USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0596 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N GLY A 7 2.936 4.782 5.264 1.00 0.00 N ATOM 74 CA GLY A 7 3.840 5.693 4.569 1.00 0.00 C ATOM 75 C GLY A 7 4.859 4.970 3.702 1.00 0.00 C ATOM 76 O GLY A 7 5.989 5.442 3.544 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.256 6.371 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.364 6.306 5.302 1.00 0.00 H new ATOM 80 N GLU A 8 4.453 3.823 3.145 1.00 0.00 N ATOM 81 CA GLU A 8 5.320 3.015 2.288 1.00 0.00 C ATOM 82 C GLU A 8 4.617 2.699 0.963 1.00 0.00 C ATOM 83 O GLU A 8 3.398 2.860 0.847 1.00 0.00 O ATOM 84 CB GLU A 8 5.715 1.721 3.014 1.00 0.00 C ATOM 85 CG GLU A 8 7.093 1.196 2.634 1.00 0.00 C ATOM 86 CD GLU A 8 7.454 -0.080 3.370 1.00 0.00 C ATOM 87 OE1 GLU A 8 7.987 0.015 4.495 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.205 -1.173 2.820 1.00 0.00 O ATOM 0 H GLU A 8 3.520 3.433 3.276 1.00 0.00 H new ATOM 0 HA GLU A 8 6.225 3.581 2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.688 1.897 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.972 0.953 2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.125 1.013 1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.841 1.959 2.849 1.00 0.00 H new ATOM 95 N GLN A 9 5.395 2.238 -0.028 1.00 0.00 N ATOM 96 CA GLN A 9 4.865 1.904 -1.352 1.00 0.00 C ATOM 97 C GLN A 9 4.219 0.513 -1.365 1.00 0.00 C ATOM 98 O GLN A 9 4.819 -0.466 -0.913 1.00 0.00 O ATOM 99 CB GLN A 9 5.985 1.976 -2.401 1.00 0.00 C ATOM 100 CG GLN A 9 5.489 2.090 -3.839 1.00 0.00 C ATOM 101 CD GLN A 9 6.619 2.081 -4.849 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.151 3.130 -5.212 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.993 0.892 -5.307 1.00 0.00 N ATOM 0 H GLN A 9 6.399 2.088 0.067 1.00 0.00 H new ATOM 0 HA GLN A 9 4.093 2.633 -1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.621 2.833 -2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.608 1.086 -2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.810 1.264 -4.052 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.915 3.010 -3.949 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.524 0.048 -4.978 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.750 0.823 -5.988 1.00 0.00 H new ATOM 112 N CYS A 10 2.992 0.457 -1.890 1.00 0.00 N ATOM 113 CA CYS A 10 2.240 -0.792 -1.994 1.00 0.00 C ATOM 114 C CYS A 10 1.847 -1.055 -3.445 1.00 0.00 C ATOM 115 O CYS A 10 1.199 -0.218 -4.079 1.00 0.00 O ATOM 116 CB CYS A 10 0.992 -0.739 -1.108 1.00 0.00 C ATOM 117 SG CYS A 10 0.031 0.804 -1.262 1.00 0.00 S ATOM 0 H CYS A 10 2.496 1.272 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 10 2.876 -1.608 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.347 -1.582 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.293 -0.864 -0.068 1.00 0.00 H new ATOM 122 N ASP A 11 2.243 -2.222 -3.961 1.00 0.00 N ATOM 123 CA ASP A 11 1.942 -2.596 -5.347 1.00 0.00 C ATOM 124 C ASP A 11 0.773 -3.580 -5.419 1.00 0.00 C ATOM 125 O ASP A 11 0.481 -4.286 -4.449 1.00 0.00 O ATOM 126 CB ASP A 11 3.190 -3.164 -6.057 1.00 0.00 C ATOM 127 CG ASP A 11 3.874 -4.300 -5.307 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.279 -5.393 -5.217 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.002 -4.090 -4.815 1.00 0.00 O ATOM 0 H ASP A 11 2.772 -2.923 -3.442 1.00 0.00 H new ATOM 0 HA ASP A 11 1.643 -1.689 -5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.901 -3.519 -7.046 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.908 -2.358 -6.205 1.00 0.00 H new ATOM 134 N VAL A 12 0.116 -3.613 -6.585 1.00 0.00 N ATOM 135 CA VAL A 12 -1.038 -4.495 -6.825 1.00 0.00 C ATOM 136 C VAL A 12 -0.607 -5.906 -7.281 1.00 0.00 C ATOM 137 O VAL A 12 -1.432 -6.684 -7.779 1.00 0.00 O ATOM 138 CB VAL A 12 -2.031 -3.878 -7.865 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.825 -2.741 -7.237 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.320 -3.386 -9.131 1.00 0.00 C ATOM 0 H VAL A 12 0.366 -3.033 -7.386 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.552 -4.591 -5.869 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.713 -4.674 -8.162 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.510 -2.324 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.393 -3.120 -6.388 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.141 -1.963 -6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.053 -2.967 -9.820 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.592 -2.619 -8.865 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.809 -4.221 -9.609 1.00 0.00 H new ATOM 150 N GLU A 13 0.678 -6.230 -7.086 1.00 0.00 N ATOM 151 CA GLU A 13 1.218 -7.532 -7.481 1.00 0.00 C ATOM 152 C GLU A 13 1.307 -8.493 -6.293 1.00 0.00 C ATOM 153 O GLU A 13 0.618 -9.518 -6.278 1.00 0.00 O ATOM 154 CB GLU A 13 2.595 -7.370 -8.144 1.00 0.00 C ATOM 155 CG GLU A 13 2.539 -6.785 -9.549 1.00 0.00 C ATOM 156 CD GLU A 13 3.911 -6.639 -10.175 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.533 -5.571 -9.999 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.364 -7.594 -10.840 1.00 0.00 O ATOM 0 H GLU A 13 1.361 -5.606 -6.657 1.00 0.00 H new ATOM 0 HA GLU A 13 0.528 -7.965 -8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.215 -6.728 -7.518 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.084 -8.343 -8.186 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.922 -7.424 -10.180 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.054 -5.809 -9.513 1.00 0.00 H new ATOM 165 N PHE A 14 2.154 -8.166 -5.297 1.00 0.00 N ATOM 166 CA PHE A 14 2.335 -9.026 -4.118 1.00 0.00 C ATOM 167 C PHE A 14 2.719 -8.231 -2.858 1.00 0.00 C ATOM 168 O PHE A 14 2.945 -8.825 -1.797 1.00 0.00 O ATOM 169 CB PHE A 14 3.410 -10.090 -4.407 1.00 0.00 C ATOM 170 CG PHE A 14 3.178 -11.391 -3.692 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.384 -12.374 -4.259 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.750 -11.626 -2.454 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.165 -13.570 -3.602 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.537 -12.818 -1.791 1.00 0.00 C ATOM 175 CZ PHE A 14 2.743 -13.792 -2.366 1.00 0.00 C ATOM 0 H PHE A 14 2.719 -7.317 -5.288 1.00 0.00 H new ATOM 0 HA PHE A 14 1.376 -9.504 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.445 -10.276 -5.480 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.385 -9.696 -4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.931 -12.204 -5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.371 -10.867 -2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.544 -14.329 -4.053 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.990 -12.989 -0.825 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.574 -14.726 -1.850 1.00 0.00 H new ATOM 185 N ASN A 15 2.774 -6.898 -2.962 1.00 0.00 N ATOM 186 CA ASN A 15 3.141 -6.057 -1.819 1.00 0.00 C ATOM 187 C ASN A 15 2.025 -5.042 -1.464 1.00 0.00 C ATOM 188 O ASN A 15 2.178 -3.835 -1.701 1.00 0.00 O ATOM 189 CB ASN A 15 4.477 -5.347 -2.099 1.00 0.00 C ATOM 190 CG ASN A 15 5.220 -4.969 -0.829 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.025 -5.744 -0.314 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.952 -3.772 -0.320 1.00 0.00 N ATOM 0 H ASN A 15 2.571 -6.383 -3.819 1.00 0.00 H new ATOM 0 HA ASN A 15 3.262 -6.702 -0.949 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.109 -5.997 -2.704 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.289 -4.448 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.421 -3.463 0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.277 -3.162 -0.780 1.00 0.00 H new ATOM 199 N PRO A 16 0.867 -5.521 -0.914 1.00 0.00 N ATOM 200 CA PRO A 16 -0.243 -4.655 -0.499 1.00 0.00 C ATOM 201 C PRO A 16 -0.145 -4.273 0.988 1.00 0.00 C ATOM 202 O PRO A 16 0.685 -4.827 1.713 1.00 0.00 O ATOM 203 CB PRO A 16 -1.480 -5.539 -0.748 1.00 0.00 C ATOM 204 CG PRO A 16 -0.977 -6.942 -0.974 1.00 0.00 C ATOM 205 CD PRO A 16 0.506 -6.935 -0.697 1.00 0.00 C ATOM 0 HA PRO A 16 -0.261 -3.708 -1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.157 -5.504 0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.040 -5.185 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.488 -7.644 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.176 -7.262 -1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.730 -7.259 0.319 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.047 -7.600 -1.370 1.00 0.00 H new ATOM 213 N CYS A 17 -0.995 -3.336 1.437 1.00 0.00 N ATOM 214 CA CYS A 17 -0.997 -2.910 2.842 1.00 0.00 C ATOM 215 C CYS A 17 -1.864 -3.857 3.686 1.00 0.00 C ATOM 216 O CYS A 17 -3.099 -3.828 3.601 1.00 0.00 O ATOM 217 CB CYS A 17 -1.499 -1.462 2.984 1.00 0.00 C ATOM 218 SG CYS A 17 -0.785 -0.285 1.785 1.00 0.00 S ATOM 0 H CYS A 17 -1.684 -2.863 0.852 1.00 0.00 H new ATOM 0 HA CYS A 17 0.030 -2.950 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.584 -1.456 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.277 -1.112 3.992 1.00 0.00 H new ATOM 223 N CYS A 18 -1.202 -4.709 4.485 1.00 0.00 N ATOM 224 CA CYS A 18 -1.892 -5.678 5.350 1.00 0.00 C ATOM 225 C CYS A 18 -2.438 -5.029 6.642 1.00 0.00 C ATOM 226 O CYS A 18 -3.552 -5.366 7.053 1.00 0.00 O ATOM 227 CB CYS A 18 -0.974 -6.853 5.701 1.00 0.00 C ATOM 228 SG CYS A 18 -0.282 -7.717 4.251 1.00 0.00 S ATOM 0 H CYS A 18 -0.185 -4.746 4.549 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.744 -6.050 4.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.153 -6.487 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.532 -7.569 6.305 1.00 0.00 H new ATOM 0 HG CYS A 18 0.481 -8.691 4.650 1.00 0.00 H new ATOM 233 N PRO A 19 -1.685 -4.089 7.317 1.00 0.00 N ATOM 234 CA PRO A 19 -2.171 -3.422 8.549 1.00 0.00 C ATOM 235 C PRO A 19 -3.346 -2.454 8.246 1.00 0.00 C ATOM 236 O PRO A 19 -3.768 -2.383 7.087 1.00 0.00 O ATOM 237 CB PRO A 19 -0.928 -2.664 9.066 1.00 0.00 C ATOM 238 CG PRO A 19 0.227 -3.197 8.293 1.00 0.00 C ATOM 239 CD PRO A 19 -0.331 -3.598 6.966 1.00 0.00 C ATOM 0 HA PRO A 19 -2.568 -4.125 9.281 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.036 -1.590 8.916 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.790 -2.824 10.135 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.005 -2.442 8.180 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.680 -4.048 8.801 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.372 -2.757 6.273 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.270 -4.373 6.491 1.00 0.00 H new ATOM 247 N PRO A 20 -3.920 -1.711 9.258 1.00 0.00 N ATOM 248 CA PRO A 20 -5.053 -0.775 9.024 1.00 0.00 C ATOM 249 C PRO A 20 -4.706 0.444 8.134 1.00 0.00 C ATOM 250 O PRO A 20 -4.919 1.600 8.523 1.00 0.00 O ATOM 251 CB PRO A 20 -5.447 -0.323 10.445 1.00 0.00 C ATOM 252 CG PRO A 20 -4.833 -1.316 11.365 1.00 0.00 C ATOM 253 CD PRO A 20 -3.564 -1.747 10.699 1.00 0.00 C ATOM 0 HA PRO A 20 -5.853 -1.269 8.472 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.080 0.682 10.652 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.530 -0.298 10.562 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.633 -0.875 12.342 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.498 -2.164 11.528 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.738 -1.074 10.928 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.260 -2.745 11.016 1.00 0.00 H new ATOM 261 N LEU A 21 -4.186 0.165 6.931 1.00 0.00 N ATOM 262 CA LEU A 21 -3.832 1.204 5.960 1.00 0.00 C ATOM 263 C LEU A 21 -4.352 0.831 4.574 1.00 0.00 C ATOM 264 O LEU A 21 -4.570 -0.349 4.278 1.00 0.00 O ATOM 265 CB LEU A 21 -2.305 1.430 5.894 1.00 0.00 C ATOM 266 CG LEU A 21 -1.592 1.976 7.159 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.358 3.117 7.827 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.315 0.859 8.151 1.00 0.00 C ATOM 0 H LEU A 21 -4.000 -0.784 6.606 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.299 2.132 6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.838 0.480 5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.105 2.120 5.074 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.642 2.391 6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.810 3.457 8.706 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.466 3.943 7.124 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.345 2.765 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.815 1.268 9.029 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.256 0.398 8.451 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.676 0.109 7.685 1.00 0.00 H new ATOM 280 N THR A 22 -4.545 1.848 3.733 1.00 0.00 N ATOM 281 CA THR A 22 -5.043 1.659 2.372 1.00 0.00 C ATOM 282 C THR A 22 -3.959 1.996 1.342 1.00 0.00 C ATOM 283 O THR A 22 -3.002 2.707 1.652 1.00 0.00 O ATOM 284 CB THR A 22 -6.330 2.498 2.113 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.770 2.342 0.757 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.131 3.980 2.417 1.00 0.00 C ATOM 0 H THR A 22 -4.361 2.821 3.976 1.00 0.00 H new ATOM 0 HA THR A 22 -5.306 0.607 2.262 1.00 0.00 H new ATOM 0 HB THR A 22 -7.092 2.118 2.793 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.580 2.874 0.613 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.057 4.519 2.220 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.855 4.103 3.464 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.338 4.378 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.125 1.485 0.122 1.00 0.00 N ATOM 295 CA CYS A 23 -3.165 1.721 -0.953 1.00 0.00 C ATOM 296 C CYS A 23 -3.643 2.848 -1.875 1.00 0.00 C ATOM 297 O CYS A 23 -4.566 2.665 -2.678 1.00 0.00 O ATOM 298 CB CYS A 23 -2.942 0.431 -1.744 1.00 0.00 C ATOM 299 SG CYS A 23 -1.371 0.381 -2.670 1.00 0.00 S ATOM 0 H CYS A 23 -4.919 0.903 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.217 2.031 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.971 -0.413 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.767 0.300 -2.444 1.00 0.00 H new ATOM 304 N ILE A 24 -3.013 4.021 -1.731 1.00 0.00 N ATOM 305 CA ILE A 24 -3.346 5.196 -2.538 1.00 0.00 C ATOM 306 C ILE A 24 -2.067 5.792 -3.151 1.00 0.00 C ATOM 307 O ILE A 24 -1.107 6.057 -2.421 1.00 0.00 O ATOM 308 CB ILE A 24 -4.090 6.301 -1.723 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.228 5.686 -0.884 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.638 7.386 -2.661 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.803 6.612 0.175 1.00 0.00 C ATOM 0 H ILE A 24 -2.264 4.179 -1.057 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.023 4.856 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.375 6.763 -1.042 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.031 5.379 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.857 4.784 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.153 8.147 -2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.814 7.845 -3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.337 6.937 -3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.597 6.097 0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.016 6.900 0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.209 7.504 -0.303 1.00 0.00 H new ATOM 323 N PRO A 25 -2.036 6.021 -4.499 1.00 0.00 N ATOM 324 CA PRO A 25 -3.161 5.725 -5.424 1.00 0.00 C ATOM 325 C PRO A 25 -3.418 4.217 -5.624 1.00 0.00 C ATOM 326 O PRO A 25 -4.555 3.760 -5.477 1.00 0.00 O ATOM 327 CB PRO A 25 -2.723 6.390 -6.738 1.00 0.00 C ATOM 328 CG PRO A 25 -1.235 6.459 -6.663 1.00 0.00 C ATOM 329 CD PRO A 25 -0.906 6.661 -5.209 1.00 0.00 C ATOM 0 HA PRO A 25 -4.107 6.098 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.047 5.809 -7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.159 7.384 -6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.782 5.543 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.851 7.280 -7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.045 6.198 -4.946 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.825 7.719 -4.960 1.00 0.00 H new ATOM 337 N GLY A 26 -2.358 3.460 -5.957 1.00 0.00 N ATOM 338 CA GLY A 26 -2.486 2.019 -6.161 1.00 0.00 C ATOM 339 C GLY A 26 -2.949 1.649 -7.561 1.00 0.00 C ATOM 340 O GLY A 26 -3.674 0.665 -7.734 1.00 0.00 O ATOM 0 H GLY A 26 -1.414 3.824 -6.088 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.524 1.545 -5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.192 1.617 -5.434 1.00 0.00 H new ATOM 344 N ASP A 27 -2.529 2.442 -8.558 1.00 0.00 N ATOM 345 CA ASP A 27 -2.909 2.200 -9.955 1.00 0.00 C ATOM 346 C ASP A 27 -1.728 2.461 -10.917 1.00 0.00 C ATOM 347 O ASP A 27 -1.634 3.550 -11.500 1.00 0.00 O ATOM 348 CB ASP A 27 -4.119 3.071 -10.344 1.00 0.00 C ATOM 349 CG ASP A 27 -5.397 2.640 -9.648 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.673 3.152 -8.543 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.121 1.791 -10.209 1.00 0.00 O ATOM 0 H ASP A 27 -1.927 3.254 -8.422 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.187 1.150 -10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.908 4.111 -10.096 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.264 3.024 -11.423 1.00 0.00 H new ATOM 356 N PRO A 28 -0.781 1.483 -11.088 1.00 0.00 N ATOM 357 CA PRO A 28 -0.781 0.164 -10.414 1.00 0.00 C ATOM 358 C PRO A 28 -0.186 0.219 -9.002 1.00 0.00 C ATOM 359 O PRO A 28 -0.623 -0.513 -8.109 1.00 0.00 O ATOM 360 CB PRO A 28 0.107 -0.710 -11.320 1.00 0.00 C ATOM 361 CG PRO A 28 0.575 0.168 -12.442 1.00 0.00 C ATOM 362 CD PRO A 28 0.373 1.589 -11.996 1.00 0.00 C ATOM 0 HA PRO A 28 -1.795 -0.214 -10.285 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.954 -1.110 -10.762 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.453 -1.563 -11.704 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.624 -0.021 -12.668 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.011 -0.035 -13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.253 1.983 -11.488 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.167 2.252 -12.837 1.00 0.00 H new ATOM 370 N TYR A 29 0.812 1.097 -8.818 1.00 0.00 N ATOM 371 CA TYR A 29 1.492 1.266 -7.529 1.00 0.00 C ATOM 372 C TYR A 29 0.786 2.306 -6.665 1.00 0.00 C ATOM 373 O TYR A 29 0.107 3.201 -7.180 1.00 0.00 O ATOM 374 CB TYR A 29 2.953 1.680 -7.744 1.00 0.00 C ATOM 375 CG TYR A 29 3.789 0.654 -8.486 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.784 0.597 -9.875 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.580 -0.254 -7.794 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.543 -0.339 -10.552 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.342 -1.192 -8.465 1.00 0.00 C ATOM 380 CZ TYR A 29 5.320 -1.230 -9.843 1.00 0.00 C ATOM 381 OH TYR A 29 6.076 -2.163 -10.515 1.00 0.00 O ATOM 0 H TYR A 29 1.167 1.706 -9.555 1.00 0.00 H new ATOM 0 HA TYR A 29 1.462 0.308 -7.011 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.975 2.619 -8.298 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.411 1.872 -6.774 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.178 1.295 -10.434 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.600 -0.227 -6.715 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.527 -0.372 -11.631 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.952 -1.892 -7.913 1.00 0.00 H new ATOM 0 HH TYR A 29 6.566 -2.714 -9.869 1.00 0.00 H new ATOM 391 N GLY A 30 0.949 2.172 -5.348 1.00 0.00 N ATOM 392 CA GLY A 30 0.329 3.096 -4.418 1.00 0.00 C ATOM 393 C GLY A 30 1.113 3.248 -3.128 1.00 0.00 C ATOM 394 O GLY A 30 2.272 2.829 -3.048 1.00 0.00 O ATOM 0 H GLY A 30 1.503 1.435 -4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.230 4.071 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.678 2.750 -4.187 1.00 0.00 H new ATOM 398 N ILE A 31 0.475 3.857 -2.123 1.00 0.00 N ATOM 399 CA ILE A 31 1.095 4.079 -0.810 1.00 0.00 C ATOM 400 C ILE A 31 0.110 3.668 0.295 1.00 0.00 C ATOM 401 O ILE A 31 -1.104 3.688 0.088 1.00 0.00 O ATOM 402 CB ILE A 31 1.513 5.580 -0.602 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.181 6.203 -1.867 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.421 5.752 0.626 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.486 5.554 -2.332 1.00 0.00 C ATOM 0 H ILE A 31 -0.480 4.208 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 31 1.999 3.471 -0.762 1.00 0.00 H new ATOM 0 HB ILE A 31 0.586 6.126 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.466 6.160 -2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.375 7.257 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.689 6.803 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.893 5.416 1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.326 5.159 0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.855 6.072 -3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.229 5.620 -1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.306 4.506 -2.573 1.00 0.00 H new ATOM 417 N CYS A 32 0.644 3.301 1.465 1.00 0.00 N ATOM 418 CA CYS A 32 -0.182 2.894 2.608 1.00 0.00 C ATOM 419 C CYS A 32 -0.594 4.117 3.438 1.00 0.00 C ATOM 420 O CYS A 32 0.189 4.624 4.254 1.00 0.00 O ATOM 421 CB CYS A 32 0.571 1.874 3.475 1.00 0.00 C ATOM 422 SG CYS A 32 0.965 0.300 2.635 1.00 0.00 S ATOM 0 H CYS A 32 1.648 3.277 1.646 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.088 2.420 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.500 2.327 3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.028 1.658 4.360 1.00 0.00 H new ATOM 427 N TYR A 33 -1.824 4.598 3.201 1.00 0.00 N ATOM 428 CA TYR A 33 -2.352 5.764 3.909 1.00 0.00 C ATOM 429 C TYR A 33 -3.388 5.354 4.953 1.00 0.00 C ATOM 430 O TYR A 33 -4.012 4.296 4.837 1.00 0.00 O ATOM 431 CB TYR A 33 -2.972 6.744 2.909 1.00 0.00 C ATOM 432 CG TYR A 33 -1.984 7.716 2.293 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.563 8.845 2.992 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.478 7.514 1.011 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.669 9.739 2.434 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.585 8.406 0.449 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.184 9.515 1.163 1.00 0.00 C ATOM 438 OH TYR A 33 0.705 10.404 0.604 1.00 0.00 O ATOM 0 H TYR A 33 -2.469 4.193 2.522 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.526 6.251 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.451 6.176 2.111 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.756 7.311 3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.942 9.025 3.987 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.789 6.647 0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.352 10.609 2.991 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.202 8.235 -0.546 1.00 0.00 H new ATOM 0 HH TYR A 33 0.950 10.100 -0.295 1.00 0.00 H new ATOM 448 N ILE A 34 -3.566 6.207 5.971 1.00 0.00 N ATOM 449 CA ILE A 34 -4.527 5.952 7.048 1.00 0.00 C ATOM 450 C ILE A 34 -5.892 6.590 6.722 1.00 0.00 C ATOM 451 O ILE A 34 -5.961 7.751 6.308 1.00 0.00 O ATOM 452 CB ILE A 34 -3.969 6.437 8.432 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.832 5.900 9.592 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.844 7.969 8.500 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.065 5.658 10.881 1.00 0.00 C ATOM 0 H ILE A 34 -3.053 7.083 6.069 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.678 4.875 7.125 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.964 6.029 8.535 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.637 6.608 9.789 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.299 4.966 9.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.454 8.259 9.476 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.165 8.314 7.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.825 8.421 8.352 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.746 5.281 11.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.278 4.925 10.704 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.620 6.593 11.221 1.00 0.00 H new ATOM 467 N ILE A 35 -6.959 5.809 6.914 1.00 0.00 N ATOM 468 CA ILE A 35 -8.325 6.270 6.647 1.00 0.00 C ATOM 469 C ILE A 35 -9.246 6.004 7.841 1.00 0.00 C ATOM 470 O ILE A 35 -9.380 4.827 8.236 1.00 0.00 O ATOM 471 CB ILE A 35 -8.930 5.639 5.354 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.670 4.122 5.260 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.377 6.339 4.121 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.853 3.276 5.679 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.823 6.978 8.369 1.00 0.00 O ATOM 0 H ILE A 35 -6.902 4.849 7.255 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.256 7.346 6.486 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.010 5.779 5.404 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.400 3.871 4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.814 3.869 5.886 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.806 5.891 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.636 7.397 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.293 6.231 4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.596 2.221 5.587 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.110 3.498 6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.706 3.500 5.038 1.00 0.00 H new