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 -166:sc= -3.48! USER MOD Set 1.2: A 109 CYS SG : rot -101:sc= -8.35! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -1.03 K(o=-18,f=-31!) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -5.28 K(o=-18,f=-27!) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot 3:sc= -0.859! USER MOD Single : A 116 GLN : amide:sc= 0.173 K(o=0.17,f=-4.5!) USER MOD Single : A 118 HIS : no HD1:sc= -0.0966 X(o=-0.097,f=0) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= -0.339 USER MOD Single : A 125 SER OG : rot 3:sc= -0.584! USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 103 2.608 -2.214 -0.457 1.00 0.00 N ATOM 26 CA SER A 103 3.213 -3.534 -0.512 1.00 0.00 C ATOM 27 C SER A 103 2.302 -4.556 0.169 1.00 0.00 C ATOM 28 O SER A 103 1.811 -4.318 1.272 1.00 0.00 O ATOM 29 CB SER A 103 4.595 -3.535 0.144 1.00 0.00 C ATOM 30 OG SER A 103 5.644 -3.597 -0.820 1.00 0.00 O ATOM 0 HA SER A 103 3.338 -3.809 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.710 -2.635 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.674 -4.385 0.821 1.00 0.00 H new ATOM 0 HG SER A 103 6.510 -3.594 -0.362 1.00 0.00 H new ATOM 36 N PHE A 104 2.103 -5.673 -0.515 1.00 0.00 N ATOM 37 CA PHE A 104 1.259 -6.733 0.011 1.00 0.00 C ATOM 38 C PHE A 104 1.140 -6.635 1.533 1.00 0.00 C ATOM 39 O PHE A 104 2.131 -6.397 2.222 1.00 0.00 O ATOM 40 CB PHE A 104 1.928 -8.060 -0.353 1.00 0.00 C ATOM 41 CG PHE A 104 2.331 -8.171 -1.825 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.396 -8.474 -2.765 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.624 -7.967 -2.193 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.770 -8.577 -4.131 1.00 0.00 C ATOM 45 CE2 PHE A 104 3.998 -8.070 -3.559 1.00 0.00 C ATOM 46 CZ PHE A 104 3.063 -8.373 -4.499 1.00 0.00 C ATOM 0 H PHE A 104 2.512 -5.867 -1.429 1.00 0.00 H new ATOM 0 HA PHE A 104 0.257 -6.654 -0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.815 -8.190 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.248 -8.876 -0.111 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.369 -8.636 -2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.366 -7.727 -1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 104 1.028 -8.817 -4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 104 5.025 -7.908 -3.851 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.348 -8.452 -5.538 1.00 0.00 H new ATOM 56 N VAL A 105 -0.080 -6.824 2.013 1.00 0.00 N ATOM 57 CA VAL A 105 -0.340 -6.760 3.441 1.00 0.00 C ATOM 58 C VAL A 105 -1.370 -7.828 3.816 1.00 0.00 C ATOM 59 O VAL A 105 -2.477 -7.843 3.280 1.00 0.00 O ATOM 60 CB VAL A 105 -0.776 -5.346 3.831 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.769 -5.169 5.351 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.103 -4.294 3.152 1.00 0.00 C ATOM 0 H VAL A 105 -0.899 -7.021 1.439 1.00 0.00 H new ATOM 0 HA VAL A 105 0.569 -6.972 4.004 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.799 -5.203 3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.083 -4.155 5.601 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.456 -5.884 5.804 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.237 -5.342 5.733 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.228 -3.298 3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.140 -4.436 3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.024 -4.398 2.070 1.00 0.00 H new ATOM 72 N CYS A 106 -0.969 -8.696 4.733 1.00 0.00 N ATOM 73 CA CYS A 106 -1.843 -9.764 5.185 1.00 0.00 C ATOM 74 C CYS A 106 -3.103 -9.134 5.782 1.00 0.00 C ATOM 75 O CYS A 106 -3.103 -8.713 6.938 1.00 0.00 O ATOM 76 CB CYS A 106 -1.140 -10.687 6.182 1.00 0.00 C ATOM 77 SG CYS A 106 -2.149 -12.186 6.468 1.00 0.00 S ATOM 0 H CYS A 106 -0.050 -8.681 5.175 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.118 -10.394 4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.158 -10.967 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.978 -10.163 7.124 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.703 -12.816 7.514 1.00 0.00 H new ATOM 82 N GLU A 107 -4.147 -9.090 4.967 1.00 0.00 N ATOM 83 CA GLU A 107 -5.411 -8.518 5.400 1.00 0.00 C ATOM 84 C GLU A 107 -5.864 -9.163 6.711 1.00 0.00 C ATOM 85 O GLU A 107 -6.807 -8.693 7.345 1.00 0.00 O ATOM 86 CB GLU A 107 -6.480 -8.668 4.317 1.00 0.00 C ATOM 87 CG GLU A 107 -5.989 -8.111 2.979 1.00 0.00 C ATOM 88 CD GLU A 107 -5.461 -6.684 3.141 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.192 -5.875 3.752 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.339 -6.435 2.649 1.00 0.00 O ATOM 0 H GLU A 107 -4.143 -9.441 4.009 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.264 -7.452 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.742 -9.720 4.203 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.387 -8.145 4.622 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.202 -8.751 2.581 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.804 -8.121 2.255 1.00 0.00 H new ATOM 97 N VAL A 108 -5.169 -10.230 7.080 1.00 0.00 N ATOM 98 CA VAL A 108 -5.489 -10.945 8.304 1.00 0.00 C ATOM 99 C VAL A 108 -4.823 -10.241 9.488 1.00 0.00 C ATOM 100 O VAL A 108 -5.498 -9.610 10.300 1.00 0.00 O ATOM 101 CB VAL A 108 -5.080 -12.413 8.174 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.173 -13.129 9.523 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.923 -13.126 7.115 1.00 0.00 C ATOM 0 H VAL A 108 -4.386 -10.616 6.553 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.564 -10.936 8.483 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.040 -12.444 7.849 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.877 -14.171 9.403 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.510 -12.644 10.239 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.199 -13.083 9.889 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.611 -14.168 7.043 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.975 -13.080 7.396 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.784 -12.638 6.150 1.00 0.00 H new ATOM 113 N CYS A 109 -3.506 -10.373 9.549 1.00 0.00 N ATOM 114 CA CYS A 109 -2.741 -9.757 10.621 1.00 0.00 C ATOM 115 C CYS A 109 -2.228 -8.403 10.128 1.00 0.00 C ATOM 116 O CYS A 109 -1.449 -7.744 10.814 1.00 0.00 O ATOM 117 CB CYS A 109 -1.601 -10.662 11.094 1.00 0.00 C ATOM 118 SG CYS A 109 -0.358 -10.848 9.764 1.00 0.00 S ATOM 0 H CYS A 109 -2.949 -10.897 8.874 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.382 -9.607 11.490 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.134 -10.238 11.983 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -1.994 -11.639 11.375 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.521 -11.996 9.175 1.00 0.00 H new ATOM 123 N THR A 110 -2.687 -8.028 8.943 1.00 0.00 N ATOM 124 CA THR A 110 -2.284 -6.763 8.351 1.00 0.00 C ATOM 125 C THR A 110 -0.758 -6.646 8.331 1.00 0.00 C ATOM 126 O THR A 110 -0.210 -5.588 8.635 1.00 0.00 O ATOM 127 CB THR A 110 -2.970 -5.638 9.127 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.331 -5.655 10.401 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.434 -5.950 9.441 1.00 0.00 C ATOM 0 H THR A 110 -3.334 -8.577 8.377 1.00 0.00 H new ATOM 0 HA THR A 110 -2.597 -6.696 7.309 1.00 0.00 H new ATOM 0 HB THR A 110 -2.911 -4.714 8.552 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.624 -6.333 10.403 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.873 -5.119 9.993 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.982 -6.098 8.511 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.492 -6.856 10.044 1.00 0.00 H new ATOM 137 N ARG A 111 -0.117 -7.747 7.969 1.00 0.00 N ATOM 138 CA ARG A 111 1.334 -7.781 7.905 1.00 0.00 C ATOM 139 C ARG A 111 1.809 -7.506 6.477 1.00 0.00 C ATOM 140 O ARG A 111 1.296 -8.090 5.525 1.00 0.00 O ATOM 141 CB ARG A 111 1.874 -9.138 8.362 1.00 0.00 C ATOM 142 CG ARG A 111 2.127 -9.148 9.871 1.00 0.00 C ATOM 143 CD ARG A 111 2.741 -10.476 10.316 1.00 0.00 C ATOM 144 NE ARG A 111 3.126 -10.404 11.743 1.00 0.00 N ATOM 145 CZ ARG A 111 4.392 -10.364 12.179 1.00 0.00 C ATOM 146 NH1 ARG A 111 5.355 -11.002 11.498 1.00 0.00 N ATOM 147 NH2 ARG A 111 4.696 -9.687 13.294 1.00 0.00 N ATOM 0 H ARG A 111 -0.576 -8.622 7.717 1.00 0.00 H new ATOM 0 HA ARG A 111 1.713 -7.008 8.573 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.162 -9.922 8.104 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.800 -9.362 7.833 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.794 -8.328 10.137 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.190 -8.981 10.401 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.027 -11.285 10.164 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.615 -10.704 9.706 1.00 0.00 H new ATOM 0 HE ARG A 111 2.380 -10.384 12.439 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.123 -11.517 10.649 1.00 0.00 H new ATOM 0 HH12 ARG A 111 6.319 -10.972 11.829 1.00 0.00 H new ATOM 0 HH21 ARG A 111 3.963 -9.202 13.812 1.00 0.00 H new ATOM 0 HH22 ARG A 111 5.660 -9.657 13.625 1.00 0.00 H new ATOM 161 N ALA A 112 2.785 -6.615 6.374 1.00 0.00 N ATOM 162 CA ALA A 112 3.335 -6.255 5.078 1.00 0.00 C ATOM 163 C ALA A 112 4.666 -6.981 4.874 1.00 0.00 C ATOM 164 O ALA A 112 5.464 -7.095 5.803 1.00 0.00 O ATOM 165 CB ALA A 112 3.481 -4.734 4.990 1.00 0.00 C ATOM 0 H ALA A 112 3.209 -6.132 7.166 1.00 0.00 H new ATOM 0 HA ALA A 112 2.664 -6.565 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.894 -4.464 4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.504 -4.267 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.150 -4.387 5.777 1.00 0.00 H new ATOM 171 N PHE A 113 4.864 -7.455 3.653 1.00 0.00 N ATOM 172 CA PHE A 113 6.085 -8.167 3.315 1.00 0.00 C ATOM 173 C PHE A 113 6.693 -7.629 2.018 1.00 0.00 C ATOM 174 O PHE A 113 5.995 -7.023 1.206 1.00 0.00 O ATOM 175 CB PHE A 113 5.705 -9.636 3.115 1.00 0.00 C ATOM 176 CG PHE A 113 5.191 -10.323 4.381 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.067 -10.720 5.343 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.858 -10.538 4.546 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.590 -11.358 6.518 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.381 -11.176 5.721 1.00 0.00 C ATOM 181 CZ PHE A 113 4.257 -11.573 6.683 1.00 0.00 C ATOM 0 H PHE A 113 4.199 -7.360 2.885 1.00 0.00 H new ATOM 0 HA PHE A 113 6.821 -8.041 4.109 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.939 -9.701 2.342 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.576 -10.179 2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.126 -10.550 5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.162 -10.223 3.783 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.286 -11.673 7.281 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.322 -11.346 5.851 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.894 -12.058 7.577 1.00 0.00 H new ATOM 191 N ALA A 114 7.987 -7.869 1.864 1.00 0.00 N ATOM 192 CA ALA A 114 8.696 -7.417 0.680 1.00 0.00 C ATOM 193 C ALA A 114 8.424 -8.384 -0.474 1.00 0.00 C ATOM 194 O ALA A 114 8.607 -8.033 -1.638 1.00 0.00 O ATOM 195 CB ALA A 114 10.188 -7.291 0.996 1.00 0.00 C ATOM 0 H ALA A 114 8.563 -8.371 2.540 1.00 0.00 H new ATOM 0 HA ALA A 114 8.343 -6.432 0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.721 -6.952 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.330 -6.570 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.578 -8.261 1.304 1.00 0.00 H new ATOM 201 N ARG A 115 7.991 -9.582 -0.110 1.00 0.00 N ATOM 202 CA ARG A 115 7.691 -10.602 -1.100 1.00 0.00 C ATOM 203 C ARG A 115 6.277 -11.146 -0.890 1.00 0.00 C ATOM 204 O ARG A 115 5.768 -11.148 0.230 1.00 0.00 O ATOM 205 CB ARG A 115 8.691 -11.757 -1.021 1.00 0.00 C ATOM 206 CG ARG A 115 10.111 -11.237 -0.784 1.00 0.00 C ATOM 207 CD ARG A 115 10.778 -10.843 -2.103 1.00 0.00 C ATOM 208 NE ARG A 115 11.553 -9.595 -1.925 1.00 0.00 N ATOM 209 CZ ARG A 115 12.732 -9.352 -2.516 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.869 -9.531 -3.836 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.773 -8.930 -1.785 1.00 0.00 N ATOM 0 H ARG A 115 7.841 -9.869 0.857 1.00 0.00 H new ATOM 0 HA ARG A 115 7.764 -10.140 -2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.408 -12.433 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.660 -12.333 -1.946 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.080 -10.376 -0.117 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.705 -12.004 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.435 -11.644 -2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.022 -10.704 -2.875 1.00 0.00 H new ATOM 0 HE ARG A 115 11.166 -8.875 -1.315 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.077 -9.852 -4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.766 -9.346 -4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.668 -8.794 -0.780 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.670 -8.745 -2.234 1.00 0.00 H new ATOM 225 N GLN A 116 5.681 -11.595 -1.985 1.00 0.00 N ATOM 226 CA GLN A 116 4.335 -12.141 -1.935 1.00 0.00 C ATOM 227 C GLN A 116 4.348 -13.526 -1.286 1.00 0.00 C ATOM 228 O GLN A 116 3.519 -13.821 -0.427 1.00 0.00 O ATOM 229 CB GLN A 116 3.714 -12.196 -3.332 1.00 0.00 C ATOM 230 CG GLN A 116 4.302 -11.111 -4.237 1.00 0.00 C ATOM 231 CD GLN A 116 5.373 -11.691 -5.162 1.00 0.00 C ATOM 232 OE1 GLN A 116 6.352 -12.278 -4.731 1.00 0.00 O ATOM 233 NE2 GLN A 116 5.134 -11.495 -6.456 1.00 0.00 N ATOM 0 H GLN A 116 6.106 -11.592 -2.912 1.00 0.00 H new ATOM 0 HA GLN A 116 3.718 -11.481 -1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.889 -13.177 -3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.634 -12.068 -3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.508 -10.659 -4.832 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.734 -10.318 -3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 116 4.295 -10.995 -6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 116 5.790 -11.845 -7.154 1.00 0.00 H new ATOM 242 N GLU A 117 5.299 -14.340 -1.721 1.00 0.00 N ATOM 243 CA GLU A 117 5.431 -15.687 -1.193 1.00 0.00 C ATOM 244 C GLU A 117 5.326 -15.672 0.333 1.00 0.00 C ATOM 245 O GLU A 117 4.632 -16.502 0.919 1.00 0.00 O ATOM 246 CB GLU A 117 6.745 -16.327 -1.646 1.00 0.00 C ATOM 247 CG GLU A 117 7.049 -15.983 -3.105 1.00 0.00 C ATOM 248 CD GLU A 117 5.759 -15.867 -3.921 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.903 -16.763 -3.760 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.659 -14.885 -4.688 1.00 0.00 O ATOM 0 H GLU A 117 5.986 -14.092 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 117 4.615 -16.292 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.560 -15.981 -1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.686 -17.409 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.600 -15.044 -3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.690 -16.751 -3.538 1.00 0.00 H new ATOM 257 N HIS A 118 6.024 -14.719 0.933 1.00 0.00 N ATOM 258 CA HIS A 118 6.018 -14.585 2.380 1.00 0.00 C ATOM 259 C HIS A 118 4.574 -14.540 2.885 1.00 0.00 C ATOM 260 O HIS A 118 4.216 -15.259 3.817 1.00 0.00 O ATOM 261 CB HIS A 118 6.836 -13.368 2.816 1.00 0.00 C ATOM 262 CG HIS A 118 8.315 -13.490 2.536 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.252 -12.615 3.057 1.00 0.00 N ATOM 264 CD2 HIS A 118 9.008 -14.393 1.785 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.451 -12.983 2.632 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.298 -14.085 1.843 1.00 0.00 N ATOM 0 H HIS A 118 6.598 -14.032 0.443 1.00 0.00 H new ATOM 0 HA HIS A 118 6.498 -15.454 2.831 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.452 -12.484 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.691 -13.209 3.885 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.580 -15.219 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.386 -12.496 2.869 1.00 0.00 H new ATOM 0 HE2 HIS A 118 11.051 -14.589 1.375 1.00 0.00 H new ATOM 275 N LEU A 119 3.784 -13.689 2.247 1.00 0.00 N ATOM 276 CA LEU A 119 2.388 -13.542 2.620 1.00 0.00 C ATOM 277 C LEU A 119 1.672 -14.882 2.443 1.00 0.00 C ATOM 278 O LEU A 119 1.166 -15.453 3.408 1.00 0.00 O ATOM 279 CB LEU A 119 1.743 -12.393 1.841 1.00 0.00 C ATOM 280 CG LEU A 119 0.229 -12.483 1.643 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.456 -13.031 2.897 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.350 -11.132 1.218 1.00 0.00 C ATOM 0 H LEU A 119 4.084 -13.095 1.474 1.00 0.00 H new ATOM 0 HA LEU A 119 2.302 -13.271 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.967 -11.460 2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.215 -12.336 0.860 1.00 0.00 H new ATOM 0 HG LEU A 119 0.032 -13.187 0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.532 -13.085 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.072 -14.028 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.253 -12.371 3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.428 -11.224 1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.142 -10.389 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.107 -10.820 0.279 1.00 0.00 H new ATOM 294 N LYS A 120 1.653 -15.347 1.202 1.00 0.00 N ATOM 295 CA LYS A 120 1.009 -16.610 0.885 1.00 0.00 C ATOM 296 C LYS A 120 1.386 -17.649 1.943 1.00 0.00 C ATOM 297 O LYS A 120 0.531 -18.109 2.699 1.00 0.00 O ATOM 298 CB LYS A 120 1.343 -17.039 -0.545 1.00 0.00 C ATOM 299 CG LYS A 120 0.518 -18.259 -0.959 1.00 0.00 C ATOM 300 CD LYS A 120 -0.977 -17.931 -0.971 1.00 0.00 C ATOM 301 CE LYS A 120 -1.598 -18.257 -2.331 1.00 0.00 C ATOM 302 NZ LYS A 120 -1.227 -17.229 -3.329 1.00 0.00 N ATOM 0 H LYS A 120 2.074 -14.871 0.404 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.075 -16.502 0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.148 -16.214 -1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.405 -17.272 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.829 -18.594 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.708 -19.082 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.484 -18.498 -0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.123 -16.875 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.259 -19.237 -2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.683 -18.309 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.656 -17.465 -4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -1.571 -16.299 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -0.192 -17.199 -3.429 1.00 0.00 H new ATOM 316 N ARG A 121 2.666 -17.990 1.962 1.00 0.00 N ATOM 317 CA ARG A 121 3.167 -18.966 2.914 1.00 0.00 C ATOM 318 C ARG A 121 2.718 -18.604 4.332 1.00 0.00 C ATOM 319 O ARG A 121 2.392 -19.483 5.127 1.00 0.00 O ATOM 320 CB ARG A 121 4.694 -19.042 2.874 1.00 0.00 C ATOM 321 CG ARG A 121 5.184 -20.439 3.261 1.00 0.00 C ATOM 322 CD ARG A 121 4.591 -21.504 2.336 1.00 0.00 C ATOM 323 NE ARG A 121 4.606 -21.024 0.936 1.00 0.00 N ATOM 324 CZ ARG A 121 3.631 -21.266 0.049 1.00 0.00 C ATOM 325 NH1 ARG A 121 2.780 -22.281 0.249 1.00 0.00 N ATOM 326 NH2 ARG A 121 3.509 -20.493 -1.039 1.00 0.00 N ATOM 0 H ARG A 121 3.372 -17.607 1.333 1.00 0.00 H new ATOM 0 HA ARG A 121 2.759 -19.938 2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.048 -18.793 1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.116 -18.303 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.272 -20.473 3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.906 -20.653 4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.163 -22.428 2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 121 3.570 -21.733 2.640 1.00 0.00 H new ATOM 0 HE ARG A 121 5.408 -20.475 0.627 1.00 0.00 H new ATOM 0 HH11 ARG A 121 2.874 -22.870 1.077 1.00 0.00 H new ATOM 0 HH12 ARG A 121 2.038 -22.465 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 121 4.158 -19.721 -1.192 1.00 0.00 H new ATOM 0 HH22 ARG A 121 2.767 -20.677 -1.715 1.00 0.00 H new ATOM 340 N HIS A 122 2.716 -17.307 4.604 1.00 0.00 N ATOM 341 CA HIS A 122 2.313 -16.818 5.911 1.00 0.00 C ATOM 342 C HIS A 122 0.871 -17.243 6.196 1.00 0.00 C ATOM 343 O HIS A 122 0.557 -17.685 7.300 1.00 0.00 O ATOM 344 CB HIS A 122 2.515 -15.304 6.010 1.00 0.00 C ATOM 345 CG HIS A 122 1.675 -14.641 7.076 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.006 -14.674 8.419 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.516 -13.928 6.982 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.080 -14.008 9.094 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.158 -13.547 8.202 1.00 0.00 N ATOM 0 H HIS A 122 2.987 -16.580 3.941 1.00 0.00 H new ATOM 0 HA HIS A 122 2.945 -17.262 6.680 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.567 -15.100 6.212 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.282 -14.853 5.045 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.823 -15.133 8.821 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.020 -13.710 6.070 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.060 -13.857 10.163 1.00 0.00 H new ATOM 357 N TYR A 123 0.032 -17.095 5.181 1.00 0.00 N ATOM 358 CA TYR A 123 -1.369 -17.459 5.309 1.00 0.00 C ATOM 359 C TYR A 123 -1.520 -18.935 5.683 1.00 0.00 C ATOM 360 O TYR A 123 -2.330 -19.282 6.542 1.00 0.00 O ATOM 361 CB TYR A 123 -1.992 -17.228 3.931 1.00 0.00 C ATOM 362 CG TYR A 123 -3.039 -16.113 3.901 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.182 -16.219 4.667 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.841 -15.000 3.109 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.168 -15.170 4.639 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.827 -13.951 3.080 1.00 0.00 C ATOM 367 CZ TYR A 123 -4.942 -14.088 3.847 1.00 0.00 C ATOM 368 OH TYR A 123 -5.873 -13.097 3.820 1.00 0.00 O ATOM 0 H TYR A 123 0.296 -16.728 4.267 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.849 -16.869 6.089 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.200 -16.988 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.454 -18.155 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.337 -17.089 5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.946 -14.916 2.511 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.067 -15.241 5.234 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.685 -13.076 2.464 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.578 -12.387 3.212 1.00 0.00 H new ATOM 378 N ARG A 124 -0.729 -19.765 5.019 1.00 0.00 N ATOM 379 CA ARG A 124 -0.765 -21.195 5.270 1.00 0.00 C ATOM 380 C ARG A 124 -1.197 -21.470 6.712 1.00 0.00 C ATOM 381 O ARG A 124 -2.005 -22.363 6.962 1.00 0.00 O ATOM 382 CB ARG A 124 0.605 -21.832 5.025 1.00 0.00 C ATOM 383 CG ARG A 124 1.273 -22.220 6.346 1.00 0.00 C ATOM 384 CD ARG A 124 0.542 -23.390 7.008 1.00 0.00 C ATOM 385 NE ARG A 124 1.472 -24.524 7.201 1.00 0.00 N ATOM 386 CZ ARG A 124 1.870 -24.975 8.399 1.00 0.00 C ATOM 387 NH1 ARG A 124 0.973 -25.478 9.257 1.00 0.00 N ATOM 388 NH2 ARG A 124 3.165 -24.921 8.738 1.00 0.00 N ATOM 0 H ARG A 124 -0.059 -19.474 4.307 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.486 -21.635 4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.492 -22.716 4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.243 -21.134 4.482 1.00 0.00 H new ATOM 0 HG2 ARG A 124 2.313 -22.492 6.165 1.00 0.00 H new ATOM 0 HG3 ARG A 124 1.280 -21.363 7.020 1.00 0.00 H new ATOM 0 HD2 ARG A 124 0.133 -23.077 7.969 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -0.300 -23.701 6.389 1.00 0.00 H new ATOM 0 HE ARG A 124 1.833 -24.992 6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -0.013 -25.518 8.999 1.00 0.00 H new ATOM 0 HH12 ARG A 124 1.276 -25.821 10.169 1.00 0.00 H new ATOM 0 HH21 ARG A 124 3.848 -24.537 8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 124 3.468 -25.264 9.649 1.00 0.00 H new ATOM 402 N SER A 125 -0.639 -20.686 7.623 1.00 0.00 N ATOM 403 CA SER A 125 -0.956 -20.833 9.033 1.00 0.00 C ATOM 404 C SER A 125 -2.387 -20.361 9.300 1.00 0.00 C ATOM 405 O SER A 125 -3.189 -21.093 9.878 1.00 0.00 O ATOM 406 CB SER A 125 0.031 -20.055 9.905 1.00 0.00 C ATOM 407 OG SER A 125 0.360 -18.789 9.338 1.00 0.00 O ATOM 0 H SER A 125 0.031 -19.947 7.412 1.00 0.00 H new ATOM 0 HA SER A 125 -0.874 -21.888 9.293 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.398 -19.908 10.896 1.00 0.00 H new ATOM 0 HB3 SER A 125 0.940 -20.642 10.035 1.00 0.00 H new ATOM 0 HG SER A 125 -0.158 -18.654 8.517 1.00 0.00 H new ATOM 413 N HIS A 126 -2.663 -19.140 8.866 1.00 0.00 N ATOM 414 CA HIS A 126 -3.983 -18.561 9.050 1.00 0.00 C ATOM 415 C HIS A 126 -5.052 -19.618 8.763 1.00 0.00 C ATOM 416 O HIS A 126 -6.156 -19.551 9.301 1.00 0.00 O ATOM 417 CB HIS A 126 -4.149 -17.303 8.196 1.00 0.00 C ATOM 418 CG HIS A 126 -3.429 -16.092 8.739 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.192 -15.904 10.090 1.00 0.00 N ATOM 420 CD2 HIS A 126 -2.897 -15.010 8.101 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.546 -14.758 10.246 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.365 -14.205 9.012 1.00 0.00 N ATOM 0 H HIS A 126 -1.995 -18.536 8.387 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.103 -18.244 10.086 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -3.784 -17.509 7.190 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.211 -17.073 8.109 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.468 -16.540 10.838 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.907 -14.838 7.035 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.220 -14.336 11.185 1.00 0.00 H new