USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 198 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 106 CYS SG : rot -171:sc= -2.31! USER MOD Set 1.2: A 109 CYS SG : rot -102:sc= -6.44! USER MOD Set 1.3: A 122 HIS : no HE2:sc= 0.025 K(o=-12,f=-26!) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -3.52 K(o=-12,f=-19) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot 68:sc= 0.745 USER MOD Single : A 116 GLN : amide:sc= -0.817 X(o=-0.82,f=-0.82) USER MOD Single : A 118 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.00047) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= 1.21 USER MOD Single : A 125 SER OG : rot -78:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 103 2.321 -2.202 -0.936 1.00 0.00 N ATOM 26 CA SER A 103 2.980 -3.401 -0.448 1.00 0.00 C ATOM 27 C SER A 103 1.937 -4.442 -0.038 1.00 0.00 C ATOM 28 O SER A 103 0.827 -4.091 0.358 1.00 0.00 O ATOM 29 CB SER A 103 3.902 -3.081 0.731 1.00 0.00 C ATOM 30 OG SER A 103 5.263 -3.389 0.443 1.00 0.00 O ATOM 0 HA SER A 103 3.592 -3.807 -1.254 1.00 0.00 H new ATOM 0 HB2 SER A 103 3.815 -2.024 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 103 3.580 -3.645 1.606 1.00 0.00 H new ATOM 0 HG SER A 103 5.819 -3.169 1.219 1.00 0.00 H new ATOM 36 N PHE A 104 2.330 -5.702 -0.148 1.00 0.00 N ATOM 37 CA PHE A 104 1.443 -6.797 0.207 1.00 0.00 C ATOM 38 C PHE A 104 1.300 -6.918 1.725 1.00 0.00 C ATOM 39 O PHE A 104 2.278 -7.174 2.425 1.00 0.00 O ATOM 40 CB PHE A 104 2.074 -8.080 -0.338 1.00 0.00 C ATOM 41 CG PHE A 104 2.408 -8.023 -1.831 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.409 -8.069 -2.753 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.703 -7.927 -2.235 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.719 -8.017 -4.138 1.00 0.00 C ATOM 45 CE2 PHE A 104 4.013 -7.876 -3.620 1.00 0.00 C ATOM 46 CZ PHE A 104 3.013 -7.921 -4.542 1.00 0.00 C ATOM 0 H PHE A 104 3.251 -5.990 -0.478 1.00 0.00 H new ATOM 0 HA PHE A 104 0.452 -6.622 -0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.986 -8.290 0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.393 -8.912 -0.160 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.381 -8.145 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.496 -7.890 -1.503 1.00 0.00 H new ATOM 0 HE1 PHE A 104 0.926 -8.054 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 104 5.041 -7.802 -3.941 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.248 -7.880 -5.595 1.00 0.00 H new ATOM 56 N VAL A 105 0.074 -6.729 2.189 1.00 0.00 N ATOM 57 CA VAL A 105 -0.209 -6.813 3.612 1.00 0.00 C ATOM 58 C VAL A 105 -1.258 -7.901 3.855 1.00 0.00 C ATOM 59 O VAL A 105 -2.270 -7.959 3.159 1.00 0.00 O ATOM 60 CB VAL A 105 -0.635 -5.443 4.143 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.431 -5.355 5.658 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.113 -4.320 3.423 1.00 0.00 C ATOM 0 H VAL A 105 -0.735 -6.518 1.605 1.00 0.00 H new ATOM 0 HA VAL A 105 0.687 -7.096 4.164 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.699 -5.320 3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.741 -4.371 6.010 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.028 -6.122 6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.622 -5.509 5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.208 -3.357 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.185 -4.438 3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 105 -0.104 -4.364 2.356 1.00 0.00 H new ATOM 72 N CYS A 106 -0.979 -8.736 4.845 1.00 0.00 N ATOM 73 CA CYS A 106 -1.885 -9.819 5.188 1.00 0.00 C ATOM 74 C CYS A 106 -3.190 -9.207 5.702 1.00 0.00 C ATOM 75 O CYS A 106 -3.236 -8.672 6.808 1.00 0.00 O ATOM 76 CB CYS A 106 -1.263 -10.775 6.208 1.00 0.00 C ATOM 77 SG CYS A 106 -2.315 -12.261 6.394 1.00 0.00 S ATOM 0 H CYS A 106 -0.138 -8.684 5.421 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.090 -10.420 4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.263 -11.065 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.154 -10.274 7.170 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.880 -12.979 7.387 1.00 0.00 H new ATOM 82 N GLU A 107 -4.220 -9.308 4.874 1.00 0.00 N ATOM 83 CA GLU A 107 -5.522 -8.772 5.230 1.00 0.00 C ATOM 84 C GLU A 107 -6.021 -9.410 6.527 1.00 0.00 C ATOM 85 O GLU A 107 -7.072 -9.033 7.044 1.00 0.00 O ATOM 86 CB GLU A 107 -6.528 -8.978 4.096 1.00 0.00 C ATOM 87 CG GLU A 107 -5.860 -8.803 2.730 1.00 0.00 C ATOM 88 CD GLU A 107 -5.516 -10.159 2.111 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.291 -11.102 2.898 1.00 0.00 O ATOM 90 OE2 GLU A 107 -5.485 -10.220 0.862 1.00 0.00 O ATOM 0 H GLU A 107 -4.178 -9.753 3.957 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.420 -7.699 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.962 -9.975 4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.347 -8.266 4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.525 -8.253 2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -4.953 -8.208 2.838 1.00 0.00 H new ATOM 97 N VAL A 108 -5.244 -10.364 7.018 1.00 0.00 N ATOM 98 CA VAL A 108 -5.594 -11.057 8.247 1.00 0.00 C ATOM 99 C VAL A 108 -4.881 -10.389 9.424 1.00 0.00 C ATOM 100 O VAL A 108 -5.521 -9.757 10.264 1.00 0.00 O ATOM 101 CB VAL A 108 -5.271 -12.546 8.118 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.390 -13.252 9.470 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.164 -13.213 7.070 1.00 0.00 C ATOM 0 H VAL A 108 -4.373 -10.674 6.587 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.665 -10.987 8.434 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.238 -12.636 7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.155 -14.310 9.350 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.693 -12.803 10.177 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.407 -13.147 9.847 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.913 -14.271 6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.209 -13.107 7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -6.007 -12.737 6.102 1.00 0.00 H new ATOM 113 N CYS A 109 -3.566 -10.554 9.449 1.00 0.00 N ATOM 114 CA CYS A 109 -2.760 -9.975 10.510 1.00 0.00 C ATOM 115 C CYS A 109 -2.130 -8.684 9.985 1.00 0.00 C ATOM 116 O CYS A 109 -1.096 -8.244 10.486 1.00 0.00 O ATOM 117 CB CYS A 109 -1.705 -10.959 11.018 1.00 0.00 C ATOM 118 SG CYS A 109 -0.425 -11.223 9.737 1.00 0.00 S ATOM 0 H CYS A 109 -3.039 -11.080 8.752 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.393 -9.746 11.368 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.246 -10.574 11.929 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.175 -11.908 11.275 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.638 -12.357 9.138 1.00 0.00 H new ATOM 123 N THR A 110 -2.779 -8.112 8.981 1.00 0.00 N ATOM 124 CA THR A 110 -2.296 -6.879 8.382 1.00 0.00 C ATOM 125 C THR A 110 -0.769 -6.809 8.465 1.00 0.00 C ATOM 126 O THR A 110 -0.216 -5.857 9.012 1.00 0.00 O ATOM 127 CB THR A 110 -2.995 -5.709 9.078 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.421 -5.687 10.382 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.480 -5.980 9.328 1.00 0.00 C ATOM 0 H THR A 110 -3.636 -8.480 8.567 1.00 0.00 H new ATOM 0 HA THR A 110 -2.536 -6.835 7.320 1.00 0.00 H new ATOM 0 HB THR A 110 -2.887 -4.809 8.472 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.479 -5.424 10.320 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.929 -5.119 9.824 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.983 -6.154 8.377 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.588 -6.860 9.962 1.00 0.00 H new ATOM 137 N ARG A 111 -0.132 -7.832 7.912 1.00 0.00 N ATOM 138 CA ARG A 111 1.319 -7.899 7.917 1.00 0.00 C ATOM 139 C ARG A 111 1.867 -7.643 6.511 1.00 0.00 C ATOM 140 O ARG A 111 1.524 -8.354 5.568 1.00 0.00 O ATOM 141 CB ARG A 111 1.807 -9.264 8.405 1.00 0.00 C ATOM 142 CG ARG A 111 1.923 -9.292 9.931 1.00 0.00 C ATOM 143 CD ARG A 111 2.582 -10.588 10.407 1.00 0.00 C ATOM 144 NE ARG A 111 4.037 -10.543 10.140 1.00 0.00 N ATOM 145 CZ ARG A 111 4.901 -11.492 10.524 1.00 0.00 C ATOM 146 NH1 ARG A 111 4.651 -12.779 10.246 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.016 -11.156 11.186 1.00 0.00 N ATOM 0 H ARG A 111 -0.594 -8.620 7.458 1.00 0.00 H new ATOM 0 HA ARG A 111 1.683 -7.131 8.599 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.117 -10.040 8.075 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.776 -9.489 7.959 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.507 -8.437 10.271 1.00 0.00 H new ATOM 0 HG3 ARG A 111 0.933 -9.199 10.376 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.404 -10.726 11.473 1.00 0.00 H new ATOM 0 HD3 ARG A 111 2.136 -11.441 9.896 1.00 0.00 H new ATOM 0 HE ARG A 111 4.405 -9.739 9.632 1.00 0.00 H new ATOM 0 HH11 ARG A 111 3.803 -13.036 9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.309 -13.501 10.539 1.00 0.00 H new ATOM 0 HH21 ARG A 111 6.208 -10.177 11.398 1.00 0.00 H new ATOM 0 HH22 ARG A 111 6.673 -11.879 11.478 1.00 0.00 H new ATOM 161 N ALA A 112 2.708 -6.623 6.415 1.00 0.00 N ATOM 162 CA ALA A 112 3.306 -6.265 5.140 1.00 0.00 C ATOM 163 C ALA A 112 4.613 -7.040 4.958 1.00 0.00 C ATOM 164 O ALA A 112 5.372 -7.216 5.910 1.00 0.00 O ATOM 165 CB ALA A 112 3.514 -4.750 5.082 1.00 0.00 C ATOM 0 H ALA A 112 2.989 -6.034 7.199 1.00 0.00 H new ATOM 0 HA ALA A 112 2.645 -6.536 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.963 -4.481 4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.553 -4.247 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.175 -4.442 5.892 1.00 0.00 H new ATOM 171 N PHE A 113 4.836 -7.481 3.729 1.00 0.00 N ATOM 172 CA PHE A 113 6.038 -8.234 3.410 1.00 0.00 C ATOM 173 C PHE A 113 6.749 -7.639 2.193 1.00 0.00 C ATOM 174 O PHE A 113 6.187 -6.804 1.487 1.00 0.00 O ATOM 175 CB PHE A 113 5.598 -9.661 3.083 1.00 0.00 C ATOM 176 CG PHE A 113 5.068 -10.441 4.289 1.00 0.00 C ATOM 177 CD1 PHE A 113 5.937 -11.045 5.144 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.728 -10.531 4.504 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.446 -11.768 6.262 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.237 -11.254 5.623 1.00 0.00 C ATOM 181 CZ PHE A 113 4.106 -11.858 6.478 1.00 0.00 C ATOM 0 H PHE A 113 4.205 -7.332 2.942 1.00 0.00 H new ATOM 0 HA PHE A 113 6.730 -8.206 4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.823 -9.625 2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.443 -10.202 2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.001 -10.974 4.972 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.038 -10.053 3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.136 -12.247 6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.173 -11.325 5.796 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.732 -12.409 7.328 1.00 0.00 H new ATOM 191 N ALA A 114 7.975 -8.095 1.983 1.00 0.00 N ATOM 192 CA ALA A 114 8.769 -7.619 0.863 1.00 0.00 C ATOM 193 C ALA A 114 8.507 -8.507 -0.356 1.00 0.00 C ATOM 194 O ALA A 114 8.814 -8.125 -1.483 1.00 0.00 O ATOM 195 CB ALA A 114 10.247 -7.595 1.259 1.00 0.00 C ATOM 0 H ALA A 114 8.438 -8.789 2.570 1.00 0.00 H new ATOM 0 HA ALA A 114 8.486 -6.601 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.843 -7.238 0.419 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.385 -6.929 2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.568 -8.601 1.530 1.00 0.00 H new ATOM 201 N ARG A 115 7.941 -9.675 -0.086 1.00 0.00 N ATOM 202 CA ARG A 115 7.633 -10.619 -1.147 1.00 0.00 C ATOM 203 C ARG A 115 6.216 -11.168 -0.976 1.00 0.00 C ATOM 204 O ARG A 115 5.699 -11.224 0.140 1.00 0.00 O ATOM 205 CB ARG A 115 8.626 -11.783 -1.152 1.00 0.00 C ATOM 206 CG ARG A 115 10.055 -11.287 -0.920 1.00 0.00 C ATOM 207 CD ARG A 115 10.620 -10.633 -2.184 1.00 0.00 C ATOM 208 NE ARG A 115 11.232 -11.662 -3.055 1.00 0.00 N ATOM 209 CZ ARG A 115 11.922 -11.387 -4.171 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.738 -10.325 -4.209 1.00 0.00 N ATOM 211 NH2 ARG A 115 11.796 -12.175 -5.246 1.00 0.00 N ATOM 0 H ARG A 115 7.688 -9.988 0.851 1.00 0.00 H new ATOM 0 HA ARG A 115 7.707 -10.087 -2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.356 -12.499 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.570 -12.309 -2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.066 -10.570 -0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.690 -12.122 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 115 9.826 -10.115 -2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.364 -9.883 -1.914 1.00 0.00 H new ATOM 0 HE ARG A 115 11.122 -12.641 -2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.834 -9.726 -3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.263 -10.115 -5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 115 11.175 -12.984 -5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 115 12.321 -11.966 -6.096 1.00 0.00 H new ATOM 225 N GLN A 116 5.627 -11.559 -2.096 1.00 0.00 N ATOM 226 CA GLN A 116 4.279 -12.101 -2.083 1.00 0.00 C ATOM 227 C GLN A 116 4.265 -13.473 -1.405 1.00 0.00 C ATOM 228 O GLN A 116 3.429 -13.734 -0.542 1.00 0.00 O ATOM 229 CB GLN A 116 3.707 -12.183 -3.500 1.00 0.00 C ATOM 230 CG GLN A 116 4.248 -11.050 -4.375 1.00 0.00 C ATOM 231 CD GLN A 116 5.344 -11.558 -5.314 1.00 0.00 C ATOM 232 OE1 GLN A 116 5.146 -12.461 -6.110 1.00 0.00 O ATOM 233 NE2 GLN A 116 6.508 -10.930 -5.175 1.00 0.00 N ATOM 0 H GLN A 116 6.059 -11.511 -3.019 1.00 0.00 H new ATOM 0 HA GLN A 116 3.643 -11.427 -1.509 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.963 -13.145 -3.944 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.619 -12.129 -3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.436 -10.617 -4.959 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.645 -10.255 -3.743 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.605 -10.182 -4.488 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.304 -11.196 -5.755 1.00 0.00 H new ATOM 242 N GLU A 117 5.201 -14.313 -1.823 1.00 0.00 N ATOM 243 CA GLU A 117 5.307 -15.652 -1.268 1.00 0.00 C ATOM 244 C GLU A 117 5.230 -15.601 0.260 1.00 0.00 C ATOM 245 O GLU A 117 4.535 -16.407 0.877 1.00 0.00 O ATOM 246 CB GLU A 117 6.595 -16.336 -1.729 1.00 0.00 C ATOM 247 CG GLU A 117 6.898 -16.007 -3.193 1.00 0.00 C ATOM 248 CD GLU A 117 5.606 -15.879 -4.003 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.805 -16.837 -3.950 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.450 -14.825 -4.658 1.00 0.00 O ATOM 0 H GLU A 117 5.893 -14.092 -2.539 1.00 0.00 H new ATOM 0 HA GLU A 117 4.469 -16.244 -1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.426 -16.015 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.502 -17.415 -1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.462 -15.076 -3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.526 -16.788 -3.623 1.00 0.00 H new ATOM 257 N HIS A 118 5.952 -14.644 0.824 1.00 0.00 N ATOM 258 CA HIS A 118 5.974 -14.477 2.267 1.00 0.00 C ATOM 259 C HIS A 118 4.541 -14.432 2.801 1.00 0.00 C ATOM 260 O HIS A 118 4.211 -15.123 3.765 1.00 0.00 O ATOM 261 CB HIS A 118 6.790 -13.244 2.660 1.00 0.00 C ATOM 262 CG HIS A 118 8.264 -13.361 2.353 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.195 -12.427 2.777 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.959 -14.311 1.663 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.391 -12.808 2.354 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.243 -13.975 1.664 1.00 0.00 N ATOM 0 H HIS A 118 6.526 -13.977 0.308 1.00 0.00 H new ATOM 0 HA HIS A 118 6.470 -15.332 2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.389 -12.374 2.140 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.665 -13.063 3.728 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.536 -15.188 1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.321 -12.286 2.526 1.00 0.00 H new ATOM 0 HE2 HIS A 118 10.995 -14.503 1.221 1.00 0.00 H new ATOM 275 N LEU A 119 3.727 -13.614 2.151 1.00 0.00 N ATOM 276 CA LEU A 119 2.336 -13.470 2.549 1.00 0.00 C ATOM 277 C LEU A 119 1.611 -14.801 2.342 1.00 0.00 C ATOM 278 O LEU A 119 1.123 -15.401 3.297 1.00 0.00 O ATOM 279 CB LEU A 119 1.687 -12.295 1.813 1.00 0.00 C ATOM 280 CG LEU A 119 0.175 -12.391 1.600 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.532 -12.842 2.879 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.388 -11.071 1.068 1.00 0.00 C ATOM 0 H LEU A 119 4.003 -13.044 1.352 1.00 0.00 H new ATOM 0 HA LEU A 119 2.266 -13.230 3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.898 -11.382 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.166 -12.193 0.839 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.016 -13.151 0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.605 -12.902 2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.158 -13.822 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.337 -12.124 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.464 -11.166 0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.186 -10.274 1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.085 -10.831 0.115 1.00 0.00 H new ATOM 294 N LYS A 120 1.564 -15.224 1.087 1.00 0.00 N ATOM 295 CA LYS A 120 0.907 -16.473 0.742 1.00 0.00 C ATOM 296 C LYS A 120 1.341 -17.562 1.726 1.00 0.00 C ATOM 297 O LYS A 120 0.516 -18.107 2.457 1.00 0.00 O ATOM 298 CB LYS A 120 1.168 -16.829 -0.723 1.00 0.00 C ATOM 299 CG LYS A 120 0.777 -18.280 -1.012 1.00 0.00 C ATOM 300 CD LYS A 120 -0.182 -18.363 -2.202 1.00 0.00 C ATOM 301 CE LYS A 120 0.587 -18.373 -3.525 1.00 0.00 C ATOM 302 NZ LYS A 120 -0.192 -17.689 -4.582 1.00 0.00 N ATOM 0 H LYS A 120 1.970 -14.724 0.297 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.174 -16.372 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.601 -16.160 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.222 -16.679 -0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 120 1.672 -18.867 -1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.307 -18.716 -0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.789 -19.265 -2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -0.867 -17.515 -2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 120 1.550 -17.878 -3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 120 0.794 -19.400 -3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 0.344 -17.705 -5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -1.100 -18.178 -4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -0.368 -16.703 -4.301 1.00 0.00 H new ATOM 316 N ARG A 121 2.636 -17.844 1.713 1.00 0.00 N ATOM 317 CA ARG A 121 3.190 -18.857 2.595 1.00 0.00 C ATOM 318 C ARG A 121 2.765 -18.591 4.041 1.00 0.00 C ATOM 319 O ARG A 121 2.556 -19.527 4.812 1.00 0.00 O ATOM 320 CB ARG A 121 4.717 -18.882 2.515 1.00 0.00 C ATOM 321 CG ARG A 121 5.256 -20.294 2.750 1.00 0.00 C ATOM 322 CD ARG A 121 4.916 -21.214 1.576 1.00 0.00 C ATOM 323 NE ARG A 121 6.045 -21.252 0.619 1.00 0.00 N ATOM 324 CZ ARG A 121 7.334 -21.319 0.981 1.00 0.00 C ATOM 325 NH1 ARG A 121 7.844 -22.473 1.431 1.00 0.00 N ATOM 326 NH2 ARG A 121 8.112 -20.232 0.893 1.00 0.00 N ATOM 0 H ARG A 121 3.317 -17.389 1.106 1.00 0.00 H new ATOM 0 HA ARG A 121 2.806 -19.824 2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.039 -18.524 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.135 -18.201 3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.337 -20.256 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.833 -20.700 3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.704 -22.219 1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.015 -20.860 1.075 1.00 0.00 H new ATOM 0 HE ARG A 121 5.829 -21.226 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 121 7.252 -23.301 1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 121 8.825 -22.524 1.706 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.724 -19.353 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.093 -20.283 1.169 1.00 0.00 H new ATOM 340 N HIS A 122 2.652 -17.311 4.365 1.00 0.00 N ATOM 341 CA HIS A 122 2.257 -16.910 5.704 1.00 0.00 C ATOM 342 C HIS A 122 0.813 -17.343 5.965 1.00 0.00 C ATOM 343 O HIS A 122 0.533 -18.024 6.949 1.00 0.00 O ATOM 344 CB HIS A 122 2.472 -15.410 5.907 1.00 0.00 C ATOM 345 CG HIS A 122 1.592 -14.802 6.974 1.00 0.00 C ATOM 346 ND1 HIS A 122 1.871 -14.905 8.325 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.437 -14.084 6.873 1.00 0.00 C ATOM 348 CE1 HIS A 122 0.921 -14.274 8.999 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.032 -13.766 8.097 1.00 0.00 N ATOM 0 H HIS A 122 2.827 -16.538 3.723 1.00 0.00 H new ATOM 0 HA HIS A 122 2.888 -17.411 6.438 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.516 -15.235 6.168 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.289 -14.896 4.963 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.673 -15.386 8.733 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.063 -13.819 5.953 1.00 0.00 H new ATOM 0 HE1 HIS A 122 0.861 -14.178 10.073 1.00 0.00 H new ATOM 357 N TYR A 123 -0.066 -16.930 5.063 1.00 0.00 N ATOM 358 CA TYR A 123 -1.474 -17.267 5.183 1.00 0.00 C ATOM 359 C TYR A 123 -1.655 -18.686 5.726 1.00 0.00 C ATOM 360 O TYR A 123 -2.581 -18.949 6.492 1.00 0.00 O ATOM 361 CB TYR A 123 -2.047 -17.198 3.766 1.00 0.00 C ATOM 362 CG TYR A 123 -3.177 -16.180 3.600 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.443 -16.474 4.065 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.931 -14.970 2.983 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.507 -15.516 3.909 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.995 -14.014 2.826 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.231 -14.333 3.296 1.00 0.00 C ATOM 368 OH TYR A 123 -6.235 -13.428 3.148 1.00 0.00 O ATOM 0 H TYR A 123 0.170 -16.366 4.247 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.974 -16.584 5.870 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.244 -16.950 3.072 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.417 -18.185 3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.636 -17.422 4.546 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.941 -14.741 2.618 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.502 -15.732 4.270 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.816 -13.064 2.345 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.892 -12.630 2.694 1.00 0.00 H new ATOM 378 N ARG A 124 -0.757 -19.564 5.306 1.00 0.00 N ATOM 379 CA ARG A 124 -0.804 -20.950 5.740 1.00 0.00 C ATOM 380 C ARG A 124 -1.038 -21.026 7.250 1.00 0.00 C ATOM 381 O ARG A 124 -1.673 -21.959 7.738 1.00 0.00 O ATOM 382 CB ARG A 124 0.493 -21.681 5.393 1.00 0.00 C ATOM 383 CG ARG A 124 1.232 -22.117 6.662 1.00 0.00 C ATOM 384 CD ARG A 124 0.513 -23.284 7.340 1.00 0.00 C ATOM 385 NE ARG A 124 1.420 -24.450 7.438 1.00 0.00 N ATOM 386 CZ ARG A 124 1.332 -25.393 8.386 1.00 0.00 C ATOM 387 NH1 ARG A 124 0.157 -25.636 8.982 1.00 0.00 N ATOM 388 NH2 ARG A 124 2.420 -26.093 8.736 1.00 0.00 N ATOM 0 H ARG A 124 0.008 -19.343 4.669 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.629 -21.433 5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.270 -22.554 4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.135 -21.030 4.800 1.00 0.00 H new ATOM 0 HG2 ARG A 124 2.252 -22.409 6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 124 1.302 -21.277 7.353 1.00 0.00 H new ATOM 0 HD2 ARG A 124 0.179 -22.988 8.335 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -0.378 -23.553 6.772 1.00 0.00 H new ATOM 0 HE ARG A 124 2.158 -24.541 6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -0.671 -25.103 8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 124 0.090 -26.354 9.704 1.00 0.00 H new ATOM 0 HH21 ARG A 124 3.314 -25.908 8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 124 2.354 -26.811 9.457 1.00 0.00 H new ATOM 402 N SER A 125 -0.510 -20.031 7.948 1.00 0.00 N ATOM 403 CA SER A 125 -0.653 -19.973 9.394 1.00 0.00 C ATOM 404 C SER A 125 -2.082 -19.571 9.763 1.00 0.00 C ATOM 405 O SER A 125 -2.463 -19.623 10.931 1.00 0.00 O ATOM 406 CB SER A 125 0.349 -18.993 10.007 1.00 0.00 C ATOM 407 OG SER A 125 0.393 -17.758 9.296 1.00 0.00 O ATOM 0 H SER A 125 0.017 -19.259 7.540 1.00 0.00 H new ATOM 0 HA SER A 125 -0.445 -20.964 9.798 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.081 -18.803 11.046 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.341 -19.444 10.011 1.00 0.00 H new ATOM 0 HG SER A 125 0.919 -17.871 8.477 1.00 0.00 H new ATOM 413 N HIS A 126 -2.835 -19.180 8.744 1.00 0.00 N ATOM 414 CA HIS A 126 -4.214 -18.769 8.947 1.00 0.00 C ATOM 415 C HIS A 126 -5.153 -19.907 8.542 1.00 0.00 C ATOM 416 O HIS A 126 -6.358 -19.835 8.776 1.00 0.00 O ATOM 417 CB HIS A 126 -4.508 -17.465 8.203 1.00 0.00 C ATOM 418 CG HIS A 126 -3.733 -16.276 8.718 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.467 -16.080 10.062 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.168 -15.226 8.057 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.774 -14.957 10.192 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.591 -14.429 8.947 1.00 0.00 N ATOM 0 H HIS A 126 -2.516 -19.139 7.776 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.384 -18.562 10.004 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.282 -17.603 7.146 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.574 -17.250 8.275 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.755 -16.695 10.823 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.187 -15.069 6.989 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.417 -14.535 11.120 1.00 0.00 H new