USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 127 THR OG1 : rot 180:sc= 0.215 USER MOD Set 1.2: A 128 ASN : amide:sc= -1.02 K(o=-0.8,f=-0.084) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot 67:sc= 0.2 USER MOD Single : A 116 GLN : amide:sc= -4! C(o=-4!,f=-6.4!) USER MOD Single : A 118 HIS : no HD1:sc= -0.0295 X(o=-0.03,f=-0.0043) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 162:sc= 0.0285 USER MOD Single : A 125 SER OG : rot -70:sc= 0.74 USER MOD Single : A 130 LYS NZ :NH3+ 169:sc= -0.3 (180deg=-0.696) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 0.604 -0.141 -1.401 1.00 0.00 N ATOM 2 CA ARG A 102 0.523 -0.937 -0.189 1.00 0.00 C ATOM 3 C ARG A 102 1.090 -2.337 -0.434 1.00 0.00 C ATOM 4 O ARG A 102 0.354 -3.256 -0.790 1.00 0.00 O ATOM 5 CB ARG A 102 -0.924 -1.059 0.294 1.00 0.00 C ATOM 6 CG ARG A 102 -0.986 -1.183 1.818 1.00 0.00 C ATOM 7 CD ARG A 102 -2.424 -1.056 2.321 1.00 0.00 C ATOM 8 NE ARG A 102 -3.248 -2.164 1.789 1.00 0.00 N ATOM 9 CZ ARG A 102 -4.508 -2.025 1.360 1.00 0.00 C ATOM 10 NH1 ARG A 102 -4.835 -1.002 0.558 1.00 0.00 N ATOM 11 NH2 ARG A 102 -5.446 -2.908 1.732 1.00 0.00 N ATOM 0 HA ARG A 102 1.110 -0.432 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -1.493 -0.186 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -1.392 -1.930 -0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -0.573 -2.144 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -0.368 -0.410 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -2.439 -1.072 3.411 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -2.843 -0.099 2.010 1.00 0.00 H new ATOM 0 HE ARG A 102 -2.829 -3.093 1.747 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -4.123 -0.329 0.274 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -5.796 -0.897 0.231 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -5.200 -3.687 2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -6.406 -2.801 1.404 1.00 0.00 H new ATOM 25 N SER A 103 2.394 -2.456 -0.234 1.00 0.00 N ATOM 26 CA SER A 103 3.069 -3.727 -0.430 1.00 0.00 C ATOM 27 C SER A 103 2.279 -4.849 0.248 1.00 0.00 C ATOM 28 O SER A 103 2.022 -4.793 1.450 1.00 0.00 O ATOM 29 CB SER A 103 4.499 -3.682 0.114 1.00 0.00 C ATOM 30 OG SER A 103 5.465 -3.613 -0.930 1.00 0.00 O ATOM 0 H SER A 103 3.002 -1.692 0.062 1.00 0.00 H new ATOM 0 HA SER A 103 3.123 -3.924 -1.501 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.611 -2.818 0.769 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.684 -4.568 0.721 1.00 0.00 H new ATOM 0 HG SER A 103 6.364 -3.584 -0.542 1.00 0.00 H new ATOM 36 N PHE A 104 1.915 -5.840 -0.551 1.00 0.00 N ATOM 37 CA PHE A 104 1.160 -6.972 -0.043 1.00 0.00 C ATOM 38 C PHE A 104 1.094 -6.946 1.485 1.00 0.00 C ATOM 39 O PHE A 104 2.125 -6.961 2.155 1.00 0.00 O ATOM 40 CB PHE A 104 1.896 -8.237 -0.489 1.00 0.00 C ATOM 41 CG PHE A 104 2.449 -8.167 -1.914 1.00 0.00 C ATOM 42 CD1 PHE A 104 3.701 -7.683 -2.135 1.00 0.00 C ATOM 43 CD2 PHE A 104 1.689 -8.590 -2.959 1.00 0.00 C ATOM 44 CE1 PHE A 104 4.214 -7.616 -3.457 1.00 0.00 C ATOM 45 CE2 PHE A 104 2.202 -8.524 -4.281 1.00 0.00 C ATOM 46 CZ PHE A 104 3.453 -8.039 -4.503 1.00 0.00 C ATOM 0 H PHE A 104 2.129 -5.883 -1.547 1.00 0.00 H new ATOM 0 HA PHE A 104 0.139 -6.940 -0.424 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.719 -8.428 0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.216 -9.085 -0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 104 4.305 -7.350 -1.304 1.00 0.00 H new ATOM 0 HD2 PHE A 104 0.696 -8.976 -2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 104 5.207 -7.230 -3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 104 1.598 -8.859 -5.111 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.842 -7.990 -5.509 1.00 0.00 H new ATOM 56 N VAL A 105 -0.130 -6.908 1.992 1.00 0.00 N ATOM 57 CA VAL A 105 -0.344 -6.880 3.429 1.00 0.00 C ATOM 58 C VAL A 105 -1.390 -7.931 3.805 1.00 0.00 C ATOM 59 O VAL A 105 -2.523 -7.884 3.326 1.00 0.00 O ATOM 60 CB VAL A 105 -0.729 -5.467 3.873 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.696 -5.344 5.397 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.176 -4.421 3.219 1.00 0.00 C ATOM 0 H VAL A 105 -0.983 -6.896 1.433 1.00 0.00 H new ATOM 0 HA VAL A 105 0.575 -7.133 3.957 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.751 -5.279 3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.973 -4.330 5.686 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.400 -6.052 5.834 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.309 -5.562 5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.119 -3.426 3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.212 -4.607 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.081 -4.484 2.135 1.00 0.00 H new ATOM 72 N CYS A 106 -0.974 -8.854 4.659 1.00 0.00 N ATOM 73 CA CYS A 106 -1.861 -9.915 5.105 1.00 0.00 C ATOM 74 C CYS A 106 -3.077 -9.274 5.779 1.00 0.00 C ATOM 75 O CYS A 106 -3.059 -9.012 6.981 1.00 0.00 O ATOM 76 CB CYS A 106 -1.146 -10.898 6.035 1.00 0.00 C ATOM 77 SG CYS A 106 -2.180 -12.386 6.286 1.00 0.00 S ATOM 0 H CYS A 106 -0.034 -8.889 5.054 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.189 -10.502 4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.184 -11.181 5.608 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.941 -10.421 6.994 1.00 0.00 H new ATOM 82 N GLU A 107 -4.104 -9.038 4.975 1.00 0.00 N ATOM 83 CA GLU A 107 -5.324 -8.432 5.478 1.00 0.00 C ATOM 84 C GLU A 107 -5.761 -9.116 6.775 1.00 0.00 C ATOM 85 O GLU A 107 -6.492 -8.533 7.574 1.00 0.00 O ATOM 86 CB GLU A 107 -6.437 -8.486 4.429 1.00 0.00 C ATOM 87 CG GLU A 107 -6.852 -9.931 4.145 1.00 0.00 C ATOM 88 CD GLU A 107 -7.091 -10.149 2.649 1.00 0.00 C ATOM 89 OE1 GLU A 107 -8.159 -9.702 2.174 1.00 0.00 O ATOM 90 OE2 GLU A 107 -6.203 -10.756 2.015 1.00 0.00 O ATOM 0 H GLU A 107 -4.115 -9.256 3.979 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.123 -7.383 5.693 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.299 -7.918 4.779 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -6.097 -8.014 3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.076 -10.612 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.759 -10.168 4.700 1.00 0.00 H new ATOM 97 N VAL A 108 -5.294 -10.345 6.945 1.00 0.00 N ATOM 98 CA VAL A 108 -5.627 -11.115 8.131 1.00 0.00 C ATOM 99 C VAL A 108 -4.952 -10.483 9.350 1.00 0.00 C ATOM 100 O VAL A 108 -5.616 -9.867 10.183 1.00 0.00 O ATOM 101 CB VAL A 108 -5.242 -12.582 7.929 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.413 -13.378 9.224 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.050 -13.208 6.790 1.00 0.00 C ATOM 0 H VAL A 108 -4.688 -10.826 6.281 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.702 -11.097 8.308 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.188 -12.617 7.652 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.133 -14.417 9.052 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.775 -12.953 9.999 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.454 -13.331 9.545 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.758 -14.251 6.667 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.113 -13.155 7.026 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.856 -12.665 5.865 1.00 0.00 H new ATOM 113 N CYS A 109 -3.640 -10.657 9.417 1.00 0.00 N ATOM 114 CA CYS A 109 -2.868 -10.111 10.520 1.00 0.00 C ATOM 115 C CYS A 109 -2.251 -8.786 10.066 1.00 0.00 C ATOM 116 O CYS A 109 -1.292 -8.305 10.668 1.00 0.00 O ATOM 117 CB CYS A 109 -1.805 -11.097 11.009 1.00 0.00 C ATOM 118 SG CYS A 109 -0.462 -11.232 9.775 1.00 0.00 S ATOM 0 H CYS A 109 -3.092 -11.169 8.725 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.524 -9.932 11.372 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.400 -10.764 11.964 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.255 -12.075 11.178 1.00 0.00 H new ATOM 123 N THR A 110 -2.826 -8.235 9.007 1.00 0.00 N ATOM 124 CA THR A 110 -2.345 -6.976 8.466 1.00 0.00 C ATOM 125 C THR A 110 -0.818 -6.913 8.537 1.00 0.00 C ATOM 126 O THR A 110 -0.258 -5.997 9.136 1.00 0.00 O ATOM 127 CB THR A 110 -3.036 -5.840 9.224 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.497 -5.924 10.540 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.533 -6.090 9.417 1.00 0.00 C ATOM 0 H THR A 110 -3.620 -8.638 8.510 1.00 0.00 H new ATOM 0 HA THR A 110 -2.594 -6.879 7.409 1.00 0.00 H new ATOM 0 HB THR A 110 -2.892 -4.903 8.685 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.545 -5.693 10.519 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.974 -5.254 9.960 1.00 0.00 H new ATOM 0 HG22 THR A 110 -5.014 -6.185 8.444 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.678 -7.009 9.985 1.00 0.00 H new ATOM 137 N ARG A 111 -0.188 -7.899 7.916 1.00 0.00 N ATOM 138 CA ARG A 111 1.264 -7.968 7.900 1.00 0.00 C ATOM 139 C ARG A 111 1.792 -7.722 6.485 1.00 0.00 C ATOM 140 O ARG A 111 1.323 -8.337 5.529 1.00 0.00 O ATOM 141 CB ARG A 111 1.755 -9.331 8.391 1.00 0.00 C ATOM 142 CG ARG A 111 1.846 -9.363 9.919 1.00 0.00 C ATOM 143 CD ARG A 111 2.535 -10.641 10.399 1.00 0.00 C ATOM 144 NE ARG A 111 2.384 -10.776 11.866 1.00 0.00 N ATOM 145 CZ ARG A 111 2.853 -11.811 12.577 1.00 0.00 C ATOM 146 NH1 ARG A 111 2.747 -13.057 12.097 1.00 0.00 N ATOM 147 NH2 ARG A 111 3.428 -11.600 13.769 1.00 0.00 N ATOM 0 H ARG A 111 -0.656 -8.657 7.420 1.00 0.00 H new ATOM 0 HA ARG A 111 1.640 -7.196 8.571 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.076 -10.112 8.047 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.733 -9.546 7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.399 -8.493 10.272 1.00 0.00 H new ATOM 0 HG3 ARG A 111 0.846 -9.301 10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.102 -11.507 9.899 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.592 -10.616 10.134 1.00 0.00 H new ATOM 0 HE ARG A 111 1.893 -10.035 12.366 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.309 -13.219 11.190 1.00 0.00 H new ATOM 0 HH12 ARG A 111 3.104 -13.844 12.638 1.00 0.00 H new ATOM 0 HH21 ARG A 111 3.509 -10.652 14.135 1.00 0.00 H new ATOM 0 HH22 ARG A 111 3.785 -12.388 14.310 1.00 0.00 H new ATOM 161 N ALA A 112 2.761 -6.823 6.398 1.00 0.00 N ATOM 162 CA ALA A 112 3.358 -6.489 5.116 1.00 0.00 C ATOM 163 C ALA A 112 4.661 -7.271 4.946 1.00 0.00 C ATOM 164 O ALA A 112 5.287 -7.664 5.930 1.00 0.00 O ATOM 165 CB ALA A 112 3.570 -4.976 5.031 1.00 0.00 C ATOM 0 H ALA A 112 3.148 -6.316 7.194 1.00 0.00 H new ATOM 0 HA ALA A 112 2.695 -6.772 4.298 1.00 0.00 H new ATOM 0 HB1 ALA A 112 4.018 -4.725 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.610 -4.468 5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.233 -4.656 5.835 1.00 0.00 H new ATOM 171 N PHE A 113 5.033 -7.474 3.691 1.00 0.00 N ATOM 172 CA PHE A 113 6.252 -8.201 3.380 1.00 0.00 C ATOM 173 C PHE A 113 6.916 -7.644 2.119 1.00 0.00 C ATOM 174 O PHE A 113 6.258 -7.014 1.292 1.00 0.00 O ATOM 175 CB PHE A 113 5.851 -9.657 3.130 1.00 0.00 C ATOM 176 CG PHE A 113 5.294 -10.369 4.364 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.136 -10.798 5.341 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.954 -10.572 4.485 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.618 -11.459 6.486 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.436 -11.233 5.629 1.00 0.00 C ATOM 181 CZ PHE A 113 4.280 -11.663 6.606 1.00 0.00 C ATOM 0 H PHE A 113 4.512 -7.148 2.877 1.00 0.00 H new ATOM 0 HA PHE A 113 6.961 -8.109 4.202 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.103 -9.686 2.338 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.720 -10.206 2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.200 -10.636 5.246 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.284 -10.230 3.710 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.288 -11.800 7.262 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.372 -11.395 5.724 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.886 -12.166 7.477 1.00 0.00 H new ATOM 191 N ALA A 114 8.212 -7.898 2.011 1.00 0.00 N ATOM 192 CA ALA A 114 8.973 -7.430 0.865 1.00 0.00 C ATOM 193 C ALA A 114 8.717 -8.357 -0.325 1.00 0.00 C ATOM 194 O ALA A 114 9.217 -8.117 -1.422 1.00 0.00 O ATOM 195 CB ALA A 114 10.455 -7.351 1.234 1.00 0.00 C ATOM 0 H ALA A 114 8.754 -8.422 2.698 1.00 0.00 H new ATOM 0 HA ALA A 114 8.655 -6.428 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 114 11.026 -7.000 0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.587 -6.658 2.065 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.810 -8.339 1.526 1.00 0.00 H new ATOM 201 N ARG A 115 7.938 -9.397 -0.067 1.00 0.00 N ATOM 202 CA ARG A 115 7.610 -10.361 -1.103 1.00 0.00 C ATOM 203 C ARG A 115 6.195 -10.906 -0.892 1.00 0.00 C ATOM 204 O ARG A 115 5.700 -10.939 0.234 1.00 0.00 O ATOM 205 CB ARG A 115 8.602 -11.526 -1.106 1.00 0.00 C ATOM 206 CG ARG A 115 10.027 -11.032 -0.847 1.00 0.00 C ATOM 207 CD ARG A 115 11.052 -12.118 -1.178 1.00 0.00 C ATOM 208 NE ARG A 115 12.206 -11.525 -1.891 1.00 0.00 N ATOM 209 CZ ARG A 115 12.115 -10.880 -3.061 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.114 -11.571 -4.209 1.00 0.00 N ATOM 211 NH2 ARG A 115 12.023 -9.543 -3.083 1.00 0.00 N ATOM 0 H ARG A 115 7.524 -9.593 0.845 1.00 0.00 H new ATOM 0 HA ARG A 115 7.667 -9.848 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.320 -12.251 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.560 -12.041 -2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.224 -10.145 -1.450 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.129 -10.737 0.197 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.390 -12.602 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.590 -12.889 -1.794 1.00 0.00 H new ATOM 0 HE ARG A 115 13.128 -11.613 -1.464 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.183 -12.589 -4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.045 -11.079 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 115 12.022 -9.017 -2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 115 11.954 -9.051 -3.974 1.00 0.00 H new ATOM 225 N GLN A 116 5.585 -11.322 -1.992 1.00 0.00 N ATOM 226 CA GLN A 116 4.238 -11.864 -1.942 1.00 0.00 C ATOM 227 C GLN A 116 4.257 -13.278 -1.360 1.00 0.00 C ATOM 228 O GLN A 116 3.435 -13.614 -0.507 1.00 0.00 O ATOM 229 CB GLN A 116 3.589 -11.850 -3.327 1.00 0.00 C ATOM 230 CG GLN A 116 2.097 -12.178 -3.238 1.00 0.00 C ATOM 231 CD GLN A 116 1.316 -11.489 -4.357 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.414 -10.701 -4.125 1.00 0.00 O ATOM 233 NE2 GLN A 116 1.710 -11.829 -5.581 1.00 0.00 N ATOM 0 H GLN A 116 5.999 -11.295 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 116 3.637 -11.231 -1.289 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.723 -10.870 -3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.086 -12.574 -3.973 1.00 0.00 H new ATOM 0 HG2 GLN A 116 1.954 -13.257 -3.301 1.00 0.00 H new ATOM 0 HG3 GLN A 116 1.709 -11.861 -2.270 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.472 -12.495 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.250 -11.423 -6.396 1.00 0.00 H new ATOM 242 N GLU A 117 5.202 -14.071 -1.842 1.00 0.00 N ATOM 243 CA GLU A 117 5.339 -15.442 -1.381 1.00 0.00 C ATOM 244 C GLU A 117 5.231 -15.501 0.145 1.00 0.00 C ATOM 245 O GLU A 117 4.531 -16.353 0.688 1.00 0.00 O ATOM 246 CB GLU A 117 6.657 -16.053 -1.861 1.00 0.00 C ATOM 247 CG GLU A 117 6.811 -15.904 -3.375 1.00 0.00 C ATOM 248 CD GLU A 117 5.472 -16.119 -4.086 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.597 -15.241 -3.926 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.355 -17.155 -4.775 1.00 0.00 O ATOM 0 H GLU A 117 5.882 -13.790 -2.549 1.00 0.00 H new ATOM 0 HA GLU A 117 4.527 -16.031 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.492 -15.566 -1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.693 -17.108 -1.590 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.196 -14.911 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.542 -16.624 -3.743 1.00 0.00 H new ATOM 257 N HIS A 118 5.934 -14.584 0.792 1.00 0.00 N ATOM 258 CA HIS A 118 5.926 -14.521 2.244 1.00 0.00 C ATOM 259 C HIS A 118 4.482 -14.539 2.750 1.00 0.00 C ATOM 260 O HIS A 118 4.149 -15.301 3.657 1.00 0.00 O ATOM 261 CB HIS A 118 6.712 -13.305 2.740 1.00 0.00 C ATOM 262 CG HIS A 118 8.206 -13.423 2.552 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.110 -12.608 3.212 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.944 -14.265 1.773 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.334 -12.955 2.838 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.228 -13.980 1.946 1.00 0.00 N ATOM 0 H HIS A 118 6.513 -13.878 0.338 1.00 0.00 H new ATOM 0 HA HIS A 118 6.429 -15.397 2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.359 -12.418 2.215 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.500 -13.155 3.799 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.550 -15.034 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.254 -12.504 3.180 1.00 0.00 H new ATOM 0 HE2 HIS A 118 11.008 -14.451 1.487 1.00 0.00 H new ATOM 275 N LEU A 119 3.665 -13.693 2.142 1.00 0.00 N ATOM 276 CA LEU A 119 2.265 -13.602 2.520 1.00 0.00 C ATOM 277 C LEU A 119 1.600 -14.968 2.329 1.00 0.00 C ATOM 278 O LEU A 119 1.137 -15.577 3.292 1.00 0.00 O ATOM 279 CB LEU A 119 1.575 -12.471 1.755 1.00 0.00 C ATOM 280 CG LEU A 119 0.069 -12.629 1.536 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.622 -13.112 2.813 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.547 -11.334 1.006 1.00 0.00 C ATOM 0 H LEU A 119 3.945 -13.064 1.390 1.00 0.00 H new ATOM 0 HA LEU A 119 2.172 -13.345 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.748 -11.538 2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.055 -12.372 0.781 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.087 -13.394 0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.692 -13.216 2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.208 -14.076 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.459 -12.388 3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.618 -11.474 0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.381 -10.531 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 119 -0.082 -11.072 0.056 1.00 0.00 H new ATOM 294 N LYS A 120 1.575 -15.408 1.078 1.00 0.00 N ATOM 295 CA LYS A 120 0.975 -16.690 0.749 1.00 0.00 C ATOM 296 C LYS A 120 1.430 -17.738 1.767 1.00 0.00 C ATOM 297 O LYS A 120 0.621 -18.255 2.535 1.00 0.00 O ATOM 298 CB LYS A 120 1.281 -17.067 -0.701 1.00 0.00 C ATOM 299 CG LYS A 120 0.554 -18.353 -1.100 1.00 0.00 C ATOM 300 CD LYS A 120 -0.946 -18.105 -1.268 1.00 0.00 C ATOM 301 CE LYS A 120 -1.757 -18.964 -0.297 1.00 0.00 C ATOM 302 NZ LYS A 120 -2.907 -18.198 0.236 1.00 0.00 N ATOM 0 H LYS A 120 1.960 -14.900 0.282 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.111 -16.631 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.980 -16.255 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.356 -17.199 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.970 -18.736 -2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.717 -19.118 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.165 -17.051 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.243 -18.330 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -2.113 -19.860 -0.805 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -1.121 -19.295 0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -3.447 -18.796 0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -2.560 -17.356 0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -3.522 -17.904 -0.549 1.00 0.00 H new ATOM 316 N ARG A 121 2.724 -18.021 1.739 1.00 0.00 N ATOM 317 CA ARG A 121 3.297 -18.997 2.649 1.00 0.00 C ATOM 318 C ARG A 121 2.861 -18.704 4.086 1.00 0.00 C ATOM 319 O ARG A 121 2.647 -19.624 4.874 1.00 0.00 O ATOM 320 CB ARG A 121 4.825 -18.990 2.575 1.00 0.00 C ATOM 321 CG ARG A 121 5.412 -20.236 3.241 1.00 0.00 C ATOM 322 CD ARG A 121 5.961 -19.908 4.631 1.00 0.00 C ATOM 323 NE ARG A 121 6.963 -20.921 5.031 1.00 0.00 N ATOM 324 CZ ARG A 121 8.289 -20.731 4.968 1.00 0.00 C ATOM 325 NH1 ARG A 121 8.883 -19.865 5.800 1.00 0.00 N ATOM 326 NH2 ARG A 121 9.020 -21.410 4.073 1.00 0.00 N ATOM 0 H ARG A 121 3.392 -17.591 1.100 1.00 0.00 H new ATOM 0 HA ARG A 121 2.935 -19.981 2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.142 -18.947 1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.212 -18.096 3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.644 -21.005 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 121 6.208 -20.644 2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.415 -18.917 4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.147 -19.883 5.356 1.00 0.00 H new ATOM 0 HE ARG A 121 6.624 -21.819 5.376 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.327 -19.350 6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 121 9.892 -19.721 5.751 1.00 0.00 H new ATOM 0 HH21 ARG A 121 8.568 -22.070 3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 121 10.029 -21.266 4.024 1.00 0.00 H new ATOM 340 N HIS A 122 2.742 -17.418 4.382 1.00 0.00 N ATOM 341 CA HIS A 122 2.335 -16.991 5.711 1.00 0.00 C ATOM 342 C HIS A 122 0.884 -17.407 5.962 1.00 0.00 C ATOM 343 O HIS A 122 0.584 -18.050 6.967 1.00 0.00 O ATOM 344 CB HIS A 122 2.561 -15.488 5.892 1.00 0.00 C ATOM 345 CG HIS A 122 1.682 -14.858 6.945 1.00 0.00 C ATOM 346 ND1 HIS A 122 1.960 -14.938 8.299 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.531 -14.136 6.831 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.011 -14.292 8.960 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.126 -13.796 8.048 1.00 0.00 N ATOM 0 H HIS A 122 2.920 -16.658 3.725 1.00 0.00 H new ATOM 0 HA HIS A 122 2.953 -17.485 6.461 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.605 -15.317 6.155 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.386 -14.987 4.940 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.760 -15.414 8.717 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.033 -13.884 5.906 1.00 0.00 H new ATOM 0 HE1 HIS A 122 0.949 -14.178 10.032 1.00 0.00 H new ATOM 357 N TYR A 123 0.023 -17.023 5.032 1.00 0.00 N ATOM 358 CA TYR A 123 -1.389 -17.349 5.140 1.00 0.00 C ATOM 359 C TYR A 123 -1.586 -18.741 5.741 1.00 0.00 C ATOM 360 O TYR A 123 -2.549 -18.976 6.470 1.00 0.00 O ATOM 361 CB TYR A 123 -1.934 -17.342 3.710 1.00 0.00 C ATOM 362 CG TYR A 123 -3.120 -16.399 3.501 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.360 -16.726 4.010 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.950 -15.221 2.800 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.476 -15.838 3.813 1.00 0.00 C ATOM 366 CE2 TYR A 123 -4.067 -14.333 2.603 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.274 -14.686 3.119 1.00 0.00 C ATOM 368 OH TYR A 123 -6.329 -13.847 2.932 1.00 0.00 O ATOM 0 H TYR A 123 0.275 -16.489 4.200 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.899 -16.634 5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.133 -17.058 3.028 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.236 -18.354 3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.493 -17.648 4.556 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.980 -14.966 2.400 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.452 -16.081 4.207 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.948 -13.408 2.058 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.000 -12.957 2.687 1.00 0.00 H new ATOM 378 N ARG A 124 -0.660 -19.630 5.414 1.00 0.00 N ATOM 379 CA ARG A 124 -0.720 -20.993 5.912 1.00 0.00 C ATOM 380 C ARG A 124 -1.023 -20.996 7.412 1.00 0.00 C ATOM 381 O ARG A 124 -1.619 -21.942 7.926 1.00 0.00 O ATOM 382 CB ARG A 124 0.598 -21.729 5.664 1.00 0.00 C ATOM 383 CG ARG A 124 1.363 -21.939 6.973 1.00 0.00 C ATOM 384 CD ARG A 124 1.981 -20.628 7.463 1.00 0.00 C ATOM 385 NE ARG A 124 3.449 -20.774 7.582 1.00 0.00 N ATOM 386 CZ ARG A 124 4.196 -21.538 6.774 1.00 0.00 C ATOM 387 NH1 ARG A 124 3.811 -21.752 5.509 1.00 0.00 N ATOM 388 NH2 ARG A 124 5.330 -22.088 7.232 1.00 0.00 N ATOM 0 H ARG A 124 0.137 -19.432 4.809 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.517 -21.508 5.375 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.398 -22.693 5.197 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.212 -21.158 4.967 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.689 -22.334 7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 124 2.147 -22.682 6.825 1.00 0.00 H new ATOM 0 HD2 ARG A 124 1.742 -19.822 6.769 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.555 -20.354 8.428 1.00 0.00 H new ATOM 0 HE ARG A 124 3.922 -20.261 8.326 1.00 0.00 H new ATOM 0 HH11 ARG A 124 2.949 -21.333 5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.380 -22.334 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 124 5.623 -21.925 8.195 1.00 0.00 H new ATOM 0 HH22 ARG A 124 5.899 -22.670 6.617 1.00 0.00 H new ATOM 402 N SER A 125 -0.600 -19.928 8.071 1.00 0.00 N ATOM 403 CA SER A 125 -0.819 -19.796 9.502 1.00 0.00 C ATOM 404 C SER A 125 -2.223 -19.247 9.767 1.00 0.00 C ATOM 405 O SER A 125 -2.560 -18.920 10.904 1.00 0.00 O ATOM 406 CB SER A 125 0.234 -18.888 10.139 1.00 0.00 C ATOM 407 OG SER A 125 0.512 -17.746 9.333 1.00 0.00 O ATOM 0 H SER A 125 -0.107 -19.146 7.641 1.00 0.00 H new ATOM 0 HA SER A 125 -0.729 -20.784 9.955 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.113 -18.564 11.120 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.153 -19.453 10.296 1.00 0.00 H new ATOM 0 HG SER A 125 0.988 -18.025 8.523 1.00 0.00 H new ATOM 413 N HIS A 126 -3.004 -19.166 8.700 1.00 0.00 N ATOM 414 CA HIS A 126 -4.363 -18.663 8.804 1.00 0.00 C ATOM 415 C HIS A 126 -5.348 -19.754 8.379 1.00 0.00 C ATOM 416 O HIS A 126 -6.550 -19.634 8.607 1.00 0.00 O ATOM 417 CB HIS A 126 -4.528 -17.371 8.001 1.00 0.00 C ATOM 418 CG HIS A 126 -3.738 -16.205 8.547 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.532 -16.007 9.901 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.108 -15.178 7.907 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.809 -14.908 10.058 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.548 -14.395 8.822 1.00 0.00 N ATOM 0 H HIS A 126 -2.722 -19.440 7.759 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.581 -18.408 9.841 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.222 -17.554 6.971 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.584 -17.102 7.977 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.878 -16.606 10.651 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.071 -15.027 6.838 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.483 -14.492 11.000 1.00 0.00 H new ATOM 430 N THR A 127 -4.801 -20.795 7.768 1.00 0.00 N ATOM 431 CA THR A 127 -5.615 -21.907 7.308 1.00 0.00 C ATOM 432 C THR A 127 -4.746 -23.143 7.070 1.00 0.00 C ATOM 433 O THR A 127 -3.872 -23.457 7.876 1.00 0.00 O ATOM 434 CB THR A 127 -6.379 -21.451 6.064 1.00 0.00 C ATOM 435 OG1 THR A 127 -7.238 -22.547 5.763 1.00 0.00 O ATOM 436 CG2 THR A 127 -5.477 -21.336 4.833 1.00 0.00 C ATOM 0 H THR A 127 -3.803 -20.892 7.581 1.00 0.00 H new ATOM 0 HA THR A 127 -6.343 -22.203 8.063 1.00 0.00 H new ATOM 0 HB THR A 127 -6.851 -20.488 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 127 -7.772 -22.336 4.969 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.068 -21.009 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 127 -4.687 -20.610 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 127 -5.032 -22.307 4.616 1.00 0.00 H new ATOM 444 N ASN A 128 -5.015 -23.810 5.957 1.00 0.00 N ATOM 445 CA ASN A 128 -4.269 -25.005 5.602 1.00 0.00 C ATOM 446 C ASN A 128 -2.809 -24.833 6.026 1.00 0.00 C ATOM 447 O ASN A 128 -2.088 -24.010 5.464 1.00 0.00 O ATOM 448 CB ASN A 128 -4.297 -25.243 4.091 1.00 0.00 C ATOM 449 CG ASN A 128 -5.710 -25.059 3.533 1.00 0.00 C ATOM 450 OD1 ASN A 128 -5.917 -24.501 2.468 1.00 0.00 O ATOM 451 ND2 ASN A 128 -6.668 -25.556 4.311 1.00 0.00 N ATOM 0 H ASN A 128 -5.739 -23.545 5.289 1.00 0.00 H new ATOM 0 HA ASN A 128 -4.729 -25.853 6.109 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -3.614 -24.551 3.598 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -3.944 -26.250 3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -7.645 -25.482 4.028 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -6.425 -26.011 5.191 1.00 0.00 H new ATOM 458 N GLU A 129 -2.416 -25.623 7.015 1.00 0.00 N ATOM 459 CA GLU A 129 -1.055 -25.569 7.520 1.00 0.00 C ATOM 460 C GLU A 129 -0.151 -26.501 6.711 1.00 0.00 C ATOM 461 O GLU A 129 -0.217 -27.720 6.862 1.00 0.00 O ATOM 462 CB GLU A 129 -1.009 -25.917 9.009 1.00 0.00 C ATOM 463 CG GLU A 129 -1.107 -24.656 9.870 1.00 0.00 C ATOM 464 CD GLU A 129 0.272 -24.032 10.088 1.00 0.00 C ATOM 465 OE1 GLU A 129 1.046 -24.009 9.106 1.00 0.00 O ATOM 466 OE2 GLU A 129 0.523 -23.591 11.231 1.00 0.00 O ATOM 0 H GLU A 129 -3.017 -26.304 7.480 1.00 0.00 H new ATOM 0 HA GLU A 129 -0.686 -24.549 7.407 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -1.828 -26.593 9.254 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -0.082 -26.444 9.234 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -1.765 -23.933 9.388 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -1.555 -24.903 10.833 1.00 0.00 H new ATOM 473 N LYS A 130 0.673 -25.892 5.871 1.00 0.00 N ATOM 474 CA LYS A 130 1.590 -26.652 5.039 1.00 0.00 C ATOM 475 C LYS A 130 2.959 -25.970 5.041 1.00 0.00 C ATOM 476 O LYS A 130 3.986 -26.630 5.193 1.00 0.00 O ATOM 477 CB LYS A 130 1.004 -26.850 3.639 1.00 0.00 C ATOM 478 CG LYS A 130 0.652 -25.506 2.997 1.00 0.00 C ATOM 479 CD LYS A 130 -0.709 -25.571 2.300 1.00 0.00 C ATOM 480 CE LYS A 130 -1.068 -24.222 1.674 1.00 0.00 C ATOM 481 NZ LYS A 130 0.155 -23.500 1.259 1.00 0.00 N ATOM 0 H LYS A 130 0.725 -24.881 5.749 1.00 0.00 H new ATOM 0 HA LYS A 130 1.732 -27.653 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 130 1.721 -27.380 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 130 0.112 -27.473 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 130 0.637 -24.727 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 130 1.421 -25.231 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -0.690 -26.341 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.476 -25.859 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.717 -24.376 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.627 -23.620 2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -0.107 -22.681 0.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.668 -23.173 2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.765 -24.138 0.709 1.00 0.00 H new TER 495 LYS A 130 HETATM 496 ZN ZN A 1 -1.515 -12.750 8.453 1.00 0.00 ZN