USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 NoAdj-H: A 122 HIS HE2 : A 122 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD NoAdj-H: A 126 HIS HE2 : A 126 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -6:sc= 0.892 USER MOD Single : A 116 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 30:sc= -0.324 USER MOD Single : A 125 SER OG : rot -88:sc= 0.608 USER MOD Single : A 127 THR OG1 : rot -140:sc= -2.05 USER MOD Single : A 128 ASN :FLIP amide:sc= -0.263 F(o=-1,f=-0.26) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -0.968 -1.152 -4.582 1.00 0.00 N ATOM 2 CA ARG A 102 -1.048 -1.608 -3.205 1.00 0.00 C ATOM 3 C ARG A 102 0.216 -2.385 -2.828 1.00 0.00 C ATOM 4 O ARG A 102 1.128 -2.524 -3.641 1.00 0.00 O ATOM 5 CB ARG A 102 -2.271 -2.503 -2.991 1.00 0.00 C ATOM 6 CG ARG A 102 -2.559 -3.345 -4.236 1.00 0.00 C ATOM 7 CD ARG A 102 -3.383 -2.554 -5.253 1.00 0.00 C ATOM 8 NE ARG A 102 -4.824 -2.830 -5.060 1.00 0.00 N ATOM 9 CZ ARG A 102 -5.498 -2.553 -3.936 1.00 0.00 C ATOM 10 NH1 ARG A 102 -5.488 -3.425 -2.918 1.00 0.00 N ATOM 11 NH2 ARG A 102 -6.182 -1.406 -3.829 1.00 0.00 N ATOM 0 HA ARG A 102 -1.140 -0.727 -2.569 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -2.102 -3.158 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -3.139 -1.888 -2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -1.620 -3.662 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -3.097 -4.250 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -3.190 -1.487 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -3.085 -2.826 -6.266 1.00 0.00 H new ATOM 0 HE ARG A 102 -5.336 -3.258 -5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -4.968 -4.298 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -6.001 -3.215 -2.062 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -6.190 -0.743 -4.604 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -6.695 -1.196 -2.973 1.00 0.00 H new ATOM 25 N SER A 103 0.229 -2.869 -1.595 1.00 0.00 N ATOM 26 CA SER A 103 1.365 -3.628 -1.101 1.00 0.00 C ATOM 27 C SER A 103 0.903 -4.996 -0.596 1.00 0.00 C ATOM 28 O SER A 103 -0.295 -5.230 -0.439 1.00 0.00 O ATOM 29 CB SER A 103 2.092 -2.869 0.011 1.00 0.00 C ATOM 30 OG SER A 103 3.366 -2.390 -0.413 1.00 0.00 O ATOM 0 H SER A 103 -0.529 -2.750 -0.923 1.00 0.00 H new ATOM 0 HA SER A 103 2.065 -3.771 -1.925 1.00 0.00 H new ATOM 0 HB2 SER A 103 1.479 -2.029 0.337 1.00 0.00 H new ATOM 0 HB3 SER A 103 2.220 -3.524 0.873 1.00 0.00 H new ATOM 0 HG SER A 103 3.797 -1.910 0.325 1.00 0.00 H new ATOM 36 N PHE A 104 1.874 -5.863 -0.356 1.00 0.00 N ATOM 37 CA PHE A 104 1.582 -7.201 0.128 1.00 0.00 C ATOM 38 C PHE A 104 1.357 -7.199 1.642 1.00 0.00 C ATOM 39 O PHE A 104 2.294 -7.398 2.412 1.00 0.00 O ATOM 40 CB PHE A 104 2.799 -8.071 -0.194 1.00 0.00 C ATOM 41 CG PHE A 104 3.350 -7.870 -1.607 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.553 -8.096 -2.686 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.637 -7.467 -1.785 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.065 -7.910 -3.998 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.149 -7.281 -3.096 1.00 0.00 C ATOM 46 CZ PHE A 104 4.352 -7.507 -4.174 1.00 0.00 C ATOM 0 H PHE A 104 2.866 -5.665 -0.488 1.00 0.00 H new ATOM 0 HA PHE A 104 0.676 -7.578 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.588 -7.856 0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.528 -9.119 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.531 -8.417 -2.545 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.270 -7.288 -0.928 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.433 -8.088 -4.855 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.171 -6.960 -3.237 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.741 -7.366 -5.171 1.00 0.00 H new ATOM 56 N VAL A 105 0.108 -6.973 2.022 1.00 0.00 N ATOM 57 CA VAL A 105 -0.252 -6.944 3.429 1.00 0.00 C ATOM 58 C VAL A 105 -1.184 -8.117 3.738 1.00 0.00 C ATOM 59 O VAL A 105 -1.944 -8.554 2.875 1.00 0.00 O ATOM 60 CB VAL A 105 -0.863 -5.586 3.784 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.480 -5.611 5.184 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.176 -4.469 3.663 1.00 0.00 C ATOM 0 H VAL A 105 -0.667 -6.808 1.380 1.00 0.00 H new ATOM 0 HA VAL A 105 0.635 -7.061 4.052 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.661 -5.381 3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.907 -4.634 5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.264 -6.367 5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.709 -5.849 5.917 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.284 -3.515 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.005 -4.668 4.343 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.548 -4.428 2.639 1.00 0.00 H new ATOM 72 N CYS A 106 -1.095 -8.594 4.971 1.00 0.00 N ATOM 73 CA CYS A 106 -1.921 -9.708 5.404 1.00 0.00 C ATOM 74 C CYS A 106 -3.241 -9.149 5.937 1.00 0.00 C ATOM 75 O CYS A 106 -3.295 -8.630 7.051 1.00 0.00 O ATOM 76 CB CYS A 106 -1.204 -10.571 6.445 1.00 0.00 C ATOM 77 SG CYS A 106 -2.289 -11.949 6.968 1.00 0.00 S ATOM 0 H CYS A 106 -0.463 -8.229 5.684 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.122 -10.366 4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.277 -10.965 6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.932 -9.964 7.308 1.00 0.00 H new ATOM 82 N GLU A 107 -4.274 -9.273 5.116 1.00 0.00 N ATOM 83 CA GLU A 107 -5.591 -8.787 5.491 1.00 0.00 C ATOM 84 C GLU A 107 -6.054 -9.454 6.786 1.00 0.00 C ATOM 85 O GLU A 107 -6.892 -8.911 7.504 1.00 0.00 O ATOM 86 CB GLU A 107 -6.600 -9.015 4.365 1.00 0.00 C ATOM 87 CG GLU A 107 -6.331 -8.076 3.187 1.00 0.00 C ATOM 88 CD GLU A 107 -6.989 -6.713 3.410 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.362 -5.887 4.106 1.00 0.00 O ATOM 90 OE2 GLU A 107 -8.105 -6.529 2.879 1.00 0.00 O ATOM 0 H GLU A 107 -4.225 -9.703 4.192 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.525 -7.713 5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.547 -10.050 4.029 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.611 -8.853 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.256 -7.948 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.712 -8.522 2.268 1.00 0.00 H new ATOM 97 N VAL A 108 -5.489 -10.624 7.047 1.00 0.00 N ATOM 98 CA VAL A 108 -5.834 -11.372 8.245 1.00 0.00 C ATOM 99 C VAL A 108 -5.376 -10.591 9.478 1.00 0.00 C ATOM 100 O VAL A 108 -6.200 -10.118 10.259 1.00 0.00 O ATOM 101 CB VAL A 108 -5.237 -12.779 8.173 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.252 -13.451 9.547 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.970 -13.633 7.136 1.00 0.00 C ATOM 0 H VAL A 108 -4.795 -11.073 6.449 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.914 -11.495 8.321 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.198 -12.687 7.857 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.822 -14.450 9.468 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.665 -12.858 10.249 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.279 -13.525 9.905 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.526 -14.628 7.105 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.022 -13.713 7.409 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.885 -13.167 6.155 1.00 0.00 H new ATOM 113 N CYS A 109 -4.062 -10.480 9.615 1.00 0.00 N ATOM 114 CA CYS A 109 -3.485 -9.764 10.740 1.00 0.00 C ATOM 115 C CYS A 109 -3.097 -8.361 10.270 1.00 0.00 C ATOM 116 O CYS A 109 -3.467 -7.368 10.895 1.00 0.00 O ATOM 117 CB CYS A 109 -2.294 -10.515 11.337 1.00 0.00 C ATOM 118 SG CYS A 109 -0.848 -10.383 10.224 1.00 0.00 S ATOM 0 H CYS A 109 -3.381 -10.874 8.966 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.221 -9.687 11.540 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -2.048 -10.104 12.316 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.553 -11.563 11.487 1.00 0.00 H new ATOM 123 N THR A 110 -2.356 -8.323 9.172 1.00 0.00 N ATOM 124 CA THR A 110 -1.914 -7.059 8.609 1.00 0.00 C ATOM 125 C THR A 110 -0.410 -7.098 8.327 1.00 0.00 C ATOM 126 O THR A 110 0.162 -6.115 7.859 1.00 0.00 O ATOM 127 CB THR A 110 -2.323 -5.944 9.575 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.768 -4.765 8.999 1.00 0.00 O ATOM 129 CG2 THR A 110 -1.625 -6.060 10.932 1.00 0.00 C ATOM 0 H THR A 110 -2.050 -9.149 8.657 1.00 0.00 H new ATOM 0 HA THR A 110 -2.388 -6.866 7.647 1.00 0.00 H new ATOM 0 HB THR A 110 -3.403 -5.967 9.719 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.217 -5.007 8.226 1.00 0.00 H new ATOM 0 HG21 THR A 110 -1.950 -5.245 11.579 1.00 0.00 H new ATOM 0 HG22 THR A 110 -1.881 -7.014 11.393 1.00 0.00 H new ATOM 0 HG23 THR A 110 -0.546 -6.003 10.792 1.00 0.00 H new ATOM 137 N ARG A 111 0.185 -8.243 8.624 1.00 0.00 N ATOM 138 CA ARG A 111 1.611 -8.423 8.408 1.00 0.00 C ATOM 139 C ARG A 111 1.963 -8.157 6.943 1.00 0.00 C ATOM 140 O ARG A 111 1.443 -8.818 6.046 1.00 0.00 O ATOM 141 CB ARG A 111 2.050 -9.839 8.782 1.00 0.00 C ATOM 142 CG ARG A 111 2.570 -9.890 10.220 1.00 0.00 C ATOM 143 CD ARG A 111 4.045 -10.294 10.257 1.00 0.00 C ATOM 144 NE ARG A 111 4.814 -9.331 11.076 1.00 0.00 N ATOM 145 CZ ARG A 111 6.132 -9.416 11.296 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.598 -10.196 12.281 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.987 -8.722 10.532 1.00 0.00 N ATOM 0 H ARG A 111 -0.294 -9.056 9.012 1.00 0.00 H new ATOM 0 HA ARG A 111 2.136 -7.712 9.046 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.210 -10.525 8.671 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.829 -10.175 8.098 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.445 -8.915 10.690 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.980 -10.601 10.799 1.00 0.00 H new ATOM 0 HD2 ARG A 111 4.145 -11.297 10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.447 -10.325 9.244 1.00 0.00 H new ATOM 0 HE ARG A 111 4.308 -8.553 11.500 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.949 -10.725 12.863 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.602 -10.261 12.449 1.00 0.00 H new ATOM 0 HH21 ARG A 111 6.634 -8.128 9.782 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.991 -8.788 10.701 1.00 0.00 H new ATOM 161 N ALA A 112 2.845 -7.187 6.746 1.00 0.00 N ATOM 162 CA ALA A 112 3.273 -6.826 5.405 1.00 0.00 C ATOM 163 C ALA A 112 4.558 -7.583 5.063 1.00 0.00 C ATOM 164 O ALA A 112 5.370 -7.863 5.944 1.00 0.00 O ATOM 165 CB ALA A 112 3.448 -5.308 5.317 1.00 0.00 C ATOM 0 H ALA A 112 3.274 -6.640 7.493 1.00 0.00 H new ATOM 0 HA ALA A 112 2.519 -7.110 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.769 -5.036 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.500 -4.819 5.540 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.200 -4.986 6.037 1.00 0.00 H new ATOM 171 N PHE A 113 4.702 -7.892 3.783 1.00 0.00 N ATOM 172 CA PHE A 113 5.875 -8.610 3.314 1.00 0.00 C ATOM 173 C PHE A 113 6.398 -8.011 2.008 1.00 0.00 C ATOM 174 O PHE A 113 5.629 -7.462 1.219 1.00 0.00 O ATOM 175 CB PHE A 113 5.442 -10.055 3.061 1.00 0.00 C ATOM 176 CG PHE A 113 5.062 -10.822 4.329 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.031 -11.388 5.098 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.755 -10.939 4.688 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.678 -12.099 6.275 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.403 -11.651 5.865 1.00 0.00 C ATOM 181 CZ PHE A 113 4.371 -12.215 6.634 1.00 0.00 C ATOM 0 H PHE A 113 4.026 -7.658 3.056 1.00 0.00 H new ATOM 0 HA PHE A 113 6.671 -8.547 4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.591 -10.054 2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.252 -10.583 2.558 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.069 -11.296 4.813 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.985 -10.490 4.078 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.447 -12.548 6.886 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.365 -11.744 6.149 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.103 -12.755 7.530 1.00 0.00 H new ATOM 191 N ALA A 114 7.704 -8.136 1.818 1.00 0.00 N ATOM 192 CA ALA A 114 8.340 -7.614 0.621 1.00 0.00 C ATOM 193 C ALA A 114 8.130 -8.596 -0.533 1.00 0.00 C ATOM 194 O ALA A 114 7.934 -8.185 -1.676 1.00 0.00 O ATOM 195 CB ALA A 114 9.821 -7.352 0.902 1.00 0.00 C ATOM 0 H ALA A 114 8.339 -8.592 2.474 1.00 0.00 H new ATOM 0 HA ALA A 114 7.891 -6.664 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.298 -6.960 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.915 -6.625 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.306 -8.283 1.194 1.00 0.00 H new ATOM 201 N ARG A 115 8.179 -9.876 -0.194 1.00 0.00 N ATOM 202 CA ARG A 115 7.997 -10.921 -1.188 1.00 0.00 C ATOM 203 C ARG A 115 6.616 -11.563 -1.036 1.00 0.00 C ATOM 204 O ARG A 115 6.294 -12.109 0.019 1.00 0.00 O ATOM 205 CB ARG A 115 9.072 -12.001 -1.054 1.00 0.00 C ATOM 206 CG ARG A 115 10.393 -11.403 -0.570 1.00 0.00 C ATOM 207 CD ARG A 115 10.879 -10.306 -1.519 1.00 0.00 C ATOM 208 NE ARG A 115 10.742 -10.754 -2.922 1.00 0.00 N ATOM 209 CZ ARG A 115 11.758 -11.206 -3.670 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.549 -12.182 -3.206 1.00 0.00 N ATOM 211 NH2 ARG A 115 11.984 -10.680 -4.882 1.00 0.00 N ATOM 0 H ARG A 115 8.342 -10.213 0.755 1.00 0.00 H new ATOM 0 HA ARG A 115 8.081 -10.461 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.738 -12.767 -0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.222 -12.491 -2.016 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.265 -10.992 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.147 -12.187 -0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.301 -9.395 -1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.920 -10.064 -1.306 1.00 0.00 H new ATOM 0 HE ARG A 115 9.816 -10.717 -3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.378 -12.581 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.322 -12.526 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 115 11.383 -9.936 -5.235 1.00 0.00 H new ATOM 0 HH22 ARG A 115 12.757 -11.024 -5.451 1.00 0.00 H new ATOM 225 N GLN A 116 5.837 -11.477 -2.104 1.00 0.00 N ATOM 226 CA GLN A 116 4.499 -12.043 -2.102 1.00 0.00 C ATOM 227 C GLN A 116 4.515 -13.440 -1.481 1.00 0.00 C ATOM 228 O GLN A 116 3.712 -13.740 -0.598 1.00 0.00 O ATOM 229 CB GLN A 116 3.917 -12.077 -3.517 1.00 0.00 C ATOM 230 CG GLN A 116 3.116 -10.807 -3.811 1.00 0.00 C ATOM 231 CD GLN A 116 1.849 -11.130 -4.606 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.887 -11.680 -4.095 1.00 0.00 O ATOM 233 NE2 GLN A 116 1.902 -10.758 -5.882 1.00 0.00 N ATOM 0 H GLN A 116 6.107 -11.024 -2.977 1.00 0.00 H new ATOM 0 HA GLN A 116 3.856 -11.405 -1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.723 -12.179 -4.243 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.275 -12.950 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.847 -10.317 -2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.733 -10.105 -4.372 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.739 -10.302 -6.246 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.106 -10.929 -6.497 1.00 0.00 H new ATOM 242 N GLU A 117 5.436 -14.259 -1.968 1.00 0.00 N ATOM 243 CA GLU A 117 5.566 -15.619 -1.472 1.00 0.00 C ATOM 244 C GLU A 117 5.581 -15.626 0.058 1.00 0.00 C ATOM 245 O GLU A 117 4.970 -16.490 0.685 1.00 0.00 O ATOM 246 CB GLU A 117 6.819 -16.290 -2.036 1.00 0.00 C ATOM 247 CG GLU A 117 7.416 -17.275 -1.028 1.00 0.00 C ATOM 248 CD GLU A 117 6.842 -18.679 -1.228 1.00 0.00 C ATOM 249 OE1 GLU A 117 5.604 -18.770 -1.373 1.00 0.00 O ATOM 250 OE2 GLU A 117 7.654 -19.629 -1.230 1.00 0.00 O ATOM 0 H GLU A 117 6.099 -14.007 -2.701 1.00 0.00 H new ATOM 0 HA GLU A 117 4.703 -16.193 -1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.571 -16.814 -2.959 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.559 -15.531 -2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.500 -17.302 -1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.208 -16.934 -0.014 1.00 0.00 H new ATOM 257 N ALA A 118 6.287 -14.653 0.615 1.00 0.00 N ATOM 258 CA ALA A 118 6.390 -14.537 2.060 1.00 0.00 C ATOM 259 C ALA A 118 4.996 -14.322 2.651 1.00 0.00 C ATOM 260 O ALA A 118 4.726 -14.728 3.780 1.00 0.00 O ATOM 261 CB ALA A 118 7.355 -13.403 2.414 1.00 0.00 C ATOM 0 H ALA A 118 6.793 -13.938 0.092 1.00 0.00 H new ATOM 0 HA ALA A 118 6.792 -15.454 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.432 -13.316 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.338 -13.618 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.982 -12.466 2.000 1.00 0.00 H new ATOM 267 N LEU A 119 4.145 -13.683 1.861 1.00 0.00 N ATOM 268 CA LEU A 119 2.785 -13.408 2.292 1.00 0.00 C ATOM 269 C LEU A 119 1.953 -14.689 2.185 1.00 0.00 C ATOM 270 O LEU A 119 1.476 -15.209 3.192 1.00 0.00 O ATOM 271 CB LEU A 119 2.203 -12.230 1.510 1.00 0.00 C ATOM 272 CG LEU A 119 0.675 -12.136 1.476 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.093 -12.172 2.890 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.219 -10.898 0.700 1.00 0.00 C ATOM 0 H LEU A 119 4.371 -13.348 0.925 1.00 0.00 H new ATOM 0 HA LEU A 119 2.771 -13.104 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.595 -11.307 1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.567 -12.286 0.484 1.00 0.00 H new ATOM 0 HG LEU A 119 0.290 -13.008 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -0.994 -12.104 2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.375 -13.106 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.482 -11.332 3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.870 -10.855 0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.614 -10.002 1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.588 -10.954 -0.324 1.00 0.00 H new ATOM 286 N LYS A 120 1.805 -15.158 0.955 1.00 0.00 N ATOM 287 CA LYS A 120 1.039 -16.368 0.704 1.00 0.00 C ATOM 288 C LYS A 120 1.361 -17.404 1.782 1.00 0.00 C ATOM 289 O LYS A 120 0.459 -17.934 2.429 1.00 0.00 O ATOM 290 CB LYS A 120 1.279 -16.868 -0.722 1.00 0.00 C ATOM 291 CG LYS A 120 0.713 -18.276 -0.912 1.00 0.00 C ATOM 292 CD LYS A 120 0.528 -18.597 -2.396 1.00 0.00 C ATOM 293 CE LYS A 120 1.843 -19.068 -3.023 1.00 0.00 C ATOM 294 NZ LYS A 120 1.926 -20.546 -3.002 1.00 0.00 N ATOM 0 H LYS A 120 2.202 -14.723 0.122 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.029 -16.163 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.813 -16.186 -1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.348 -16.870 -0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 120 1.384 -19.006 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.244 -18.360 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.232 -19.370 -2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 120 0.167 -17.713 -2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 120 1.913 -18.708 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 120 2.686 -18.643 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 2.824 -20.849 -3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 1.881 -20.882 -2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 1.132 -20.946 -3.542 1.00 0.00 H new ATOM 308 N ARG A 121 2.652 -17.662 1.942 1.00 0.00 N ATOM 309 CA ARG A 121 3.104 -18.626 2.931 1.00 0.00 C ATOM 310 C ARG A 121 2.608 -18.231 4.323 1.00 0.00 C ATOM 311 O ARG A 121 2.191 -19.086 5.103 1.00 0.00 O ATOM 312 CB ARG A 121 4.631 -18.720 2.949 1.00 0.00 C ATOM 313 CG ARG A 121 5.131 -19.260 4.290 1.00 0.00 C ATOM 314 CD ARG A 121 6.364 -20.146 4.098 1.00 0.00 C ATOM 315 NE ARG A 121 7.352 -19.877 5.167 1.00 0.00 N ATOM 316 CZ ARG A 121 7.517 -20.649 6.250 1.00 0.00 C ATOM 317 NH1 ARG A 121 6.541 -21.483 6.633 1.00 0.00 N ATOM 318 NH2 ARG A 121 8.658 -20.587 6.949 1.00 0.00 N ATOM 0 H ARG A 121 3.398 -17.221 1.404 1.00 0.00 H new ATOM 0 HA ARG A 121 2.694 -19.598 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.968 -19.371 2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.062 -17.736 2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 121 5.375 -18.430 4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.339 -19.832 4.774 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.074 -21.196 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 121 6.811 -19.955 3.122 1.00 0.00 H new ATOM 0 HE ARG A 121 7.945 -19.052 5.073 1.00 0.00 H new ATOM 0 HH11 ARG A 121 5.672 -21.530 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 121 6.667 -22.071 7.457 1.00 0.00 H new ATOM 0 HH21 ARG A 121 9.401 -19.952 6.657 1.00 0.00 H new ATOM 0 HH22 ARG A 121 8.784 -21.174 7.773 1.00 0.00 H new ATOM 332 N HIS A 122 2.669 -16.936 4.593 1.00 0.00 N ATOM 333 CA HIS A 122 2.231 -16.418 5.878 1.00 0.00 C ATOM 334 C HIS A 122 0.742 -16.714 6.070 1.00 0.00 C ATOM 335 O HIS A 122 0.343 -17.273 7.090 1.00 0.00 O ATOM 336 CB HIS A 122 2.560 -14.929 6.005 1.00 0.00 C ATOM 337 CG HIS A 122 1.835 -14.232 7.131 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.399 -14.038 8.380 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.586 -13.685 7.182 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.521 -13.404 9.141 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.397 -13.186 8.398 1.00 0.00 N ATOM 0 H HIS A 122 3.015 -16.229 3.944 1.00 0.00 H new ATOM 0 HA HIS A 122 2.773 -16.920 6.680 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.634 -14.816 6.154 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.314 -14.432 5.066 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.333 -14.333 8.665 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.127 -13.662 6.371 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.668 -13.111 10.170 1.00 0.00 H new ATOM 349 N TYR A 123 -0.039 -16.324 5.073 1.00 0.00 N ATOM 350 CA TYR A 123 -1.475 -16.541 5.119 1.00 0.00 C ATOM 351 C TYR A 123 -1.800 -17.979 5.528 1.00 0.00 C ATOM 352 O TYR A 123 -2.674 -18.208 6.362 1.00 0.00 O ATOM 353 CB TYR A 123 -1.984 -16.300 3.696 1.00 0.00 C ATOM 354 CG TYR A 123 -3.044 -15.202 3.592 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.293 -15.393 4.147 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.751 -14.020 2.942 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.291 -14.360 4.049 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.750 -12.987 2.843 1.00 0.00 C ATOM 359 CZ TYR A 123 -4.970 -13.208 3.402 1.00 0.00 C ATOM 360 OH TYR A 123 -5.912 -12.232 3.309 1.00 0.00 O ATOM 0 H TYR A 123 0.295 -15.859 4.229 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.940 -15.877 5.847 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.140 -16.037 3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.399 -17.230 3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.522 -16.318 4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.774 -13.870 2.508 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.272 -14.497 4.479 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.535 -12.058 2.336 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.506 -12.276 4.087 1.00 0.00 H new ATOM 370 N ARG A 124 -1.079 -18.910 4.920 1.00 0.00 N ATOM 371 CA ARG A 124 -1.280 -20.319 5.211 1.00 0.00 C ATOM 372 C ARG A 124 -1.396 -20.539 6.721 1.00 0.00 C ATOM 373 O ARG A 124 -2.310 -21.220 7.184 1.00 0.00 O ATOM 374 CB ARG A 124 -0.126 -21.163 4.666 1.00 0.00 C ATOM 375 CG ARG A 124 0.304 -22.224 5.683 1.00 0.00 C ATOM 376 CD ARG A 124 1.369 -23.149 5.091 1.00 0.00 C ATOM 377 NE ARG A 124 1.232 -23.204 3.618 1.00 0.00 N ATOM 378 CZ ARG A 124 0.493 -24.111 2.966 1.00 0.00 C ATOM 379 NH1 ARG A 124 -0.305 -24.942 3.649 1.00 0.00 N ATOM 380 NH2 ARG A 124 0.555 -24.188 1.629 1.00 0.00 N ATOM 0 H ARG A 124 -0.355 -18.716 4.228 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.204 -20.630 4.724 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.431 -21.646 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.720 -20.518 4.427 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.695 -21.739 6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 124 -0.562 -22.810 5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 124 2.363 -22.790 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.267 -24.150 5.511 1.00 0.00 H new ATOM 0 HE ARG A 124 1.732 -22.508 3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -0.350 -24.884 4.666 1.00 0.00 H new ATOM 0 HH12 ARG A 124 -0.868 -25.632 3.152 1.00 0.00 H new ATOM 0 HH21 ARG A 124 1.164 -23.556 1.109 1.00 0.00 H new ATOM 0 HH22 ARG A 124 -0.007 -24.878 1.131 1.00 0.00 H new ATOM 394 N SER A 125 -0.457 -19.949 7.446 1.00 0.00 N ATOM 395 CA SER A 125 -0.443 -20.072 8.894 1.00 0.00 C ATOM 396 C SER A 125 -1.838 -19.789 9.456 1.00 0.00 C ATOM 397 O SER A 125 -2.331 -20.530 10.305 1.00 0.00 O ATOM 398 CB SER A 125 0.583 -19.125 9.516 1.00 0.00 C ATOM 399 OG SER A 125 0.200 -17.759 9.382 1.00 0.00 O ATOM 0 H SER A 125 0.299 -19.385 7.058 1.00 0.00 H new ATOM 0 HA SER A 125 -0.156 -21.092 9.149 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.704 -19.365 10.572 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.552 -19.278 9.041 1.00 0.00 H new ATOM 0 HG SER A 125 0.535 -17.407 8.531 1.00 0.00 H new ATOM 405 N HIS A 126 -2.433 -18.714 8.962 1.00 0.00 N ATOM 406 CA HIS A 126 -3.761 -18.323 9.405 1.00 0.00 C ATOM 407 C HIS A 126 -4.745 -19.464 9.143 1.00 0.00 C ATOM 408 O HIS A 126 -5.586 -19.771 9.987 1.00 0.00 O ATOM 409 CB HIS A 126 -4.188 -17.009 8.748 1.00 0.00 C ATOM 410 CG HIS A 126 -3.436 -15.799 9.249 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.273 -15.523 10.595 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.805 -14.798 8.572 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.575 -14.403 10.711 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.286 -13.954 9.455 1.00 0.00 N ATOM 0 H HIS A 126 -2.020 -18.101 8.259 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.750 -18.138 10.479 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.047 -17.091 7.670 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.254 -16.858 8.920 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.630 -16.086 11.367 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.739 -14.707 7.498 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.285 -13.929 11.637 1.00 0.00 H new ATOM 422 N THR A 127 -4.609 -20.063 7.968 1.00 0.00 N ATOM 423 CA THR A 127 -5.477 -21.164 7.584 1.00 0.00 C ATOM 424 C THR A 127 -5.844 -22.006 8.809 1.00 0.00 C ATOM 425 O THR A 127 -6.966 -22.499 8.912 1.00 0.00 O ATOM 426 CB THR A 127 -4.769 -21.962 6.488 1.00 0.00 C ATOM 427 OG1 THR A 127 -4.175 -20.965 5.662 1.00 0.00 O ATOM 428 CG2 THR A 127 -5.753 -22.678 5.558 1.00 0.00 C ATOM 0 H THR A 127 -3.911 -19.807 7.270 1.00 0.00 H new ATOM 0 HA THR A 127 -6.423 -20.801 7.183 1.00 0.00 H new ATOM 0 HB THR A 127 -4.102 -22.693 6.944 1.00 0.00 H new ATOM 0 HG1 THR A 127 -4.266 -21.223 4.721 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.200 -23.230 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.363 -23.371 6.138 1.00 0.00 H new ATOM 0 HG23 THR A 127 -6.398 -21.943 5.076 1.00 0.00 H new ATOM 436 N ASN A 128 -4.877 -22.143 9.704 1.00 0.00 N ATOM 437 CA ASN A 128 -5.084 -22.916 10.916 1.00 0.00 C ATOM 438 C ASN A 128 -3.785 -22.948 11.723 1.00 0.00 C ATOM 439 O ASN A 128 -2.807 -23.568 11.310 1.00 0.00 O ATOM 440 CB ASN A 128 -5.473 -24.360 10.590 1.00 0.00 C ATOM 441 CG ASN A 128 -6.431 -24.921 11.642 1.00 0.00 C ATOM 442 OD1 ASN A 128 -5.823 -25.409 12.720 1.00 0.00 O flip ATOM 443 ND2 ASN A 128 -7.641 -24.912 11.486 1.00 0.00 N flip ATOM 0 H ASN A 128 -3.948 -21.732 9.614 1.00 0.00 H new ATOM 0 HA ASN A 128 -5.888 -22.445 11.482 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -5.942 -24.401 9.607 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -4.577 -24.979 10.541 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -8.042 -24.522 10.633 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -8.251 -25.295 12.208 1.00 0.00 H new ATOM 450 N GLU A 129 -3.818 -22.272 12.863 1.00 0.00 N ATOM 451 CA GLU A 129 -2.654 -22.215 13.732 1.00 0.00 C ATOM 452 C GLU A 129 -2.389 -23.587 14.355 1.00 0.00 C ATOM 453 O GLU A 129 -1.351 -24.197 14.104 1.00 0.00 O ATOM 454 CB GLU A 129 -2.831 -21.147 14.814 1.00 0.00 C ATOM 455 CG GLU A 129 -1.642 -21.141 15.778 1.00 0.00 C ATOM 456 CD GLU A 129 -1.873 -22.109 16.940 1.00 0.00 C ATOM 457 OE1 GLU A 129 -3.042 -22.512 17.118 1.00 0.00 O ATOM 458 OE2 GLU A 129 -0.876 -22.423 17.624 1.00 0.00 O ATOM 0 H GLU A 129 -4.631 -21.760 13.204 1.00 0.00 H new ATOM 0 HA GLU A 129 -1.788 -21.938 13.131 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -2.932 -20.166 14.349 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -3.751 -21.334 15.367 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -0.734 -21.420 15.243 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -1.488 -20.134 16.164 1.00 0.00 H new ATOM 465 N LYS A 130 -3.347 -24.033 15.156 1.00 0.00 N ATOM 466 CA LYS A 130 -3.229 -25.322 15.816 1.00 0.00 C ATOM 467 C LYS A 130 -3.455 -26.436 14.793 1.00 0.00 C ATOM 468 O LYS A 130 -4.591 -26.845 14.557 1.00 0.00 O ATOM 469 CB LYS A 130 -4.169 -25.394 17.022 1.00 0.00 C ATOM 470 CG LYS A 130 -3.500 -26.112 18.195 1.00 0.00 C ATOM 471 CD LYS A 130 -4.315 -27.334 18.626 1.00 0.00 C ATOM 472 CE LYS A 130 -4.674 -28.205 17.421 1.00 0.00 C ATOM 473 NZ LYS A 130 -4.769 -29.627 17.821 1.00 0.00 N ATOM 0 H LYS A 130 -4.207 -23.525 15.362 1.00 0.00 H new ATOM 0 HA LYS A 130 -2.224 -25.455 16.216 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -4.457 -24.387 17.324 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -5.084 -25.918 16.744 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -2.495 -26.423 17.910 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.396 -25.425 19.035 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.745 -27.920 19.346 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -5.226 -27.009 19.129 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.623 -27.876 16.996 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.919 -28.089 16.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -5.013 -30.205 16.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.855 -29.941 18.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -5.505 -29.735 18.547 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.270 -12.288 9.023 1.00 0.00 ZN