3.372 1.00 15.40 H new ATOM 0 HB2 ASP A 109 1.615 -1.432 2.213 1.00 50.44 H new ATOM 0 HB3 ASP A 109 1.462 -1.826 3.914 1.00 50.44 H new ATOM 218 N PRO A 110 3.869 -0.091 5.716 1.00 31.12 N ATOM 219 CA PRO A 110 4.307 -0.349 7.091 1.00 13.03 C ATOM 220 C PRO A 110 3.213 -0.992 7.937 1.00 72.01 C ATOM 221 O PRO A 110 3.456 -1.970 8.644 1.00 53.43 O ATOM 222 CB PRO A 110 4.644 1.046 7.624 1.00 53.03 C ATOM 223 CG PRO A 110 3.814 1.974 6.805 1.00 4.43 C ATOM 224 CD PRO A 110 3.714 1.347 5.442 1.00 12.42 C ATOM 0 HA PRO A 110 5.143 -1.048 7.128 1.00 13.03 H new ATOM 0 HB2 PRO A 110 4.406 1.133 8.684 1.00 53.03 H new ATOM 0 HB3 PRO A 110 5.706 1.265 7.516 1.00 53.03 H new ATOM 0 HG2 PRO A 110 2.826 2.107 7.247 1.00 4.43 H new ATOM 0 HG3 PRO A 110 4.273 2.961 6.748 1.00 4.43 H new ATOM 0 HD2 PRO A 110 2.757 1.565 4.969 1.00 12.42 H new ATOM 0 HD3 PRO A 110 4.492 1.715 4.772 1.00 12.42 H new ATOM 232 N ALA A 111 2.008 -0.437 7.859 1.00 12.11 N ATOM 233 CA ALA A 111 0.876 -0.958 8.616 1.00 62.24 C ATOM 234 C ALA A 111 0.433 -2.314 8.076 1.00 23.14 C ATOM 235 O ALA A 111 -0.090 -3.146 8.817 1.00 73.03 O ATOM 236 CB ALA A 111 -0.281 0.029 8.582 1.00 50.02 C ATOM 0 H ALA A 111 1.790 0.373 7.279 1.00 12.11 H new ATOM 0 HA ALA A 111 1.193 -1.093 9.650 1.00 62.24 H new ATOM 0 HB1 ALA A 111 -1.119 -0.373 9.151 1.00 50.02 H new ATOM 0 HB2 ALA A 111 0.035 0.975 9.021 1.00 50.02 H new ATOM 0 HB3 ALA A 111 -0.589 0.193 7.549 1.00 50.02 H new ATOM 242 N ALA A 112 0.646 -2.529 6.782 1.00 23.43 N ATOM 243 CA ALA A 112 0.270 -3.785 6.145 1.00 41.03 C ATOM 244 C ALA A 112 1.454 -4.743 6.078 1.00 24.31 C ATOM 245 O ALA A 112 2.573 -4.390 6.451 1.00 12.14 O ATOM 246 CB ALA A 112 -0.280 -3.525 4.750 1.00 1.32 C ATOM 0 H ALA A 112 1.077 -1.850 6.155 1.00 23.43 H new ATOM 0 HA ALA A 112 -0.508 -4.252 6.750 1.00 41.03 H new ATOM 0 HB1 ALA A 112 -0.557 -4.472 4.286 1.00 1.32 H new ATOM 0 HB2 ALA A 112 -1.159 -2.884 4.819 1.00 1.32 H new ATOM 0 HB3 ALA A 112 0.481 -3.033 4.145 1.00 1.32 H new ATOM 252 N SER A 113 1.201 -5.958 5.601 1.00 52.20 N ATOM 253 CA SER A 113 2.246 -6.969 5.490 1.00 53.21 C ATOM 254 C SER A 113 1.762 -8.162 4.671 1.00 43.22 C ATOM 255 O SER A 113 0.826 -8.860 5.061 1.00 1.25 O ATOM 256 CB SER A 113 2.684 -7.434 6.880 1.00 64.13 C ATOM 257 OG SER A 113 4.045 -7.831 6.879 1.00 73.53 O ATOM 0 H SER A 113 0.281 -6.266 5.285 1.00 52.20 H new ATOM 0 HA SER A 113 3.098 -6.521 4.979 1.00 53.21 H new ATOM 0 HB2 SER A 113 2.537 -6.628 7.600 1.00 64.13 H new ATOM 0 HB3 SER A 113 2.059 -8.267 7.202 1.00 64.13 H new ATOM 0 HG SER A 113 4.301 -8.122 7.779 1.00 73.53 H new ATOM 263 N CYS A 114 2.408 -8.390 3.532 1.00 53.11 N ATOM 264 CA CYS A 114 2.045 -9.497 2.656 1.00 64.25 C ATOM 265 C CYS A 114 2.165 -10.831 3.387 1.00 74.21 C ATOM 266 O CYS A 114 2.393 -10.870 4.596 1.00 14.13 O ATOM 267 CB CYS A 114 2.937 -9.504 1.412 1.00 54.51 C ATOM 268 SG CYS A 114 2.692 -8.070 0.315 1.00 71.25 S ATOM 0 H CYS A 114 3.185 -7.823 3.194 1.00 53.11 H new ATOM 0 HA CYS A 114 1.007 -9.361 2.351 1.00 64.25 H new ATOM 0 HB2 CYS A 114 3.980 -9.534 1.726 1.00 54.51 H new ATOM 0 HB3 CYS A 114 2.748 -10.417 0.847 1.00 54.51 H new ATOM 273 N TYR A 115 2.009 -11.922 2.645 1.00 10.01 N ATOM 274 CA TYR A 115 2.097 -13.258 3.223 1.00 52.14 C ATOM 275 C TYR A 115 2.992 -14.159 2.377 1.00 2.15 C ATOM 276 O TYR A 115 2.684 -14.452 1.222 1.00 65.42 O ATOM 277 CB TYR A 115 0.703 -13.876 3.345 1.00 0.14 C ATOM 278 CG TYR A 115 0.713 -15.294 3.871 1.00 4.51 C ATOM 279 CD1 TYR A 115 0.955 -16.368 3.024 1.00 2.12 C ATOM 280 CD2 TYR A 115 0.482 -15.558 5.216 1.00 62.35 C ATOM 281 CE1 TYR A 115 0.965 -17.665 3.500 1.00 12.32 C ATOM 282 CE2 TYR A 115 0.491 -16.852 5.701 1.00 43.24 C ATOM 283 CZ TYR A 115 0.733 -17.901 4.839 1.00 34.50 C ATOM 284 OH TYR A 115 0.743 -19.192 5.317 1.00 13.33 O ATOM 0 H TYR A 115 1.821 -11.908 1.643 1.00 10.01 H new ATOM 0 HA TYR A 115 2.536 -13.169 4.217 1.00 52.14 H new ATOM 0 HB2 TYR A 115 0.097 -13.257 4.006 1.00 0.14 H new ATOM 0 HB3 TYR A 115 0.222 -13.864 2.367 1.00 0.14 H new ATOM 0 HD1 TYR A 115 1.138 -16.186 1.975 1.00 2.12 H new ATOM 0 HD2 TYR A 115 0.292 -14.738 5.893 1.00 62.35 H new ATOM 0 HE1 TYR A 115 1.153 -18.489 2.828 1.00 12.32 H new ATOM 0 HE2 TYR A 115 0.310 -17.041 6.749 1.00 43.24 H new ATOM 0 HH TYR A 115 0.564 -19.186 6.280 1.00 13.33 H new ATOM 294 N CYS A 116 4.102 -14.596 2.963 1.00 42.40 N ATOM 295 CA CYS A 116 5.044 -15.463 2.267 1.00 61.55 C ATOM 296 C CYS A 116 4.469 -16.867 2.100 1.00 25.32 C ATOM 297 O CYS A 116 4.154 -17.540 3.082 1.00 61.44 O ATOM 298 CB CYS A 116 6.369 -15.530 3.029 1.00 13.24 C ATOM 299 SG CYS A 116 7.106 -13.902 3.381 1.00 4.31 S ATOM 0 H CYS A 116 4.371 -14.363 3.919 1.00 42.40 H new ATOM 0 HA CYS A 116 5.223 -15.042 1.278 1.00 61.55 H new ATOM 0 HB2 CYS A 116 6.209 -16.056 3.970 1.00 13.24 H new ATOM 0 HB3 CYS A 116 7.079 -16.121 2.451 1.00 13.24 H new ATOM 304 N ARG A 117 4.337 -17.302 0.851 1.00 32.24 N ATOM 305 CA ARG A 117 3.800 -18.625 0.556 1.00 54.10 C ATOM 306 C ARG A 117 4.911 -19.582 0.135 1.00 42.42 C ATOM 307 O ARG A 117 4.834 -20.786 0.378 1.00 15.03 O ATOM 308 CB ARG A 117 2.744 -18.535 -0.548 1.00 30.33 C ATOM 309 CG ARG A 117 2.676 -17.172 -1.217 1.00 24.15 C ATOM 310 CD ARG A 117 3.774 -17.007 -2.256 1.00 52.32 C ATOM 311 NE ARG A 117 3.344 -17.448 -3.580 1.00 63.33 N ATOM 312 CZ ARG A 117 2.434 -16.811 -4.308 1.00 42.13 C ATOM 313 NH1 ARG A 117 1.861 -15.709 -3.843 1.00 62.41 N ATOM 314 NH2 ARG A 117 2.096 -17.275 -5.505 1.00 0.24 N ATOM 0 H ARG A 117 4.594 -16.758 0.028 1.00 32.24 H new ATOM 0 HA ARG A 117 3.336 -19.012 1.463 1.00 54.10 H new ATOM 0 HB2 ARG A 117 2.956 -19.291 -1.304 1.00 30.33 H new ATOM 0 HB3 ARG A 117 1.768 -18.772 -0.125 1.00 30.33 H new ATOM 0 HG2 ARG A 117 1.703 -17.046 -1.691 1.00 24.15 H new ATOM 0 HG3 ARG A 117 2.766 -16.390 -0.463 1.00 24.15 H new ATOM 0 HD2 ARG A 117 4.075 -15.960 -2.302 1.00 52.32 H new ATOM 0 HD3 ARG A 117 4.651 -17.578 -1.951 1.00 52.32 H new ATOM 0 HE ARG A 117 3.766 -18.292 -3.967 1.00 63.33 H new ATOM 0 HH11 ARG A 117 2.119 -15.349 -2.924 1.00 62.41 H new ATOM 0 HH12 ARG A 117 1.162 -15.222 -4.404 1.00 62.41 H new ATOM 0 HH21 ARG A 117 2.535 -18.122 -5.866 1.00 0.24 H new ATOM 0 HH22 ARG A 117 1.397 -16.785 -6.063 1.00 0.24 H new ATOM 328 N PHE A 118 5.945 -19.037 -0.499 1.00 32.23 N ATOM 329 CA PHE A 118 7.072 -19.842 -0.955 1.00 72.13 C ATOM 330 C PHE A 118 6.800 -20.423 -2.340 1.00 34.33 C ATOM 331 O PHE A 118 7.711 -20.567 -3.155 1.00 32.50 O ATOM 332 CB PHE A 118 7.355 -20.971 0.038 1.00 71.24 C ATOM 333 CG PHE A 118 8.803 -21.365 0.100 1.00 31.43 C ATOM 334 CD1 PHE A 118 9.762 -20.463 0.530 1.00 2.24 C ATOM 335 CD2 PHE A 118 9.205 -22.639 -0.270 1.00 53.54 C ATOM 336 CE1 PHE A 118 11.095 -20.823 0.588 1.00 3.12 C ATOM 337 CE2 PHE A 118 10.536 -23.004 -0.214 1.00 64.43 C ATOM 338 CZ PHE A 118 11.483 -22.096 0.217 1.00 52.54 C ATOM 0 H PHE A 118 6.025 -18.042 -0.708 1.00 32.23 H new ATOM 0 HA PHE A 118 7.947 -19.195 -1.017 1.00 72.13 H new ATOM 0 HB2 PHE A 118 7.028 -20.662 1.031 1.00 71.24 H new ATOM 0 HB3 PHE A 118 6.761 -21.843 -0.236 1.00 71.24 H new ATOM 0 HD1 PHE A 118 9.465 -19.467 0.823 1.00 2.24 H new ATOM 0 HD2 PHE A 118 8.469 -23.354 -0.606 1.00 53.54 H new ATOM 0 HE1 PHE A 118 11.833 -20.109 0.923 1.00 3.12 H new ATOM 0 HE2 PHE A 118 10.836 -23.999 -0.507 1.00 64.43 H new ATOM 0 HZ PHE A 118 12.524 -22.380 0.264 1.00 52.54 H new ATOM 348 N PHE A 119 5.539 -20.756 -2.598 1.00 1.03 N ATOM 349 CA PHE A 119 5.146 -21.323 -3.882 1.00 72.22 C ATOM 350 C PHE A 119 5.792 -20.560 -5.035 1.00 11.24 C ATOM 351 O PHE A 119 6.201 -21.152 -6.034 1.00 15.13 O ATOM 352 CB PHE A 119 3.623 -21.299 -4.030 1.00 0.33 C ATOM 353 CG PHE A 119 3.077 -22.462 -4.807 1.00 63.13 C ATOM 354 CD1 PHE A 119 2.905 -23.697 -4.203 1.00 0.22 C ATOM 355 CD2 PHE A 119 2.737 -22.321 -6.143 1.00 61.11 C ATOM 356 CE1 PHE A 119 2.403 -24.769 -4.915 1.00 73.44 C ATOM 357 CE2 PHE A 119 2.234 -23.390 -6.861 1.00 10.25 C ATOM 358 CZ PHE A 119 2.068 -24.616 -6.246 1.00 53.24 C ATOM 0 H PHE A 119 4.773 -20.643 -1.935 1.00 1.03 H new ATOM 0 HA PHE A 119 5.491 -22.356 -3.915 1.00 72.22 H new ATOM 0 HB2 PHE A 119 3.170 -21.290 -3.039 1.00 0.33 H new ATOM 0 HB3 PHE A 119 3.329 -20.373 -4.523 1.00 0.33 H new ATOM 0 HD1 PHE A 119 3.167 -23.823 -3.163 1.00 0.22 H new ATOM 0 HD2 PHE A 119 2.866 -21.365 -6.629 1.00 61.11 H new ATOM 0 HE1 PHE A 119 2.273 -25.726 -4.431 1.00 73.44 H new ATOM 0 HE2 PHE A 119 1.971 -23.267 -7.901 1.00 10.25 H new ATOM 0 HZ PHE A 119 1.677 -25.453 -6.805 1.00 53.24 H new ATOM 368 N ARG A 120 5.880 -19.242 -4.888 1.00 10.13 N ATOM 369 CA ARG A 120 6.474 -18.397 -5.916 1.00 43.52 C ATOM 370 C ARG A 120 7.752 -17.737 -5.406 1.00 63.02 C ATOM 371 O ARG A 120 8.454 -17.058 -6.156 1.00 23.51 O ATOM 372 CB ARG A 120 5.478 -17.325 -6.364 1.00 25.00 C ATOM 373 CG ARG A 120 5.507 -16.070 -5.507 1.00 25.23 C ATOM 374 CD ARG A 120 6.344 -14.975 -6.150 1.00 24.52 C ATOM 375 NE ARG A 120 5.604 -13.723 -6.275 1.00 41.12 N ATOM 376 CZ ARG A 120 4.598 -13.545 -7.125 1.00 24.52 C ATOM 377 NH1 ARG A 120 4.215 -14.535 -7.919 1.00 70.33 N ATOM 378 NH2 ARG A 120 3.974 -12.376 -7.180 1.00 73.15 N ATOM 0 H ARG A 120 5.547 -18.737 -4.067 1.00 10.13 H new ATOM 0 HA ARG A 120 6.726 -19.028 -6.768 1.00 43.52 H new ATOM 0 HB2 ARG A 120 5.690 -17.053 -7.398 1.00 25.00 H new ATOM 0 HB3 ARG A 120 4.472 -17.745 -6.345 1.00 25.00 H new ATOM 0 HG2 ARG A 120 4.490 -15.709 -5.354 1.00 25.23 H new ATOM 0 HG3 ARG A 120 5.912 -16.309 -4.524 1.00 25.23 H new ATOM 0 HD2 ARG A 120 7.241 -14.808 -5.554 1.00 24.52 H new ATOM 0 HD3 ARG A 120 6.673 -15.302 -7.137 1.00 24.52 H new ATOM 0 HE ARG A 120 5.874 -12.942 -5.677 1.00 41.12 H new ATOM 0 HH11 ARG A 120 4.693 -15.435 -7.878 1.00 70.33 H new ATOM 0 HH12 ARG A 120 3.443 -14.396 -8.571 1.00 70.33 H new ATOM 0 HH21 ARG A 120 4.266 -11.613 -6.570 1.00 73.15 H new ATOM 0 HH22 ARG A 120 3.202 -12.240 -7.833 1.00 73.15 H new ATOM 392 N SER A 121 8.047 -17.941 -4.126 1.00 64.13 N ATOM 393 CA SER A 121 9.238 -17.363 -3.515 1.00 3.12 C ATOM 394 C SER A 121 9.040 -15.875 -3.240 1.00 21.42 C ATOM 395 O SER A 121 9.823 -15.040 -3.691 1.00 0.02 O ATOM 396 CB SER A 121 10.454 -17.568 -4.421 1.00 74.12 C ATOM 397 OG SER A 121 10.341 -18.772 -5.160 1.00 61.02 O ATOM 0 H SER A 121 7.478 -18.502 -3.492 1.00 64.13 H new ATOM 0 HA SER A 121 9.411 -17.871 -2.566 1.00 3.12 H new ATOM 0 HB2 SER A 121 10.548 -16.725 -5.105 1.00 74.12 H new ATOM 0 HB3 SER A 121 11.361 -17.592 -3.818 1.00 74.12 H new ATOM 0 HG SER A 121 11.129 -18.880 -5.733 1.00 61.02 H new ATOM 403 N ALA A 122 7.987 -15.553 -2.496 1.00 52.24 N ATOM 404 CA ALA A 122 7.686 -14.167 -2.159 1.00 35.11 C ATOM 405 C ALA A 122 6.465 -14.077 -1.250 1.00 12.54 C ATOM 406 O ALA A 122 5.874 -15.093 -0.882 1.00 44.15 O ATOM 407 CB ALA A 122 7.465 -13.352 -3.424 1.00 42.43 C ATOM 0 H ALA A 122 7.328 -16.233 -2.115 1.00 52.24 H new ATOM 0 HA ALA A 122 8.540 -13.756 -1.620 1.00 35.11 H new ATOM 0 HB1 ALA A 122 7.241 -12.319 -3.157 1.00 42.43 H new ATOM 0 HB2 ALA A 122 8.365 -13.381 -4.038 1.00 42.43 H new ATOM 0 HB3 ALA A 122 6.630 -13.771 -3.985 1.00 42.43 H new ATOM 413 N CYS A 123 6.091 -12.853 -0.889 1.00 22.55 N ATOM 414 CA CYS A 123 4.941 -12.629 -0.021 1.00 23.51 C ATOM 415 C CYS A 123 3.907 -11.741 -0.707 1.00 4.14 C ATOM 416 O CYS A 123 4.161 -10.565 -0.970 1.00 72.32 O ATOM 417 CB CYS A 123 5.386 -11.990 1.296 1.00 64.01 C ATOM 418 SG CYS A 123 6.946 -12.659 1.958 1.00 60.43 S ATOM 0 H CYS A 123 6.568 -12.001 -1.185 1.00 22.55 H new ATOM 0 HA CYS A 123 4.482 -13.595 0.189 1.00 23.51 H new ATOM 0 HB2 CYS A 123 5.498 -10.916 1.147 1.00 64.01 H new ATOM 0 HB3 CYS A 123 4.600 -12.128 2.038 1.00 64.01 H new ATOM 423 N TYR A 124 2.742 -12.311 -0.992 1.00 62.12 N ATOM 424 CA TYR A 124 1.670 -11.572 -1.649 1.00 24.30 C ATOM 425 C TYR A 124 0.812 -10.834 -0.627 1.00 11.33 C ATOM 426 O TYR A 124 0.606 -11.311 0.490 1.00 44.32 O ATOM 427 CB TYR A 124 0.799 -12.522 -2.473 1.00 13.42 C ATOM 428 CG TYR A 124 -0.051 -13.447 -1.632 1.00 13.24 C ATOM 429 CD1 TYR A 124 0.497 -14.575 -1.034 1.00 1.55 C ATOM 430 CD2 TYR A 124 -1.403 -13.192 -1.434 1.00 71.41 C ATOM 431 CE1 TYR A 124 -0.276 -15.423 -0.265 1.00 11.21 C ATOM 432 CE2 TYR A 124 -2.184 -14.034 -0.666 1.00 24.42 C ATOM 433 CZ TYR A 124 -1.616 -15.149 -0.084 1.00 3.52 C ATOM 434 OH TYR A 124 -2.389 -15.990 0.682 1.00 21.44 O ATOM 0 H TYR A 124 2.515 -13.282 -0.779 1.00 62.12 H new ATOM 0 HA TYR A 124 2.123 -10.837 -2.314 1.00 24.30 H new ATOM 0 HB2 TYR A 124 0.149 -11.935 -3.122 1.00 13.42 H new ATOM 0 HB3 TYR A 124 1.440 -13.120 -3.121 1.00 13.42 H new ATOM 0 HD1 TYR A 124 1.546 -14.793 -1.173 1.00 1.55 H new ATOM 0 HD2 TYR A 124 -1.851 -12.321 -1.888 1.00 71.41 H new ATOM 0 HE1 TYR A 124 0.166 -16.296 0.192 1.00 11.21 H new ATOM 0 HE2 TYR A 124 -3.233 -13.821 -0.522 1.00 24.42 H new ATOM 0 HH TYR A 124 -3.309 -15.654 0.710 1.00 21.44 H new ATOM 444 N CYS A 125 0.312 -9.666 -1.017 1.00 2.11 N ATOM 445 CA CYS A 125 -0.525 -8.859 -0.137 1.00 24.20 C ATOM 446 C CYS A 125 -1.872 -9.535 0.102 1.00 2.34 C ATOM 447 O CYS A 125 -2.873 -9.186 -0.524 1.00 64.23 O ATOM 448 CB CYS A 125 -0.739 -7.468 -0.736 1.00 44.04 C ATOM 449 SG CYS A 125 0.346 -6.182 -0.037 1.00 63.24 S ATOM 0 H CYS A 125 0.472 -9.257 -1.938 1.00 2.11 H new ATOM 0 HA CYS A 125 -0.013 -8.760 0.820 1.00 24.20 H new ATOM 0 HB2 CYS A 125 -0.577 -7.519 -1.813 1.00 44.04 H new ATOM 0 HB3 CYS A 125 -1.778 -7.174 -0.583 1.00 44.04 H new ATOM 454 N ARG A 126 -1.889 -10.502 1.013 1.00 23.41 N ATOM 455 CA ARG A 126 -3.112 -11.228 1.335 1.00 40.52 C ATOM 456 C ARG A 126 -4.250 -10.261 1.649 1.00 31.04 C ATOM 457 O ARG A 126 -5.420 -10.573 1.432 1.00 35.23 O ATOM 458 CB ARG A 126 -2.879 -12.162 2.524 1.00 43.34 C ATOM 459 CG ARG A 126 -2.060 -11.534 3.640 1.00 62.22 C ATOM 460 CD ARG A 126 -2.334 -12.205 4.977 1.00 52.23 C ATOM 461 NE ARG A 126 -2.225 -13.659 4.893 1.00 44.34 N ATOM 462 CZ ARG A 126 -2.776 -14.489 5.771 1.00 65.23 C ATOM 463 NH1 ARG A 126 -3.471 -14.012 6.794 1.00 52.15 N ATOM 464 NH2 ARG A 126 -2.632 -15.800 5.626 1.00 25.44 N ATOM 0 H ARG A 126 -1.070 -10.801 1.542 1.00 23.41 H new ATOM 0 HA ARG A 126 -3.392 -11.823 0.465 1.00 40.52 H new ATOM 0 HB2 ARG A 126 -3.843 -12.475 2.924 1.00 43.34 H new ATOM 0 HB3 ARG A 126 -2.372 -13.062 2.175 1.00 43.34 H new ATOM 0 HG2 ARG A 126 -0.999 -11.613 3.403 1.00 62.22 H new ATOM 0 HG3 ARG A 126 -2.293 -10.472 3.710 1.00 62.22 H new ATOM 0 HD2 ARG A 126 -1.630 -11.831 5.721 1.00 52.23 H new ATOM 0 HD3 ARG A 126 -3.333 -11.936 5.320 1.00 52.23 H new ATOM 0 HE ARG A 126 -1.697 -14.059 4.117 1.00 44.34 H new ATOM 0 HH11 ARG A 126 -3.584 -13.005 6.909 1.00 52.15 H new ATOM 0 HH12 ARG A 126 -3.893 -14.652 7.467 1.00 52.15 H new ATOM 0 HH21 ARG A 126 -2.098 -16.171 4.840 1.00 25.44 H new ATOM 0 HH22 ARG A 126 -3.055 -16.437 6.301 1.00 25.44 H new