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 -168:sc= -3.93! USER MOD Set 1.2: A 109 CYS SG : rot -119:sc= -4.29! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -0.177 K(o=-13,f=-19) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -4.72! C(o=-13!,f=-20!) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -84:sc= -2.15! USER MOD Single : A 116 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.51) USER MOD Single : A 118 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-0.46) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -76:sc= 0.746 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 103 2.219 -2.369 -0.938 1.00 0.00 N ATOM 26 CA SER A 103 2.891 -3.641 -0.732 1.00 0.00 C ATOM 27 C SER A 103 1.952 -4.621 -0.026 1.00 0.00 C ATOM 28 O SER A 103 1.329 -4.276 0.977 1.00 0.00 O ATOM 29 CB SER A 103 4.175 -3.459 0.080 1.00 0.00 C ATOM 30 OG SER A 103 5.309 -3.247 -0.756 1.00 0.00 O ATOM 0 HA SER A 103 3.163 -4.046 -1.707 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.059 -2.612 0.756 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.341 -4.341 0.699 1.00 0.00 H new ATOM 0 HG SER A 103 6.108 -3.134 -0.200 1.00 0.00 H new ATOM 36 N PHE A 104 1.880 -5.823 -0.579 1.00 0.00 N ATOM 37 CA PHE A 104 1.027 -6.855 -0.015 1.00 0.00 C ATOM 38 C PHE A 104 1.000 -6.771 1.513 1.00 0.00 C ATOM 39 O PHE A 104 2.045 -6.661 2.150 1.00 0.00 O ATOM 40 CB PHE A 104 1.623 -8.203 -0.428 1.00 0.00 C ATOM 41 CG PHE A 104 2.121 -8.246 -1.874 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.239 -8.434 -2.892 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.446 -8.095 -2.142 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.701 -8.473 -4.234 1.00 0.00 C ATOM 45 CE2 PHE A 104 3.908 -8.135 -3.484 1.00 0.00 C ATOM 46 CZ PHE A 104 3.026 -8.323 -4.501 1.00 0.00 C ATOM 0 H PHE A 104 2.398 -6.105 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 104 0.006 -6.732 -0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.452 -8.442 0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 104 0.870 -8.979 -0.291 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.187 -8.554 -2.680 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.147 -7.945 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 104 1.000 -8.622 -5.042 1.00 0.00 H new ATOM 0 HE2 PHE A 104 4.960 -8.016 -3.697 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.378 -8.353 -5.522 1.00 0.00 H new ATOM 56 N VAL A 105 -0.208 -6.825 2.055 1.00 0.00 N ATOM 57 CA VAL A 105 -0.386 -6.756 3.495 1.00 0.00 C ATOM 58 C VAL A 105 -1.465 -7.754 3.920 1.00 0.00 C ATOM 59 O VAL A 105 -2.635 -7.592 3.576 1.00 0.00 O ATOM 60 CB VAL A 105 -0.702 -5.318 3.915 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.615 -5.159 5.434 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.221 -4.324 3.206 1.00 0.00 C ATOM 0 H VAL A 105 -1.073 -6.916 1.522 1.00 0.00 H new ATOM 0 HA VAL A 105 0.535 -7.035 4.007 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.726 -5.098 3.613 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.844 -4.129 5.706 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.331 -5.828 5.911 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.392 -5.407 5.769 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.025 -3.310 3.522 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.257 -4.543 3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.088 -4.410 2.128 1.00 0.00 H new ATOM 72 N CYS A 106 -1.033 -8.763 4.663 1.00 0.00 N ATOM 73 CA CYS A 106 -1.947 -9.787 5.139 1.00 0.00 C ATOM 74 C CYS A 106 -3.132 -9.096 5.815 1.00 0.00 C ATOM 75 O CYS A 106 -3.056 -8.726 6.985 1.00 0.00 O ATOM 76 CB CYS A 106 -1.251 -10.774 6.077 1.00 0.00 C ATOM 77 SG CYS A 106 -2.410 -12.109 6.552 1.00 0.00 S ATOM 0 H CYS A 106 -0.062 -8.893 4.947 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.305 -10.379 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.375 -11.199 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.897 -10.254 6.967 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.901 -12.798 7.530 1.00 0.00 H new ATOM 82 N GLU A 107 -4.203 -8.942 5.048 1.00 0.00 N ATOM 83 CA GLU A 107 -5.404 -8.302 5.559 1.00 0.00 C ATOM 84 C GLU A 107 -5.890 -9.016 6.822 1.00 0.00 C ATOM 85 O GLU A 107 -6.651 -8.450 7.605 1.00 0.00 O ATOM 86 CB GLU A 107 -6.500 -8.264 4.493 1.00 0.00 C ATOM 87 CG GLU A 107 -7.123 -9.646 4.298 1.00 0.00 C ATOM 88 CD GLU A 107 -8.505 -9.539 3.649 1.00 0.00 C ATOM 89 OE1 GLU A 107 -9.143 -8.481 3.844 1.00 0.00 O ATOM 90 OE2 GLU A 107 -8.892 -10.516 2.973 1.00 0.00 O ATOM 0 H GLU A 107 -4.264 -9.249 4.077 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.161 -7.272 5.820 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.271 -7.551 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -6.082 -7.913 3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.471 -10.258 3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.208 -10.150 5.261 1.00 0.00 H new ATOM 97 N VAL A 108 -5.432 -10.250 6.978 1.00 0.00 N ATOM 98 CA VAL A 108 -5.811 -11.048 8.132 1.00 0.00 C ATOM 99 C VAL A 108 -5.201 -10.434 9.394 1.00 0.00 C ATOM 100 O VAL A 108 -5.921 -9.933 10.256 1.00 0.00 O ATOM 101 CB VAL A 108 -5.401 -12.505 7.917 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.455 -13.289 9.230 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.271 -13.168 6.848 1.00 0.00 C ATOM 0 H VAL A 108 -4.802 -10.716 6.325 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.893 -11.045 8.260 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.370 -12.514 7.563 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.159 -14.322 9.049 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.774 -12.837 9.952 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.470 -13.267 9.626 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.958 -14.204 6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.315 -13.142 7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -6.161 -12.632 5.905 1.00 0.00 H new ATOM 113 N CYS A 109 -3.879 -10.494 9.463 1.00 0.00 N ATOM 114 CA CYS A 109 -3.163 -9.952 10.605 1.00 0.00 C ATOM 115 C CYS A 109 -2.751 -8.516 10.275 1.00 0.00 C ATOM 116 O CYS A 109 -2.713 -7.659 11.157 1.00 0.00 O ATOM 117 CB CYS A 109 -1.961 -10.818 10.983 1.00 0.00 C ATOM 118 SG CYS A 109 -0.684 -10.721 9.676 1.00 0.00 S ATOM 0 H CYS A 109 -3.285 -10.910 8.746 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.815 -9.951 11.479 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.546 -10.484 11.934 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.276 -11.853 11.119 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.475 -11.906 9.185 1.00 0.00 H new ATOM 123 N THR A 110 -2.452 -8.297 9.002 1.00 0.00 N ATOM 124 CA THR A 110 -2.044 -6.980 8.546 1.00 0.00 C ATOM 125 C THR A 110 -0.519 -6.874 8.519 1.00 0.00 C ATOM 126 O THR A 110 0.040 -5.822 8.829 1.00 0.00 O ATOM 127 CB THR A 110 -2.710 -5.939 9.447 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.062 -6.104 10.706 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.177 -6.267 9.738 1.00 0.00 C ATOM 0 H THR A 110 -2.484 -9.010 8.273 1.00 0.00 H new ATOM 0 HA THR A 110 -2.369 -6.798 7.522 1.00 0.00 H new ATOM 0 HB THR A 110 -2.644 -4.958 8.977 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.491 -6.832 11.202 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.601 -5.496 10.382 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.734 -6.305 8.802 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.241 -7.233 10.238 1.00 0.00 H new ATOM 137 N ARG A 111 0.114 -7.977 8.146 1.00 0.00 N ATOM 138 CA ARG A 111 1.564 -8.021 8.075 1.00 0.00 C ATOM 139 C ARG A 111 2.033 -7.788 6.638 1.00 0.00 C ATOM 140 O ARG A 111 1.611 -8.493 5.721 1.00 0.00 O ATOM 141 CB ARG A 111 2.099 -9.368 8.567 1.00 0.00 C ATOM 142 CG ARG A 111 2.205 -9.391 10.093 1.00 0.00 C ATOM 143 CD ARG A 111 2.933 -10.649 10.573 1.00 0.00 C ATOM 144 NE ARG A 111 3.127 -10.594 12.038 1.00 0.00 N ATOM 145 CZ ARG A 111 3.298 -11.672 12.815 1.00 0.00 C ATOM 146 NH1 ARG A 111 2.800 -12.857 12.435 1.00 0.00 N ATOM 147 NH2 ARG A 111 3.968 -11.566 13.970 1.00 0.00 N ATOM 0 H ARG A 111 -0.352 -8.847 7.890 1.00 0.00 H new ATOM 0 HA ARG A 111 1.951 -7.232 8.719 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.440 -10.169 8.232 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.079 -9.557 8.128 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.737 -8.505 10.438 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.208 -9.354 10.531 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.357 -11.536 10.307 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.898 -10.734 10.073 1.00 0.00 H new ATOM 0 HE ARG A 111 3.131 -9.677 12.485 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.291 -12.938 11.555 1.00 0.00 H new ATOM 0 HH12 ARG A 111 2.930 -13.678 13.026 1.00 0.00 H new ATOM 0 HH21 ARG A 111 4.348 -10.664 14.258 1.00 0.00 H new ATOM 0 HH22 ARG A 111 4.098 -12.387 14.561 1.00 0.00 H new ATOM 161 N ALA A 112 2.898 -6.797 6.485 1.00 0.00 N ATOM 162 CA ALA A 112 3.429 -6.462 5.174 1.00 0.00 C ATOM 163 C ALA A 112 4.751 -7.201 4.960 1.00 0.00 C ATOM 164 O ALA A 112 5.447 -7.527 5.921 1.00 0.00 O ATOM 165 CB ALA A 112 3.583 -4.945 5.058 1.00 0.00 C ATOM 0 H ALA A 112 3.245 -6.215 7.247 1.00 0.00 H new ATOM 0 HA ALA A 112 2.743 -6.780 4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.981 -4.694 4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.611 -4.470 5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.267 -4.589 5.828 1.00 0.00 H new ATOM 171 N PHE A 113 5.059 -7.445 3.694 1.00 0.00 N ATOM 172 CA PHE A 113 6.285 -8.139 3.342 1.00 0.00 C ATOM 173 C PHE A 113 6.877 -7.583 2.045 1.00 0.00 C ATOM 174 O PHE A 113 6.243 -6.779 1.364 1.00 0.00 O ATOM 175 CB PHE A 113 5.922 -9.610 3.132 1.00 0.00 C ATOM 176 CG PHE A 113 5.326 -10.286 4.369 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.138 -10.684 5.385 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.983 -10.487 4.452 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.583 -11.311 6.533 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.429 -11.114 5.600 1.00 0.00 C ATOM 181 CZ PHE A 113 4.241 -11.513 6.615 1.00 0.00 C ATOM 0 H PHE A 113 4.480 -7.174 2.900 1.00 0.00 H new ATOM 0 HA PHE A 113 7.025 -8.011 4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.209 -9.684 2.311 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.816 -10.155 2.828 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.204 -10.524 5.319 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.338 -10.170 3.646 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.227 -11.627 7.340 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.363 -11.274 5.667 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.820 -11.991 7.487 1.00 0.00 H new ATOM 191 N ALA A 114 8.086 -8.034 1.742 1.00 0.00 N ATOM 192 CA ALA A 114 8.770 -7.591 0.539 1.00 0.00 C ATOM 193 C ALA A 114 8.378 -8.500 -0.629 1.00 0.00 C ATOM 194 O ALA A 114 8.220 -8.034 -1.756 1.00 0.00 O ATOM 195 CB ALA A 114 10.280 -7.578 0.787 1.00 0.00 C ATOM 0 H ALA A 114 8.609 -8.701 2.309 1.00 0.00 H new ATOM 0 HA ALA A 114 8.473 -6.575 0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.794 -7.246 -0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.508 -6.897 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.615 -8.582 1.046 1.00 0.00 H new ATOM 201 N ARG A 115 8.234 -9.779 -0.318 1.00 0.00 N ATOM 202 CA ARG A 115 7.863 -10.757 -1.328 1.00 0.00 C ATOM 203 C ARG A 115 6.420 -11.218 -1.115 1.00 0.00 C ATOM 204 O ARG A 115 5.902 -11.158 -0.002 1.00 0.00 O ATOM 205 CB ARG A 115 8.791 -11.973 -1.283 1.00 0.00 C ATOM 206 CG ARG A 115 10.236 -11.550 -1.011 1.00 0.00 C ATOM 207 CD ARG A 115 11.220 -12.429 -1.786 1.00 0.00 C ATOM 208 NE ARG A 115 11.655 -11.737 -3.020 1.00 0.00 N ATOM 209 CZ ARG A 115 12.361 -12.319 -3.998 1.00 0.00 C ATOM 210 NH1 ARG A 115 11.808 -13.292 -4.735 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.619 -11.929 -4.240 1.00 0.00 N ATOM 0 H ARG A 115 8.367 -10.162 0.618 1.00 0.00 H new ATOM 0 HA ARG A 115 7.955 -10.279 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.457 -12.661 -0.506 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.738 -12.511 -2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.373 -10.507 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.444 -11.619 0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 115 12.085 -12.657 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.750 -13.379 -2.039 1.00 0.00 H new ATOM 0 HE ARG A 115 11.401 -10.756 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 115 10.850 -13.589 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.345 -13.735 -5.480 1.00 0.00 H new ATOM 0 HH21 ARG A 115 14.040 -11.188 -3.679 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.156 -12.373 -4.985 1.00 0.00 H new ATOM 225 N GLN A 116 5.810 -11.667 -2.203 1.00 0.00 N ATOM 226 CA GLN A 116 4.437 -12.137 -2.151 1.00 0.00 C ATOM 227 C GLN A 116 4.372 -13.514 -1.485 1.00 0.00 C ATOM 228 O GLN A 116 3.429 -13.810 -0.753 1.00 0.00 O ATOM 229 CB GLN A 116 3.816 -12.175 -3.549 1.00 0.00 C ATOM 230 CG GLN A 116 4.427 -11.099 -4.449 1.00 0.00 C ATOM 231 CD GLN A 116 5.399 -11.715 -5.458 1.00 0.00 C ATOM 232 OE1 GLN A 116 6.593 -11.468 -5.438 1.00 0.00 O ATOM 233 NE2 GLN A 116 4.821 -12.526 -6.339 1.00 0.00 N ATOM 0 H GLN A 116 6.242 -11.715 -3.126 1.00 0.00 H new ATOM 0 HA GLN A 116 3.857 -11.436 -1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.972 -13.158 -3.994 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.739 -12.025 -3.477 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.635 -10.570 -4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.949 -10.363 -3.838 1.00 0.00 H new ATOM 0 HE21 GLN A 116 3.815 -12.689 -6.299 1.00 0.00 H new ATOM 0 HE22 GLN A 116 5.384 -12.985 -7.055 1.00 0.00 H new ATOM 242 N GLU A 117 5.387 -14.319 -1.763 1.00 0.00 N ATOM 243 CA GLU A 117 5.458 -15.656 -1.200 1.00 0.00 C ATOM 244 C GLU A 117 5.349 -15.597 0.325 1.00 0.00 C ATOM 245 O GLU A 117 4.711 -16.449 0.939 1.00 0.00 O ATOM 246 CB GLU A 117 6.742 -16.366 -1.632 1.00 0.00 C ATOM 247 CG GLU A 117 7.044 -16.103 -3.109 1.00 0.00 C ATOM 248 CD GLU A 117 5.756 -15.868 -3.898 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.874 -16.751 -3.823 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.680 -14.810 -4.560 1.00 0.00 O ATOM 0 H GLU A 117 6.167 -14.071 -2.371 1.00 0.00 H new ATOM 0 HA GLU A 117 4.617 -16.235 -1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.576 -16.022 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.643 -17.438 -1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.695 -15.234 -3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.583 -16.951 -3.530 1.00 0.00 H new ATOM 257 N HIS A 118 5.985 -14.581 0.892 1.00 0.00 N ATOM 258 CA HIS A 118 5.968 -14.399 2.334 1.00 0.00 C ATOM 259 C HIS A 118 4.522 -14.387 2.833 1.00 0.00 C ATOM 260 O HIS A 118 4.188 -15.077 3.796 1.00 0.00 O ATOM 261 CB HIS A 118 6.743 -13.141 2.732 1.00 0.00 C ATOM 262 CG HIS A 118 8.223 -13.213 2.437 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.103 -12.197 2.768 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.967 -14.188 1.839 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.318 -12.555 2.383 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.233 -13.789 1.806 1.00 0.00 N ATOM 0 H HIS A 118 6.515 -13.876 0.379 1.00 0.00 H new ATOM 0 HA HIS A 118 6.475 -15.235 2.816 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.320 -12.284 2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.604 -12.963 3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.590 -15.125 1.457 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.219 -11.972 2.504 1.00 0.00 H new ATOM 0 HE2 HIS A 118 11.013 -14.317 1.414 1.00 0.00 H new ATOM 275 N LEU A 119 3.703 -13.598 2.155 1.00 0.00 N ATOM 276 CA LEU A 119 2.299 -13.487 2.518 1.00 0.00 C ATOM 277 C LEU A 119 1.628 -14.853 2.359 1.00 0.00 C ATOM 278 O LEU A 119 1.137 -15.424 3.332 1.00 0.00 O ATOM 279 CB LEU A 119 1.625 -12.373 1.716 1.00 0.00 C ATOM 280 CG LEU A 119 0.115 -12.511 1.514 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.558 -13.067 2.771 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.503 -11.183 1.072 1.00 0.00 C ATOM 0 H LEU A 119 3.983 -13.029 1.356 1.00 0.00 H new ATOM 0 HA LEU A 119 2.196 -13.200 3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.819 -11.424 2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.099 -12.320 0.736 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.058 -13.229 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.631 -13.155 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.145 -14.049 3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.378 -12.393 3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.577 -11.309 0.936 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.320 -10.425 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 119 -0.052 -10.867 0.131 1.00 0.00 H new ATOM 294 N LYS A 120 1.625 -15.336 1.126 1.00 0.00 N ATOM 295 CA LYS A 120 1.021 -16.623 0.827 1.00 0.00 C ATOM 296 C LYS A 120 1.485 -17.651 1.860 1.00 0.00 C ATOM 297 O LYS A 120 0.694 -18.112 2.681 1.00 0.00 O ATOM 298 CB LYS A 120 1.312 -17.029 -0.620 1.00 0.00 C ATOM 299 CG LYS A 120 0.497 -18.261 -1.018 1.00 0.00 C ATOM 300 CD LYS A 120 -1.001 -18.008 -0.841 1.00 0.00 C ATOM 301 CE LYS A 120 -1.796 -18.573 -2.020 1.00 0.00 C ATOM 302 NZ LYS A 120 -3.004 -17.755 -2.271 1.00 0.00 N ATOM 0 H LYS A 120 2.032 -14.859 0.321 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.065 -16.562 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.076 -16.201 -1.288 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.375 -17.239 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.706 -18.520 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.800 -19.114 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.344 -18.467 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.185 -16.937 -0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.170 -18.592 -2.912 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.084 -19.603 -1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -3.532 -18.152 -3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -3.608 -17.759 -1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.722 -16.778 -2.491 1.00 0.00 H new ATOM 316 N ARG A 121 2.766 -17.982 1.784 1.00 0.00 N ATOM 317 CA ARG A 121 3.345 -18.947 2.703 1.00 0.00 C ATOM 318 C ARG A 121 2.928 -18.629 4.140 1.00 0.00 C ATOM 319 O ARG A 121 2.733 -19.536 4.948 1.00 0.00 O ATOM 320 CB ARG A 121 4.873 -18.947 2.611 1.00 0.00 C ATOM 321 CG ARG A 121 5.438 -20.343 2.880 1.00 0.00 C ATOM 322 CD ARG A 121 5.132 -21.293 1.721 1.00 0.00 C ATOM 323 NE ARG A 121 5.730 -20.774 0.470 1.00 0.00 N ATOM 324 CZ ARG A 121 5.732 -21.438 -0.693 1.00 0.00 C ATOM 325 NH1 ARG A 121 4.583 -21.635 -1.354 1.00 0.00 N ATOM 326 NH2 ARG A 121 6.883 -21.905 -1.196 1.00 0.00 N ATOM 0 H ARG A 121 3.419 -17.599 1.100 1.00 0.00 H new ATOM 0 HA ARG A 121 2.975 -19.934 2.424 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.181 -18.610 1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.284 -18.239 3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.516 -20.280 3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.012 -20.740 3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.528 -22.285 1.939 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.054 -21.399 1.602 1.00 0.00 H new ATOM 0 HE ARG A 121 6.168 -19.853 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 121 3.707 -21.279 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 121 4.584 -22.141 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.758 -21.755 -0.693 1.00 0.00 H new ATOM 0 HH22 ARG A 121 6.884 -22.411 -2.082 1.00 0.00 H new ATOM 340 N HIS A 122 2.802 -17.340 4.414 1.00 0.00 N ATOM 341 CA HIS A 122 2.412 -16.891 5.740 1.00 0.00 C ATOM 342 C HIS A 122 0.979 -17.338 6.031 1.00 0.00 C ATOM 343 O HIS A 122 0.714 -17.959 7.060 1.00 0.00 O ATOM 344 CB HIS A 122 2.601 -15.379 5.880 1.00 0.00 C ATOM 345 CG HIS A 122 1.753 -14.751 6.960 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.046 -14.871 8.307 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.619 -13.996 6.877 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.122 -14.215 8.995 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.239 -13.675 8.107 1.00 0.00 N ATOM 0 H HIS A 122 2.963 -16.591 3.740 1.00 0.00 H new ATOM 0 HA HIS A 122 3.059 -17.350 6.488 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.650 -15.172 6.090 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.367 -14.904 4.927 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.838 -15.378 8.703 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.116 -13.709 5.965 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.076 -14.124 10.070 1.00 0.00 H new ATOM 357 N TYR A 123 0.089 -17.006 5.107 1.00 0.00 N ATOM 358 CA TYR A 123 -1.311 -17.366 5.251 1.00 0.00 C ATOM 359 C TYR A 123 -1.458 -18.790 5.792 1.00 0.00 C ATOM 360 O TYR A 123 -2.328 -19.057 6.619 1.00 0.00 O ATOM 361 CB TYR A 123 -1.910 -17.304 3.845 1.00 0.00 C ATOM 362 CG TYR A 123 -3.052 -16.296 3.700 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.255 -16.519 4.339 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.880 -15.164 2.929 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.330 -15.572 4.203 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.956 -14.216 2.792 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.128 -14.467 3.436 1.00 0.00 C ATOM 368 OH TYR A 123 -6.143 -13.572 3.307 1.00 0.00 O ATOM 0 H TYR A 123 0.311 -16.491 4.255 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.810 -16.693 5.948 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.122 -17.049 3.136 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.276 -18.294 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.390 -17.405 4.942 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.939 -14.989 2.429 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.276 -15.735 4.699 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.835 -13.326 2.192 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.856 -12.832 2.732 1.00 0.00 H new ATOM 378 N ARG A 124 -0.594 -19.667 5.303 1.00 0.00 N ATOM 379 CA ARG A 124 -0.617 -21.057 5.726 1.00 0.00 C ATOM 380 C ARG A 124 -1.073 -21.160 7.183 1.00 0.00 C ATOM 381 O ARG A 124 -1.845 -22.052 7.534 1.00 0.00 O ATOM 382 CB ARG A 124 0.766 -21.698 5.585 1.00 0.00 C ATOM 383 CG ARG A 124 1.421 -21.893 6.954 1.00 0.00 C ATOM 384 CD ARG A 124 2.316 -20.704 7.308 1.00 0.00 C ATOM 385 NE ARG A 124 3.655 -20.881 6.705 1.00 0.00 N ATOM 386 CZ ARG A 124 4.572 -21.749 7.151 1.00 0.00 C ATOM 387 NH1 ARG A 124 4.268 -22.588 8.151 1.00 0.00 N ATOM 388 NH2 ARG A 124 5.792 -21.780 6.598 1.00 0.00 N ATOM 0 H ARG A 124 0.127 -19.442 4.617 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.319 -21.589 5.083 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.675 -22.660 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.400 -21.069 4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.651 -22.012 7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 124 2.012 -22.809 6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 124 1.865 -19.779 6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 124 2.405 -20.615 8.391 1.00 0.00 H new ATOM 0 HE ARG A 124 3.895 -20.305 5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 124 3.339 -22.565 8.571 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.966 -23.250 8.492 1.00 0.00 H new ATOM 0 HH21 ARG A 124 6.023 -21.142 5.836 1.00 0.00 H new ATOM 0 HH22 ARG A 124 6.490 -22.442 6.939 1.00 0.00 H new ATOM 402 N SER A 125 -0.577 -20.236 7.992 1.00 0.00 N ATOM 403 CA SER A 125 -0.924 -20.211 9.403 1.00 0.00 C ATOM 404 C SER A 125 -2.410 -19.886 9.571 1.00 0.00 C ATOM 405 O SER A 125 -3.102 -20.519 10.366 1.00 0.00 O ATOM 406 CB SER A 125 -0.069 -19.196 10.163 1.00 0.00 C ATOM 407 OG SER A 125 0.134 -18.001 9.414 1.00 0.00 O ATOM 0 H SER A 125 0.063 -19.498 7.697 1.00 0.00 H new ATOM 0 HA SER A 125 -0.725 -21.198 9.821 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.551 -18.953 11.110 1.00 0.00 H new ATOM 0 HB3 SER A 125 0.896 -19.642 10.402 1.00 0.00 H new ATOM 0 HG SER A 125 0.796 -18.165 8.710 1.00 0.00 H new ATOM 413 N HIS A 126 -2.856 -18.898 8.808 1.00 0.00 N ATOM 414 CA HIS A 126 -4.246 -18.481 8.862 1.00 0.00 C ATOM 415 C HIS A 126 -5.142 -19.611 8.350 1.00 0.00 C ATOM 416 O HIS A 126 -6.365 -19.534 8.456 1.00 0.00 O ATOM 417 CB HIS A 126 -4.451 -17.171 8.097 1.00 0.00 C ATOM 418 CG HIS A 126 -3.655 -16.010 8.646 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.479 -15.796 10.002 1.00 0.00 N ATOM 420 CD2 HIS A 126 -2.991 -15.004 8.008 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.742 -14.706 10.161 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.441 -14.216 8.924 1.00 0.00 N ATOM 0 H HIS A 126 -2.279 -18.375 8.150 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.528 -18.280 9.895 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.178 -17.325 7.053 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.510 -16.913 8.115 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.853 -16.378 10.751 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.924 -14.871 6.938 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.434 -14.280 11.105 1.00 0.00 H new