USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 -167:sc= -5.47! USER MOD Set 1.2: A 109 CYS SG : rot -103:sc= -2.01! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -2.42 K(o=-22,f=-29) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -11.9! C(o=-22!,f=-26!) USER MOD Single : A 110 THR OG1 : rot -94:sc= -3.19! USER MOD Single : A 116 GLN : amide:sc= -12! C(o=-12!,f=-21!) USER MOD Single : A 120 LYS NZ :NH3+ -158:sc= -0.116 (180deg=-0.703) USER MOD Single : A 123 TYR OH : rot 174:sc= 1.24 USER MOD Single : A 125 SER OG : rot -59:sc= 0.216! USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 104 2.320 -5.801 -0.235 1.00 0.00 N ATOM 37 CA PHE A 104 1.840 -7.105 0.188 1.00 0.00 C ATOM 38 C PHE A 104 1.549 -7.121 1.690 1.00 0.00 C ATOM 39 O PHE A 104 2.458 -7.293 2.501 1.00 0.00 O ATOM 40 CB PHE A 104 2.952 -8.111 -0.114 1.00 0.00 C ATOM 41 CG PHE A 104 3.539 -7.986 -1.521 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.772 -8.279 -2.606 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.827 -7.584 -1.688 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.316 -8.164 -3.913 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.372 -7.468 -2.994 1.00 0.00 C ATOM 46 CZ PHE A 104 4.604 -7.760 -4.079 1.00 0.00 C ATOM 0 HA PHE A 104 0.917 -7.350 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.752 -7.982 0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.561 -9.120 0.017 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.749 -8.599 -2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.436 -7.353 -0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.707 -8.397 -4.774 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.395 -7.148 -3.126 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.018 -7.671 -5.073 1.00 0.00 H new ATOM 56 N VAL A 105 0.278 -6.937 2.016 1.00 0.00 N ATOM 57 CA VAL A 105 -0.144 -6.928 3.407 1.00 0.00 C ATOM 58 C VAL A 105 -1.097 -8.099 3.654 1.00 0.00 C ATOM 59 O VAL A 105 -1.809 -8.527 2.747 1.00 0.00 O ATOM 60 CB VAL A 105 -0.760 -5.572 3.758 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.361 -5.590 5.164 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.269 -4.448 3.615 1.00 0.00 C ATOM 0 H VAL A 105 -0.473 -6.793 1.341 1.00 0.00 H new ATOM 0 HA VAL A 105 0.713 -7.062 4.067 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.567 -5.378 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.792 -4.614 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.139 -6.351 5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.581 -5.817 5.890 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.195 -3.495 3.870 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.107 -4.635 4.286 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.628 -4.412 2.587 1.00 0.00 H new ATOM 72 N CYS A 106 -1.080 -8.585 4.887 1.00 0.00 N ATOM 73 CA CYS A 106 -1.932 -9.699 5.265 1.00 0.00 C ATOM 74 C CYS A 106 -3.226 -9.134 5.856 1.00 0.00 C ATOM 75 O CYS A 106 -3.225 -8.604 6.967 1.00 0.00 O ATOM 76 CB CYS A 106 -1.227 -10.647 6.236 1.00 0.00 C ATOM 77 SG CYS A 106 -2.361 -11.997 6.725 1.00 0.00 S ATOM 0 H CYS A 106 -0.489 -8.227 5.637 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.166 -10.297 4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.334 -11.062 5.768 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.899 -10.099 7.119 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.864 -12.633 7.744 1.00 0.00 H new ATOM 82 N GLU A 107 -4.297 -9.266 5.089 1.00 0.00 N ATOM 83 CA GLU A 107 -5.594 -8.775 5.523 1.00 0.00 C ATOM 84 C GLU A 107 -6.023 -9.479 6.812 1.00 0.00 C ATOM 85 O GLU A 107 -6.861 -8.968 7.554 1.00 0.00 O ATOM 86 CB GLU A 107 -6.644 -8.954 4.425 1.00 0.00 C ATOM 87 CG GLU A 107 -6.261 -8.172 3.167 1.00 0.00 C ATOM 88 CD GLU A 107 -5.340 -8.999 2.266 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.715 -10.156 1.982 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.283 -8.453 1.883 1.00 0.00 O ATOM 0 H GLU A 107 -4.294 -9.706 4.169 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.507 -7.708 5.726 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.745 -10.012 4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.615 -8.615 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -7.161 -7.896 2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -5.763 -7.244 3.449 1.00 0.00 H new ATOM 97 N VAL A 108 -5.430 -10.642 7.040 1.00 0.00 N ATOM 98 CA VAL A 108 -5.741 -11.420 8.225 1.00 0.00 C ATOM 99 C VAL A 108 -5.305 -10.644 9.469 1.00 0.00 C ATOM 100 O VAL A 108 -6.143 -10.194 10.250 1.00 0.00 O ATOM 101 CB VAL A 108 -5.093 -12.804 8.128 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.137 -13.527 9.476 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.755 -13.644 7.033 1.00 0.00 C ATOM 0 H VAL A 108 -4.736 -11.064 6.423 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.816 -11.583 8.303 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.046 -12.665 7.857 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.670 -14.507 9.379 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.599 -12.941 10.221 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.174 -13.648 9.790 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.276 -14.622 6.985 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.814 -13.769 7.260 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.647 -13.140 6.073 1.00 0.00 H new ATOM 113 N CYS A 109 -3.995 -10.509 9.616 1.00 0.00 N ATOM 114 CA CYS A 109 -3.439 -9.794 10.752 1.00 0.00 C ATOM 115 C CYS A 109 -3.114 -8.366 10.308 1.00 0.00 C ATOM 116 O CYS A 109 -3.428 -7.408 11.011 1.00 0.00 O ATOM 117 CB CYS A 109 -2.211 -10.507 11.323 1.00 0.00 C ATOM 118 SG CYS A 109 -0.829 -10.432 10.126 1.00 0.00 S ATOM 0 H CYS A 109 -3.303 -10.883 8.967 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.170 -9.765 11.560 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.914 -10.041 12.263 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.454 -11.546 11.545 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.715 -11.578 9.523 1.00 0.00 H new ATOM 123 N THR A 110 -2.487 -8.271 9.144 1.00 0.00 N ATOM 124 CA THR A 110 -2.117 -6.976 8.598 1.00 0.00 C ATOM 125 C THR A 110 -0.600 -6.888 8.418 1.00 0.00 C ATOM 126 O THR A 110 -0.046 -5.795 8.318 1.00 0.00 O ATOM 127 CB THR A 110 -2.683 -5.895 9.521 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.282 -6.305 10.825 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.212 -5.915 9.577 1.00 0.00 C ATOM 0 H THR A 110 -2.226 -9.069 8.565 1.00 0.00 H new ATOM 0 HA THR A 110 -2.540 -6.829 7.604 1.00 0.00 H new ATOM 0 HB THR A 110 -2.345 -4.916 9.182 1.00 0.00 H new ATOM 0 HG1 THR A 110 -3.002 -6.824 11.240 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.562 -5.129 10.246 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.615 -5.748 8.578 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.550 -6.883 9.947 1.00 0.00 H new ATOM 137 N ARG A 111 0.028 -8.055 8.382 1.00 0.00 N ATOM 138 CA ARG A 111 1.470 -8.123 8.216 1.00 0.00 C ATOM 139 C ARG A 111 1.857 -7.745 6.784 1.00 0.00 C ATOM 140 O ARG A 111 1.209 -8.169 5.829 1.00 0.00 O ATOM 141 CB ARG A 111 1.994 -9.527 8.525 1.00 0.00 C ATOM 142 CG ARG A 111 2.470 -9.626 9.975 1.00 0.00 C ATOM 143 CD ARG A 111 3.665 -10.575 10.095 1.00 0.00 C ATOM 144 NE ARG A 111 3.301 -11.745 10.925 1.00 0.00 N ATOM 145 CZ ARG A 111 4.098 -12.804 11.122 1.00 0.00 C ATOM 146 NH1 ARG A 111 5.295 -12.862 10.523 1.00 0.00 N ATOM 147 NH2 ARG A 111 3.695 -13.806 11.915 1.00 0.00 N ATOM 0 H ARG A 111 -0.435 -8.960 8.465 1.00 0.00 H new ATOM 0 HA ARG A 111 1.919 -7.418 8.916 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.208 -10.260 8.345 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.816 -9.769 7.851 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.748 -8.637 10.339 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.655 -9.980 10.606 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.979 -10.905 9.105 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.512 -10.052 10.540 1.00 0.00 H new ATOM 0 HE ARG A 111 2.386 -11.745 11.375 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.600 -12.100 9.917 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.902 -13.668 10.673 1.00 0.00 H new ATOM 0 HH21 ARG A 111 2.782 -13.762 12.368 1.00 0.00 H new ATOM 0 HH22 ARG A 111 4.301 -14.613 12.066 1.00 0.00 H new ATOM 161 N ALA A 112 2.914 -6.952 6.680 1.00 0.00 N ATOM 162 CA ALA A 112 3.395 -6.512 5.382 1.00 0.00 C ATOM 163 C ALA A 112 4.689 -7.256 5.045 1.00 0.00 C ATOM 164 O ALA A 112 5.592 -7.345 5.875 1.00 0.00 O ATOM 165 CB ALA A 112 3.581 -4.994 5.393 1.00 0.00 C ATOM 0 H ALA A 112 3.451 -6.603 7.474 1.00 0.00 H new ATOM 0 HA ALA A 112 2.668 -6.745 4.604 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.942 -4.665 4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.627 -4.512 5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.306 -4.722 6.160 1.00 0.00 H new ATOM 171 N PHE A 113 4.738 -7.770 3.824 1.00 0.00 N ATOM 172 CA PHE A 113 5.906 -8.502 3.368 1.00 0.00 C ATOM 173 C PHE A 113 6.440 -7.921 2.057 1.00 0.00 C ATOM 174 O PHE A 113 5.693 -7.308 1.296 1.00 0.00 O ATOM 175 CB PHE A 113 5.464 -9.947 3.128 1.00 0.00 C ATOM 176 CG PHE A 113 5.064 -10.695 4.402 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.023 -11.162 5.245 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.749 -10.893 4.690 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.653 -11.855 6.427 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.379 -11.587 5.872 1.00 0.00 C ATOM 181 CZ PHE A 113 4.339 -12.054 6.716 1.00 0.00 C ATOM 0 H PHE A 113 3.987 -7.693 3.138 1.00 0.00 H new ATOM 0 HA PHE A 113 6.699 -8.437 4.113 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.620 -9.948 2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.275 -10.488 2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.067 -11.006 5.015 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.987 -10.523 4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.415 -12.224 7.097 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.335 -11.744 6.101 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.058 -12.582 7.615 1.00 0.00 H new ATOM 191 N ALA A 114 7.728 -8.134 1.833 1.00 0.00 N ATOM 192 CA ALA A 114 8.370 -7.639 0.626 1.00 0.00 C ATOM 193 C ALA A 114 8.112 -8.617 -0.521 1.00 0.00 C ATOM 194 O ALA A 114 7.832 -8.200 -1.645 1.00 0.00 O ATOM 195 CB ALA A 114 9.863 -7.431 0.892 1.00 0.00 C ATOM 0 H ALA A 114 8.345 -8.643 2.466 1.00 0.00 H new ATOM 0 HA ALA A 114 7.953 -6.675 0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.345 -7.060 -0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.992 -6.706 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.316 -8.379 1.182 1.00 0.00 H new ATOM 201 N ARG A 115 8.215 -9.898 -0.200 1.00 0.00 N ATOM 202 CA ARG A 115 7.998 -10.938 -1.190 1.00 0.00 C ATOM 203 C ARG A 115 6.603 -11.546 -1.024 1.00 0.00 C ATOM 204 O ARG A 115 6.206 -11.901 0.085 1.00 0.00 O ATOM 205 CB ARG A 115 9.046 -12.045 -1.068 1.00 0.00 C ATOM 206 CG ARG A 115 10.437 -11.456 -0.823 1.00 0.00 C ATOM 207 CD ARG A 115 10.843 -10.515 -1.958 1.00 0.00 C ATOM 208 NE ARG A 115 12.279 -10.684 -2.267 1.00 0.00 N ATOM 209 CZ ARG A 115 13.140 -9.668 -2.419 1.00 0.00 C ATOM 210 NH1 ARG A 115 13.409 -8.858 -1.387 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.733 -9.463 -3.603 1.00 0.00 N ATOM 0 H ARG A 115 8.446 -10.239 0.733 1.00 0.00 H new ATOM 0 HA ARG A 115 8.085 -10.480 -2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.781 -12.714 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.056 -12.644 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.445 -10.915 0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.166 -12.261 -0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.245 -10.723 -2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.643 -9.482 -1.674 1.00 0.00 H new ATOM 0 HE ARG A 115 12.637 -11.633 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.959 -9.014 -0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.064 -8.085 -1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.529 -10.080 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.388 -8.690 -3.718 1.00 0.00 H new ATOM 225 N GLN A 116 5.898 -11.647 -2.141 1.00 0.00 N ATOM 226 CA GLN A 116 4.557 -12.205 -2.132 1.00 0.00 C ATOM 227 C GLN A 116 4.557 -13.575 -1.449 1.00 0.00 C ATOM 228 O GLN A 116 3.745 -13.828 -0.560 1.00 0.00 O ATOM 229 CB GLN A 116 3.994 -12.302 -3.551 1.00 0.00 C ATOM 230 CG GLN A 116 3.688 -10.913 -4.115 1.00 0.00 C ATOM 231 CD GLN A 116 4.944 -10.274 -4.712 1.00 0.00 C ATOM 232 OE1 GLN A 116 5.891 -9.938 -4.018 1.00 0.00 O ATOM 233 NE2 GLN A 116 4.900 -10.125 -6.033 1.00 0.00 N ATOM 0 H GLN A 116 6.231 -11.352 -3.059 1.00 0.00 H new ATOM 0 HA GLN A 116 3.910 -11.536 -1.564 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.710 -12.811 -4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.086 -12.904 -3.545 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.916 -10.990 -4.880 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.292 -10.275 -3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 116 4.077 -10.428 -6.553 1.00 0.00 H new ATOM 0 HE22 GLN A 116 5.690 -9.708 -6.526 1.00 0.00 H new ATOM 242 N GLU A 117 5.476 -14.420 -1.889 1.00 0.00 N ATOM 243 CA GLU A 117 5.593 -15.757 -1.331 1.00 0.00 C ATOM 244 C GLU A 117 5.578 -15.696 0.198 1.00 0.00 C ATOM 245 O GLU A 117 4.946 -16.526 0.850 1.00 0.00 O ATOM 246 CB GLU A 117 6.854 -16.456 -1.840 1.00 0.00 C ATOM 247 CG GLU A 117 7.511 -17.279 -0.730 1.00 0.00 C ATOM 248 CD GLU A 117 8.603 -18.189 -1.295 1.00 0.00 C ATOM 249 OE1 GLU A 117 9.574 -17.632 -1.852 1.00 0.00 O ATOM 250 OE2 GLU A 117 8.442 -19.421 -1.157 1.00 0.00 O ATOM 0 H GLU A 117 6.148 -14.205 -2.626 1.00 0.00 H new ATOM 0 HA GLU A 117 4.736 -16.344 -1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.601 -17.106 -2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.560 -15.714 -2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.940 -16.611 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.757 -17.881 -0.224 1.00 0.00 H new ATOM 257 N ALA A 118 6.283 -14.707 0.726 1.00 0.00 N ATOM 258 CA ALA A 118 6.360 -14.527 2.166 1.00 0.00 C ATOM 259 C ALA A 118 4.951 -14.319 2.725 1.00 0.00 C ATOM 260 O ALA A 118 4.682 -14.650 3.878 1.00 0.00 O ATOM 261 CB ALA A 118 7.293 -13.358 2.486 1.00 0.00 C ATOM 0 H ALA A 118 6.807 -14.021 0.182 1.00 0.00 H new ATOM 0 HA ALA A 118 6.776 -15.415 2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.350 -13.223 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.288 -13.568 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.907 -12.448 2.027 1.00 0.00 H new ATOM 267 N LEU A 119 4.089 -13.771 1.881 1.00 0.00 N ATOM 268 CA LEU A 119 2.714 -13.514 2.277 1.00 0.00 C ATOM 269 C LEU A 119 1.904 -14.807 2.156 1.00 0.00 C ATOM 270 O LEU A 119 1.423 -15.338 3.156 1.00 0.00 O ATOM 271 CB LEU A 119 2.134 -12.348 1.475 1.00 0.00 C ATOM 272 CG LEU A 119 0.609 -12.235 1.462 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.043 -12.297 2.882 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.158 -10.975 0.719 1.00 0.00 C ATOM 0 H LEU A 119 4.316 -13.498 0.925 1.00 0.00 H new ATOM 0 HA LEU A 119 2.669 -13.205 3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.544 -11.420 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.481 -12.433 0.445 1.00 0.00 H new ATOM 0 HG LEU A 119 0.208 -13.090 0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.043 -12.214 2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.319 -13.245 3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.449 -11.475 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.931 -10.919 0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.569 -10.095 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.514 -11.013 -0.311 1.00 0.00 H new ATOM 286 N LYS A 120 1.778 -15.275 0.923 1.00 0.00 N ATOM 287 CA LYS A 120 1.034 -16.495 0.659 1.00 0.00 C ATOM 288 C LYS A 120 1.241 -17.475 1.816 1.00 0.00 C ATOM 289 O LYS A 120 0.283 -17.868 2.480 1.00 0.00 O ATOM 290 CB LYS A 120 1.413 -17.068 -0.708 1.00 0.00 C ATOM 291 CG LYS A 120 0.300 -16.828 -1.731 1.00 0.00 C ATOM 292 CD LYS A 120 -0.826 -17.850 -1.565 1.00 0.00 C ATOM 293 CE LYS A 120 -0.291 -19.280 -1.668 1.00 0.00 C ATOM 294 NZ LYS A 120 0.661 -19.395 -2.794 1.00 0.00 N ATOM 0 H LYS A 120 2.178 -14.832 0.096 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.034 -16.286 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 120 2.337 -16.607 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.605 -18.137 -0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.098 -15.820 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.708 -16.892 -2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.311 -17.708 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.585 -17.686 -2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 120 0.202 -19.558 -0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -1.118 -19.975 -1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 0.729 -20.389 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 0.327 -18.817 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 1.598 -19.059 -2.492 1.00 0.00 H new ATOM 308 N ARG A 121 2.498 -17.840 2.022 1.00 0.00 N ATOM 309 CA ARG A 121 2.844 -18.766 3.087 1.00 0.00 C ATOM 310 C ARG A 121 2.272 -18.279 4.420 1.00 0.00 C ATOM 311 O ARG A 121 1.629 -19.042 5.140 1.00 0.00 O ATOM 312 CB ARG A 121 4.360 -18.917 3.215 1.00 0.00 C ATOM 313 CG ARG A 121 4.779 -20.383 3.085 1.00 0.00 C ATOM 314 CD ARG A 121 4.804 -21.069 4.453 1.00 0.00 C ATOM 315 NE ARG A 121 5.694 -20.328 5.374 1.00 0.00 N ATOM 316 CZ ARG A 121 5.743 -20.534 6.697 1.00 0.00 C ATOM 317 NH1 ARG A 121 4.617 -20.790 7.378 1.00 0.00 N ATOM 318 NH2 ARG A 121 6.918 -20.483 7.340 1.00 0.00 N ATOM 0 H ARG A 121 3.290 -17.511 1.469 1.00 0.00 H new ATOM 0 HA ARG A 121 2.414 -19.736 2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.854 -18.324 2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.688 -18.526 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.087 -20.906 2.425 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.766 -20.444 2.626 1.00 0.00 H new ATOM 0 HD2 ARG A 121 3.796 -21.113 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.151 -22.097 4.347 1.00 0.00 H new ATOM 0 HE ARG A 121 6.308 -19.617 4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 121 3.723 -20.828 6.889 1.00 0.00 H new ATOM 0 HH12 ARG A 121 4.655 -20.947 8.385 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.775 -20.287 6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 121 6.955 -20.640 8.347 1.00 0.00 H new ATOM 332 N HIS A 122 2.527 -17.010 4.709 1.00 0.00 N ATOM 333 CA HIS A 122 2.045 -16.413 5.943 1.00 0.00 C ATOM 334 C HIS A 122 0.553 -16.707 6.107 1.00 0.00 C ATOM 335 O HIS A 122 0.121 -17.169 7.162 1.00 0.00 O ATOM 336 CB HIS A 122 2.363 -14.916 5.981 1.00 0.00 C ATOM 337 CG HIS A 122 1.630 -14.161 7.063 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.216 -13.826 8.271 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.354 -13.679 7.108 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.324 -13.173 9.003 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.171 -13.083 8.279 1.00 0.00 N ATOM 0 H HIS A 122 3.061 -16.380 4.110 1.00 0.00 H new ATOM 0 HA HIS A 122 2.562 -16.857 6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.436 -14.786 6.124 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.115 -14.478 5.014 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.172 -14.044 8.551 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.382 -13.768 6.323 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.482 -12.781 9.997 1.00 0.00 H new ATOM 349 N TYR A 123 -0.194 -16.427 5.049 1.00 0.00 N ATOM 350 CA TYR A 123 -1.628 -16.656 5.064 1.00 0.00 C ATOM 351 C TYR A 123 -1.949 -18.097 5.463 1.00 0.00 C ATOM 352 O TYR A 123 -2.642 -18.332 6.452 1.00 0.00 O ATOM 353 CB TYR A 123 -2.108 -16.418 3.631 1.00 0.00 C ATOM 354 CG TYR A 123 -3.215 -15.369 3.510 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.432 -15.577 4.128 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.998 -14.215 2.787 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.474 -14.590 4.015 1.00 0.00 C ATOM 358 CE2 TYR A 123 -4.040 -13.228 2.674 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.227 -13.465 3.294 1.00 0.00 C ATOM 360 OH TYR A 123 -6.211 -12.532 3.187 1.00 0.00 O ATOM 0 H TYR A 123 0.168 -16.044 4.176 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.114 -15.997 5.783 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.259 -16.107 3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.468 -17.360 3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.602 -16.480 4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -2.045 -14.051 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.431 -14.740 4.493 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.883 -12.321 2.110 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.862 -11.739 2.729 1.00 0.00 H new ATOM 370 N ARG A 124 -1.430 -19.026 4.673 1.00 0.00 N ATOM 371 CA ARG A 124 -1.653 -20.439 4.932 1.00 0.00 C ATOM 372 C ARG A 124 -1.497 -20.736 6.425 1.00 0.00 C ATOM 373 O ARG A 124 -2.242 -21.540 6.982 1.00 0.00 O ATOM 374 CB ARG A 124 -0.672 -21.305 4.141 1.00 0.00 C ATOM 375 CG ARG A 124 0.424 -21.864 5.051 1.00 0.00 C ATOM 376 CD ARG A 124 1.456 -22.656 4.246 1.00 0.00 C ATOM 377 NE ARG A 124 0.774 -23.477 3.219 1.00 0.00 N ATOM 378 CZ ARG A 124 0.255 -24.689 3.451 1.00 0.00 C ATOM 379 NH1 ARG A 124 0.967 -25.607 4.119 1.00 0.00 N ATOM 380 NH2 ARG A 124 -0.977 -24.986 3.014 1.00 0.00 N ATOM 0 H ARG A 124 -0.856 -18.828 3.853 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.668 -20.678 4.615 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -1.208 -22.126 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 124 -0.221 -20.714 3.344 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.917 -21.046 5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 124 -0.022 -22.507 5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 124 2.160 -21.973 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 124 2.034 -23.297 4.911 1.00 0.00 H new ATOM 0 HE ARG A 124 0.695 -23.095 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 124 1.905 -25.382 4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 124 0.571 -26.530 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 124 -1.519 -24.288 2.504 1.00 0.00 H new ATOM 0 HH22 ARG A 124 -1.372 -25.910 3.191 1.00 0.00 H new ATOM 394 N SER A 125 -0.523 -20.071 7.029 1.00 0.00 N ATOM 395 CA SER A 125 -0.260 -20.254 8.446 1.00 0.00 C ATOM 396 C SER A 125 -1.519 -19.941 9.257 1.00 0.00 C ATOM 397 O SER A 125 -1.827 -20.635 10.225 1.00 0.00 O ATOM 398 CB SER A 125 0.902 -19.372 8.909 1.00 0.00 C ATOM 399 OG SER A 125 0.487 -18.034 9.167 1.00 0.00 O ATOM 0 H SER A 125 0.093 -19.405 6.563 1.00 0.00 H new ATOM 0 HA SER A 125 0.021 -21.294 8.610 1.00 0.00 H new ATOM 0 HB2 SER A 125 1.341 -19.796 9.812 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.681 -19.369 8.147 1.00 0.00 H new ATOM 0 HG SER A 125 0.094 -17.651 8.355 1.00 0.00 H new ATOM 405 N HIS A 126 -2.213 -18.895 8.832 1.00 0.00 N ATOM 406 CA HIS A 126 -3.432 -18.482 9.507 1.00 0.00 C ATOM 407 C HIS A 126 -4.427 -19.644 9.528 1.00 0.00 C ATOM 408 O HIS A 126 -5.039 -19.925 10.557 1.00 0.00 O ATOM 409 CB HIS A 126 -4.008 -17.219 8.863 1.00 0.00 C ATOM 410 CG HIS A 126 -3.327 -15.942 9.297 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.067 -15.645 10.623 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.854 -14.892 8.567 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.466 -14.466 10.677 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.336 -14.000 9.402 1.00 0.00 N ATOM 0 H HIS A 126 -1.955 -18.322 8.029 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.209 -18.223 10.542 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -3.932 -17.309 7.779 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.069 -17.153 9.103 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.299 -16.234 11.423 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.894 -14.802 7.492 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.137 -13.962 11.574 1.00 0.00 H new