USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) ATOM 67 N PHE A 4 -4.863 -1.245 0.061 1.00 0.00 N ATOM 68 CA PHE A 4 -3.534 -0.719 -0.217 1.00 0.00 C ATOM 69 C PHE A 4 -3.576 0.786 -0.469 1.00 0.00 C ATOM 70 O PHE A 4 -4.492 1.299 -1.112 1.00 0.00 O ATOM 71 CB PHE A 4 -2.900 -1.443 -1.408 1.00 0.00 C ATOM 72 CG PHE A 4 -3.693 -1.365 -2.685 1.00 0.00 C ATOM 73 CD1 PHE A 4 -3.692 -0.212 -3.457 1.00 0.00 C ATOM 74 CD2 PHE A 4 -4.438 -2.451 -3.115 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.420 -0.145 -4.630 1.00 0.00 C ATOM 76 CE2 PHE A 4 -5.168 -2.390 -4.287 1.00 0.00 C ATOM 77 CZ PHE A 4 -5.158 -1.236 -5.045 1.00 0.00 C ATOM 0 HA PHE A 4 -2.917 -0.897 0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.909 -1.024 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.761 -2.492 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.115 0.643 -3.137 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.448 -3.357 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.412 0.759 -5.221 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.745 -3.244 -4.609 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.727 -1.187 -5.962 1.00 0.00 H new ATOM 87 N PRO A 5 -2.575 1.511 0.050 1.00 0.00 N ATOM 88 CA PRO A 5 -2.480 2.959 -0.103 1.00 0.00 C ATOM 89 C PRO A 5 -1.961 3.360 -1.485 1.00 0.00 C ATOM 90 O PRO A 5 -2.713 3.370 -2.459 1.00 0.00 O ATOM 91 CB PRO A 5 -1.501 3.367 1.003 1.00 0.00 C ATOM 92 CG PRO A 5 -0.652 2.165 1.244 1.00 0.00 C ATOM 93 CD PRO A 5 -1.458 0.959 0.834 1.00 0.00 C ATOM 0 HA PRO A 5 -3.449 3.451 -0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.896 4.220 0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.032 3.661 1.909 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.271 2.225 0.668 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.368 2.099 2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.861 0.266 0.241 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.817 0.408 1.703 1.00 0.00 H new ATOM 101 N TRP A 6 -0.675 3.693 -1.558 1.00 0.00 N ATOM 102 CA TRP A 6 -0.048 4.101 -2.811 1.00 0.00 C ATOM 103 C TRP A 6 1.454 4.258 -2.611 1.00 0.00 C ATOM 104 O TRP A 6 2.254 3.933 -3.488 1.00 0.00 O ATOM 105 CB TRP A 6 -0.664 5.413 -3.303 1.00 0.00 C ATOM 106 CG TRP A 6 -0.584 6.520 -2.296 1.00 0.00 C ATOM 107 CD1 TRP A 6 -1.325 6.644 -1.155 1.00 0.00 C ATOM 108 CD2 TRP A 6 0.273 7.666 -2.346 1.00 0.00 C ATOM 109 NE1 TRP A 6 -0.973 7.792 -0.488 1.00 0.00 N ATOM 110 CE2 TRP A 6 0.003 8.438 -1.200 1.00 0.00 C ATOM 111 CE3 TRP A 6 1.244 8.114 -3.247 1.00 0.00 C ATOM 112 CZ2 TRP A 6 0.670 9.631 -0.932 1.00 0.00 C ATOM 113 CZ3 TRP A 6 1.904 9.298 -2.980 1.00 0.00 C ATOM 114 CH2 TRP A 6 1.615 10.045 -1.830 1.00 0.00 C ATOM 0 H TRP A 6 -0.043 3.688 -0.757 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.222 3.333 -3.565 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.157 5.725 -4.216 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.709 5.241 -3.562 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.077 5.942 -0.826 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.373 8.112 0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.474 7.545 -4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.449 10.209 -0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.655 9.654 -3.669 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.149 10.966 -1.649 1.00 0.00 H new ATOM 125 N TRP A 7 1.818 4.754 -1.435 1.00 0.00 N ATOM 126 CA TRP A 7 3.212 4.963 -1.067 1.00 0.00 C ATOM 127 C TRP A 7 3.890 3.648 -0.695 1.00 0.00 C ATOM 128 O TRP A 7 5.045 3.643 -0.267 1.00 0.00 O ATOM 129 CB TRP A 7 3.277 5.924 0.127 1.00 0.00 C ATOM 130 CG TRP A 7 2.367 5.521 1.258 1.00 0.00 C ATOM 131 CD1 TRP A 7 1.257 6.189 1.690 1.00 0.00 C ATOM 132 CD2 TRP A 7 2.485 4.362 2.100 1.00 0.00 C ATOM 133 NE1 TRP A 7 0.671 5.511 2.732 1.00 0.00 N ATOM 134 CE2 TRP A 7 1.408 4.389 3.004 1.00 0.00 C ATOM 135 CE3 TRP A 7 3.392 3.302 2.174 1.00 0.00 C ATOM 136 CZ2 TRP A 7 1.218 3.395 3.965 1.00 0.00 C ATOM 137 CZ3 TRP A 7 3.203 2.322 3.122 1.00 0.00 C ATOM 138 CH2 TRP A 7 2.125 2.371 4.005 1.00 0.00 C ATOM 0 H TRP A 7 1.154 5.023 -0.709 1.00 0.00 H new ATOM 0 HA TRP A 7 3.736 5.385 -1.925 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.303 5.971 0.493 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.011 6.927 -0.206 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.892 7.116 1.273 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.176 5.797 3.223 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.231 3.252 1.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.386 3.433 4.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.902 1.501 3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.003 1.585 4.735 1.00 0.00 H new ATOM 149 N TRP A 8 3.154 2.541 -0.812 1.00 0.00 N ATOM 150 CA TRP A 8 3.670 1.229 -0.438 1.00 0.00 C ATOM 151 C TRP A 8 4.910 0.826 -1.228 1.00 0.00 C ATOM 152 O TRP A 8 5.792 1.647 -1.480 1.00 0.00 O ATOM 153 CB TRP A 8 2.564 0.173 -0.558 1.00 0.00 C ATOM 154 CG TRP A 8 1.703 0.318 -1.774 1.00 0.00 C ATOM 155 CD1 TRP A 8 0.501 0.954 -1.832 1.00 0.00 C ATOM 156 CD2 TRP A 8 1.942 -0.210 -3.087 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.015 0.879 -3.101 1.00 0.00 N ATOM 158 CE2 TRP A 8 0.847 0.166 -3.889 1.00 0.00 C ATOM 159 CE3 TRP A 8 2.972 -0.956 -3.668 1.00 0.00 C ATOM 160 CZ2 TRP A 8 0.755 -0.178 -5.234 1.00 0.00 C ATOM 161 CZ3 TRP A 8 2.877 -1.298 -5.002 1.00 0.00 C ATOM 162 CH2 TRP A 8 1.777 -0.909 -5.772 1.00 0.00 C ATOM 0 H TRP A 8 2.197 2.530 -1.164 1.00 0.00 H new ATOM 0 HA TRP A 8 3.989 1.294 0.602 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.022 -0.816 -0.567 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.932 0.224 0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.022 1.447 -0.999 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.898 1.288 -3.407 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.828 -1.260 -3.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.093 0.122 -5.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.666 -1.876 -5.459 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.734 -1.192 -6.813 1.00 0.00 H new ATOM 173 N ALA A 9 4.992 -0.455 -1.571 1.00 0.00 N ATOM 174 CA ALA A 9 6.142 -0.991 -2.283 1.00 0.00 C ATOM 175 C ALA A 9 7.333 -1.051 -1.336 1.00 0.00 C ATOM 176 O ALA A 9 8.475 -0.795 -1.719 1.00 0.00 O ATOM 177 CB ALA A 9 6.465 -0.161 -3.520 1.00 0.00 C ATOM 0 H ALA A 9 4.269 -1.144 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 9 5.907 -1.998 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.329 -0.588 -4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.608 -0.164 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.689 0.863 -3.223 1.00 0.00 H new ATOM 183 N PHE A 10 7.033 -1.393 -0.086 1.00 0.00 N ATOM 184 CA PHE A 10 8.036 -1.502 0.967 1.00 0.00 C ATOM 185 C PHE A 10 7.575 -2.515 2.005 1.00 0.00 C ATOM 186 O PHE A 10 8.107 -3.622 2.091 1.00 0.00 O ATOM 187 CB PHE A 10 8.252 -0.139 1.633 1.00 0.00 C ATOM 188 CG PHE A 10 9.241 -0.167 2.766 1.00 0.00 C ATOM 189 CD1 PHE A 10 10.451 -0.833 2.636 1.00 0.00 C ATOM 190 CD2 PHE A 10 8.959 0.473 3.962 1.00 0.00 C ATOM 191 CE1 PHE A 10 11.359 -0.859 3.678 1.00 0.00 C ATOM 192 CE2 PHE A 10 9.863 0.451 5.007 1.00 0.00 C ATOM 193 CZ PHE A 10 11.064 -0.216 4.865 1.00 0.00 C ATOM 0 H PHE A 10 6.085 -1.603 0.225 1.00 0.00 H new ATOM 0 HA PHE A 10 8.978 -1.833 0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.595 0.572 0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.296 0.228 2.006 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.686 -1.337 1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.021 0.996 4.079 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.298 -1.381 3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.631 0.955 5.934 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.772 -0.235 5.681 1.00 0.00 H new ATOM 203 N LEU A 11 6.556 -2.137 2.770 1.00 0.00 N ATOM 204 CA LEU A 11 5.988 -3.018 3.778 1.00 0.00 C ATOM 205 C LEU A 11 4.884 -3.858 3.149 1.00 0.00 C ATOM 206 O LEU A 11 4.669 -5.012 3.520 1.00 0.00 O ATOM 207 CB LEU A 11 5.459 -2.210 4.974 1.00 0.00 C ATOM 208 CG LEU A 11 4.470 -1.084 4.644 1.00 0.00 C ATOM 209 CD1 LEU A 11 3.080 -1.637 4.367 1.00 0.00 C ATOM 210 CD2 LEU A 11 4.423 -0.074 5.780 1.00 0.00 C ATOM 0 H LEU A 11 6.107 -1.223 2.709 1.00 0.00 H new ATOM 0 HA LEU A 11 6.766 -3.683 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.976 -2.899 5.667 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.310 -1.776 5.498 1.00 0.00 H new ATOM 0 HG LEU A 11 4.817 -0.582 3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.401 -0.816 4.136 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.123 -2.321 3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.719 -2.170 5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.718 0.719 5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.103 -0.571 6.696 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.414 0.355 5.927 1.00 0.00 H new ATOM 222 N ARG A 12 4.197 -3.258 2.183 1.00 0.00 N ATOM 223 CA ARG A 12 3.115 -3.920 1.469 1.00 0.00 C ATOM 224 C ARG A 12 3.664 -4.927 0.458 1.00 0.00 C ATOM 225 O ARG A 12 3.383 -6.122 0.546 1.00 0.00 O ATOM 226 CB ARG A 12 2.242 -2.867 0.778 1.00 0.00 C ATOM 227 CG ARG A 12 1.340 -3.419 -0.307 1.00 0.00 C ATOM 228 CD ARG A 12 0.133 -2.528 -0.537 1.00 0.00 C ATOM 229 NE ARG A 12 -0.631 -2.314 0.690 1.00 0.00 N ATOM 230 CZ ARG A 12 -1.236 -3.288 1.365 1.00 0.00 C ATOM 231 NH1 ARG A 12 -1.186 -4.539 0.925 1.00 0.00 N ATOM 232 NH2 ARG A 12 -1.898 -3.010 2.479 1.00 0.00 N ATOM 0 H ARG A 12 4.375 -2.302 1.875 1.00 0.00 H new ATOM 0 HA ARG A 12 2.504 -4.474 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.626 -2.373 1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.888 -2.104 0.344 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.903 -3.516 -1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.007 -4.419 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.462 -1.567 -0.932 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.512 -2.979 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.705 -1.363 1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.682 -4.758 0.066 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.652 -5.282 1.446 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.944 -2.049 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.362 -3.757 2.996 1.00 0.00 H new