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 -4.983 0.932 -0.271 1.00 0.00 N ATOM 68 CA PHE A 4 -3.646 0.548 0.167 1.00 0.00 C ATOM 69 C PHE A 4 -3.592 -0.939 0.508 1.00 0.00 C ATOM 70 O PHE A 4 -4.506 -1.484 1.127 1.00 0.00 O ATOM 71 CB PHE A 4 -3.186 1.394 1.360 1.00 0.00 C ATOM 72 CG PHE A 4 -4.084 1.319 2.569 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.069 0.210 3.403 1.00 0.00 C ATOM 74 CD2 PHE A 4 -4.942 2.365 2.871 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.894 0.146 4.510 1.00 0.00 C ATOM 76 CE2 PHE A 4 -5.769 2.306 3.977 1.00 0.00 C ATOM 77 CZ PHE A 4 -5.744 1.195 4.798 1.00 0.00 C ATOM 0 HA PHE A 4 -2.961 0.735 -0.660 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.184 1.076 1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.112 2.434 1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.405 -0.613 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.965 3.237 2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.874 -0.724 5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.434 3.127 4.199 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.388 1.147 5.663 1.00 0.00 H new ATOM 87 N PRO A 5 -2.514 -1.616 0.087 1.00 0.00 N ATOM 88 CA PRO A 5 -2.326 -3.041 0.328 1.00 0.00 C ATOM 89 C PRO A 5 -1.778 -3.330 1.726 1.00 0.00 C ATOM 90 O PRO A 5 -2.513 -3.282 2.713 1.00 0.00 O ATOM 91 CB PRO A 5 -1.328 -3.445 -0.760 1.00 0.00 C ATOM 92 CG PRO A 5 -0.534 -2.213 -1.043 1.00 0.00 C ATOM 93 CD PRO A 5 -1.395 -1.031 -0.671 1.00 0.00 C ATOM 0 HA PRO A 5 -3.262 -3.598 0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.685 -4.258 -0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.842 -3.796 -1.655 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.391 -2.211 -0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.254 -2.169 -2.096 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.841 -0.310 -0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.748 -0.503 -1.556 1.00 0.00 H new ATOM 101 N TRP A 6 -0.486 -3.637 1.799 1.00 0.00 N ATOM 102 CA TRP A 6 0.170 -3.944 3.064 1.00 0.00 C ATOM 103 C TRP A 6 1.677 -4.013 2.859 1.00 0.00 C ATOM 104 O TRP A 6 2.459 -3.576 3.704 1.00 0.00 O ATOM 105 CB TRP A 6 -0.357 -5.270 3.618 1.00 0.00 C ATOM 106 CG TRP A 6 -0.267 -6.398 2.634 1.00 0.00 C ATOM 107 CD1 TRP A 6 -1.055 -6.589 1.535 1.00 0.00 C ATOM 108 CD2 TRP A 6 0.652 -7.496 2.666 1.00 0.00 C ATOM 109 NE1 TRP A 6 -0.677 -7.733 0.877 1.00 0.00 N ATOM 110 CE2 TRP A 6 0.367 -8.310 1.552 1.00 0.00 C ATOM 111 CE3 TRP A 6 1.689 -7.870 3.525 1.00 0.00 C ATOM 112 CZ2 TRP A 6 1.081 -9.473 1.277 1.00 0.00 C ATOM 113 CZ3 TRP A 6 2.397 -9.026 3.251 1.00 0.00 C ATOM 114 CH2 TRP A 6 2.090 -9.815 2.135 1.00 0.00 C ATOM 0 H TRP A 6 0.131 -3.680 0.988 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.050 -3.156 3.784 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.206 -5.532 4.514 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.396 -5.143 3.921 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.858 -5.935 1.228 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.104 -8.095 0.024 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.933 -7.267 4.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.847 -10.083 0.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.200 -9.325 3.908 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.662 -10.712 1.948 1.00 0.00 H new ATOM 125 N TRP A 7 2.066 -4.560 1.714 1.00 0.00 N ATOM 126 CA TRP A 7 3.469 -4.698 1.345 1.00 0.00 C ATOM 127 C TRP A 7 4.062 -3.363 0.905 1.00 0.00 C ATOM 128 O TRP A 7 5.216 -3.308 0.477 1.00 0.00 O ATOM 129 CB TRP A 7 3.591 -5.711 0.199 1.00 0.00 C ATOM 130 CG TRP A 7 2.656 -5.422 -0.946 1.00 0.00 C ATOM 131 CD1 TRP A 7 1.588 -6.179 -1.338 1.00 0.00 C ATOM 132 CD2 TRP A 7 2.701 -4.303 -1.846 1.00 0.00 C ATOM 133 NE1 TRP A 7 0.961 -5.592 -2.412 1.00 0.00 N ATOM 134 CE2 TRP A 7 1.627 -4.441 -2.743 1.00 0.00 C ATOM 135 CE3 TRP A 7 3.542 -3.196 -1.976 1.00 0.00 C ATOM 136 CZ2 TRP A 7 1.376 -3.511 -3.751 1.00 0.00 C ATOM 137 CZ3 TRP A 7 3.293 -2.278 -2.971 1.00 0.00 C ATOM 138 CH2 TRP A 7 2.219 -2.437 -3.846 1.00 0.00 C ATOM 0 H TRP A 7 1.417 -4.921 1.015 1.00 0.00 H new ATOM 0 HA TRP A 7 4.021 -5.044 2.219 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.617 -5.713 -0.169 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.388 -6.711 0.583 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.281 -7.104 -0.872 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.134 -5.955 -2.886 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.377 -3.062 -1.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.547 -3.634 -4.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.940 -1.420 -3.076 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.049 -1.697 -4.614 1.00 0.00 H new ATOM 149 N TRP A 8 3.259 -2.299 0.967 1.00 0.00 N ATOM 150 CA TRP A 8 3.696 -0.979 0.529 1.00 0.00 C ATOM 151 C TRP A 8 4.906 -0.471 1.301 1.00 0.00 C ATOM 152 O TRP A 8 5.825 -1.229 1.610 1.00 0.00 O ATOM 153 CB TRP A 8 2.533 0.017 0.602 1.00 0.00 C ATOM 154 CG TRP A 8 1.688 -0.113 1.831 1.00 0.00 C ATOM 155 CD1 TRP A 8 0.553 -0.850 1.945 1.00 0.00 C ATOM 156 CD2 TRP A 8 1.876 0.533 3.098 1.00 0.00 C ATOM 157 NE1 TRP A 8 0.033 -0.732 3.210 1.00 0.00 N ATOM 158 CE2 TRP A 8 0.825 0.115 3.936 1.00 0.00 C ATOM 159 CE3 TRP A 8 2.831 1.413 3.610 1.00 0.00 C ATOM 160 CZ2 TRP A 8 0.703 0.548 5.252 1.00 0.00 C ATOM 161 CZ3 TRP A 8 2.709 1.844 4.917 1.00 0.00 C ATOM 162 CH2 TRP A 8 1.652 1.410 5.725 1.00 0.00 C ATOM 0 H TRP A 8 2.302 -2.330 1.317 1.00 0.00 H new ATOM 0 HA TRP A 8 4.016 -1.074 -0.509 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.934 1.030 0.556 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.900 -0.116 -0.276 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.121 -1.444 1.153 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.806 -1.199 3.553 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.652 1.751 2.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.112 0.215 5.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.441 2.527 5.322 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.585 1.764 6.743 1.00 0.00 H new ATOM 173 N ALA A 9 4.921 0.828 1.570 1.00 0.00 N ATOM 174 CA ALA A 9 6.035 1.454 2.259 1.00 0.00 C ATOM 175 C ALA A 9 7.256 1.446 1.349 1.00 0.00 C ATOM 176 O ALA A 9 8.392 1.284 1.795 1.00 0.00 O ATOM 177 CB ALA A 9 6.330 0.754 3.580 1.00 0.00 C ATOM 0 H ALA A 9 4.169 1.469 1.319 1.00 0.00 H new ATOM 0 HA ALA A 9 5.772 2.485 2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.169 1.245 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.451 0.805 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.581 -0.290 3.391 1.00 0.00 H new ATOM 183 N PHE A 10 6.989 1.624 0.058 1.00 0.00 N ATOM 184 CA PHE A 10 8.024 1.647 -0.968 1.00 0.00 C ATOM 185 C PHE A 10 7.593 2.580 -2.091 1.00 0.00 C ATOM 186 O PHE A 10 8.259 3.573 -2.384 1.00 0.00 O ATOM 187 CB PHE A 10 8.253 0.237 -1.522 1.00 0.00 C ATOM 188 CG PHE A 10 9.350 0.162 -2.548 1.00 0.00 C ATOM 189 CD1 PHE A 10 10.581 0.755 -2.312 1.00 0.00 C ATOM 190 CD2 PHE A 10 9.150 -0.502 -3.748 1.00 0.00 C ATOM 191 CE1 PHE A 10 11.591 0.687 -3.253 1.00 0.00 C ATOM 192 CE2 PHE A 10 10.156 -0.573 -4.693 1.00 0.00 C ATOM 193 CZ PHE A 10 11.378 0.022 -4.445 1.00 0.00 C ATOM 0 H PHE A 10 6.045 1.757 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 10 8.957 2.004 -0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.493 -0.434 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.326 -0.124 -1.967 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.753 1.276 -1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.197 -0.969 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.545 1.153 -3.057 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.987 -1.093 -5.624 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.166 -0.033 -5.182 1.00 0.00 H new ATOM 203 N LEU A 11 6.448 2.267 -2.686 1.00 0.00 N ATOM 204 CA LEU A 11 5.881 3.085 -3.748 1.00 0.00 C ATOM 205 C LEU A 11 4.743 3.918 -3.175 1.00 0.00 C ATOM 206 O LEU A 11 4.527 5.065 -3.568 1.00 0.00 O ATOM 207 CB LEU A 11 5.396 2.211 -4.916 1.00 0.00 C ATOM 208 CG LEU A 11 4.409 1.092 -4.559 1.00 0.00 C ATOM 209 CD1 LEU A 11 2.996 1.635 -4.409 1.00 0.00 C ATOM 210 CD2 LEU A 11 4.448 -0.003 -5.615 1.00 0.00 C ATOM 0 H LEU A 11 5.892 1.446 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 11 6.649 3.750 -4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.927 2.858 -5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.267 1.761 -5.392 1.00 0.00 H new ATOM 0 HG LEU A 11 4.710 0.668 -3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.318 0.820 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.976 2.383 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.680 2.092 -5.347 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.743 -0.790 -5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.176 0.416 -6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.454 -0.420 -5.670 1.00 0.00 H new ATOM 222 N ARG A 12 4.033 3.320 -2.224 1.00 0.00 N ATOM 223 CA ARG A 12 2.921 3.973 -1.551 1.00 0.00 C ATOM 224 C ARG A 12 3.434 5.004 -0.544 1.00 0.00 C ATOM 225 O ARG A 12 2.912 6.116 -0.457 1.00 0.00 O ATOM 226 CB ARG A 12 2.047 2.915 -0.869 1.00 0.00 C ATOM 227 CG ARG A 12 1.073 3.468 0.147 1.00 0.00 C ATOM 228 CD ARG A 12 -0.072 2.504 0.412 1.00 0.00 C ATOM 229 NE ARG A 12 -0.808 2.177 -0.807 1.00 0.00 N ATOM 230 CZ ARG A 12 -1.500 3.066 -1.517 1.00 0.00 C ATOM 231 NH1 ARG A 12 -1.568 4.330 -1.122 1.00 0.00 N ATOM 232 NH2 ARG A 12 -2.129 2.686 -2.622 1.00 0.00 N ATOM 0 H ARG A 12 4.214 2.370 -1.900 1.00 0.00 H new ATOM 0 HA ARG A 12 2.315 4.506 -2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.488 2.376 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.694 2.190 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.598 3.674 1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.674 4.417 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.320 1.589 0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.754 2.943 1.140 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.791 1.211 -1.133 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.089 4.625 -0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.099 5.007 -1.669 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.082 1.714 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.659 3.366 -3.167 1.00 0.00 H new