USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 215 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 152 SER OG : rot 180:sc= 0 USER MOD Single : A 169 LYS NZ :NH3+ 137:sc= 1.23 (180deg=0.124) USER MOD Single : A 173 GLN : amide:sc= -0.0811 K(o=-0.081,f=-0.88) USER MOD Single : A 181 GLN : amide:sc= 1.2 K(o=1.2,f=0) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -10.646 14.994 5.412 1.00 0.00 N ATOM 2 CA GLY A 149 -10.478 13.786 6.228 1.00 0.00 C ATOM 3 C GLY A 149 -10.737 12.574 5.389 1.00 0.00 C ATOM 4 O GLY A 149 -11.179 12.731 4.253 1.00 0.00 O ATOM 0 HA2 GLY A 149 -9.468 13.749 6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -11.164 13.808 7.075 1.00 0.00 H new ATOM 10 N PRO A 150 -10.476 11.352 5.889 1.00 0.00 N ATOM 11 CA PRO A 150 -10.686 10.138 5.111 1.00 0.00 C ATOM 12 C PRO A 150 -12.161 9.837 4.865 1.00 0.00 C ATOM 13 O PRO A 150 -12.859 9.276 5.718 1.00 0.00 O ATOM 14 CB PRO A 150 -10.030 9.025 5.932 1.00 0.00 C ATOM 15 CG PRO A 150 -9.950 9.557 7.328 1.00 0.00 C ATOM 16 CD PRO A 150 -9.938 11.066 7.234 1.00 0.00 C ATOM 0 HA PRO A 150 -10.254 10.238 4.115 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -10.619 8.109 5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -9.040 8.783 5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -10.800 9.216 7.919 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -9.050 9.196 7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -10.553 11.518 8.013 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -8.930 11.464 7.352 1.00 0.00 H new ATOM 24 N GLY A 151 -12.641 10.278 3.736 1.00 0.00 N ATOM 25 CA GLY A 151 -13.997 10.027 3.346 1.00 0.00 C ATOM 26 C GLY A 151 -14.043 9.116 2.151 1.00 0.00 C ATOM 27 O GLY A 151 -14.810 8.145 2.117 1.00 0.00 O ATOM 0 H GLY A 151 -12.102 10.821 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -14.542 9.576 4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -14.494 10.968 3.112 1.00 0.00 H new ATOM 31 N SER A 152 -13.208 9.405 1.183 1.00 0.00 N ATOM 32 CA SER A 152 -13.134 8.628 -0.030 1.00 0.00 C ATOM 33 C SER A 152 -11.690 8.202 -0.304 1.00 0.00 C ATOM 34 O SER A 152 -11.338 7.798 -1.424 1.00 0.00 O ATOM 35 CB SER A 152 -13.673 9.489 -1.168 1.00 0.00 C ATOM 36 OG SER A 152 -13.043 10.770 -1.155 1.00 0.00 O ATOM 0 H SER A 152 -12.557 10.190 1.215 1.00 0.00 H new ATOM 0 HA SER A 152 -13.728 7.719 0.063 1.00 0.00 H new ATOM 0 HB2 SER A 152 -13.493 8.996 -2.124 1.00 0.00 H new ATOM 0 HB3 SER A 152 -14.752 9.605 -1.067 1.00 0.00 H new ATOM 0 HG SER A 152 -13.394 11.315 -1.890 1.00 0.00 H new ATOM 42 N GLU A 153 -10.876 8.217 0.730 1.00 0.00 N ATOM 43 CA GLU A 153 -9.465 7.941 0.575 1.00 0.00 C ATOM 44 C GLU A 153 -9.177 6.450 0.494 1.00 0.00 C ATOM 45 O GLU A 153 -8.193 6.036 -0.108 1.00 0.00 O ATOM 46 CB GLU A 153 -8.637 8.647 1.646 1.00 0.00 C ATOM 47 CG GLU A 153 -8.784 10.154 1.572 1.00 0.00 C ATOM 48 CD GLU A 153 -7.828 10.893 2.452 1.00 0.00 C ATOM 49 OE1 GLU A 153 -6.655 11.020 2.089 1.00 0.00 O ATOM 50 OE2 GLU A 153 -8.236 11.413 3.499 1.00 0.00 O ATOM 0 H GLU A 153 -11.168 8.417 1.687 1.00 0.00 H new ATOM 0 HA GLU A 153 -9.155 8.356 -0.384 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -8.947 8.300 2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -7.587 8.378 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -8.637 10.475 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -9.803 10.425 1.848 1.00 0.00 H new ATOM 57 N ASP A 154 -10.059 5.646 1.052 1.00 0.00 N ATOM 58 CA ASP A 154 -9.910 4.190 0.965 1.00 0.00 C ATOM 59 C ASP A 154 -10.297 3.720 -0.418 1.00 0.00 C ATOM 60 O ASP A 154 -9.626 2.880 -1.026 1.00 0.00 O ATOM 61 CB ASP A 154 -10.760 3.474 2.008 1.00 0.00 C ATOM 62 CG ASP A 154 -10.727 1.967 1.831 1.00 0.00 C ATOM 63 OD1 ASP A 154 -9.717 1.338 2.192 1.00 0.00 O ATOM 64 OD2 ASP A 154 -11.717 1.394 1.331 1.00 0.00 O ATOM 0 H ASP A 154 -10.881 5.962 1.567 1.00 0.00 H new ATOM 0 HA ASP A 154 -8.865 3.948 1.161 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -10.402 3.730 3.005 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -11.790 3.825 1.939 1.00 0.00 H new ATOM 69 N ASP A 155 -11.354 4.318 -0.924 1.00 0.00 N ATOM 70 CA ASP A 155 -11.891 4.034 -2.256 1.00 0.00 C ATOM 71 C ASP A 155 -10.913 4.490 -3.334 1.00 0.00 C ATOM 72 O ASP A 155 -10.968 4.047 -4.476 1.00 0.00 O ATOM 73 CB ASP A 155 -13.252 4.727 -2.437 1.00 0.00 C ATOM 74 CG ASP A 155 -14.328 4.206 -1.494 1.00 0.00 C ATOM 75 OD1 ASP A 155 -14.217 4.419 -0.269 1.00 0.00 O ATOM 76 OD2 ASP A 155 -15.320 3.605 -1.964 1.00 0.00 O ATOM 0 H ASP A 155 -11.881 5.030 -0.419 1.00 0.00 H new ATOM 0 HA ASP A 155 -12.031 2.957 -2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -13.129 5.798 -2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -13.585 4.593 -3.466 1.00 0.00 H new ATOM 81 N ASP A 156 -10.016 5.382 -2.952 1.00 0.00 N ATOM 82 CA ASP A 156 -8.946 5.853 -3.834 1.00 0.00 C ATOM 83 C ASP A 156 -7.913 4.764 -4.020 1.00 0.00 C ATOM 84 O ASP A 156 -7.327 4.610 -5.087 1.00 0.00 O ATOM 85 CB ASP A 156 -8.270 7.092 -3.233 1.00 0.00 C ATOM 86 CG ASP A 156 -7.043 7.554 -4.011 1.00 0.00 C ATOM 87 OD1 ASP A 156 -7.189 8.250 -5.033 1.00 0.00 O ATOM 88 OD2 ASP A 156 -5.908 7.243 -3.594 1.00 0.00 O ATOM 0 H ASP A 156 -10.003 5.804 -2.024 1.00 0.00 H new ATOM 0 HA ASP A 156 -9.381 6.112 -4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -8.993 7.907 -3.193 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -7.978 6.874 -2.206 1.00 0.00 H new ATOM 93 N ILE A 157 -7.723 3.999 -2.985 1.00 0.00 N ATOM 94 CA ILE A 157 -6.712 2.969 -2.960 1.00 0.00 C ATOM 95 C ILE A 157 -7.117 1.771 -3.815 1.00 0.00 C ATOM 96 O ILE A 157 -6.541 1.552 -4.893 1.00 0.00 O ATOM 97 CB ILE A 157 -6.388 2.518 -1.506 1.00 0.00 C ATOM 98 CG1 ILE A 157 -5.913 3.712 -0.648 1.00 0.00 C ATOM 99 CG2 ILE A 157 -5.346 1.393 -1.484 1.00 0.00 C ATOM 100 CD1 ILE A 157 -4.650 4.399 -1.149 1.00 0.00 C ATOM 0 H ILE A 157 -8.267 4.069 -2.125 1.00 0.00 H new ATOM 0 HA ILE A 157 -5.806 3.401 -3.386 1.00 0.00 H new ATOM 0 HB ILE A 157 -7.310 2.129 -1.074 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -6.715 4.448 -0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -5.740 3.363 0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -5.145 1.104 -0.453 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -5.728 0.533 -2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -4.424 1.742 -1.950 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -4.396 5.223 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -3.829 3.682 -1.169 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -4.820 4.784 -2.154 1.00 0.00 H new ATOM 112 N ASP A 158 -8.093 1.007 -3.360 1.00 0.00 N ATOM 113 CA ASP A 158 -8.482 -0.185 -4.089 1.00 0.00 C ATOM 114 C ASP A 158 -9.976 -0.447 -3.991 1.00 0.00 C ATOM 115 O ASP A 158 -10.520 -0.611 -2.894 1.00 0.00 O ATOM 116 CB ASP A 158 -7.706 -1.408 -3.578 1.00 0.00 C ATOM 117 CG ASP A 158 -7.905 -2.644 -4.440 1.00 0.00 C ATOM 118 OD1 ASP A 158 -8.989 -3.265 -4.386 1.00 0.00 O ATOM 119 OD2 ASP A 158 -6.956 -3.027 -5.172 1.00 0.00 O ATOM 0 H ASP A 158 -8.622 1.185 -2.506 1.00 0.00 H new ATOM 0 HA ASP A 158 -8.238 -0.014 -5.137 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -6.644 -1.167 -3.539 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -8.020 -1.630 -2.558 1.00 0.00 H new ATOM 124 N LEU A 159 -10.630 -0.417 -5.124 1.00 0.00 N ATOM 125 CA LEU A 159 -12.030 -0.822 -5.257 1.00 0.00 C ATOM 126 C LEU A 159 -12.114 -2.087 -6.100 1.00 0.00 C ATOM 127 O LEU A 159 -13.201 -2.546 -6.472 1.00 0.00 O ATOM 128 CB LEU A 159 -12.870 0.281 -5.913 1.00 0.00 C ATOM 129 CG LEU A 159 -13.074 1.560 -5.111 1.00 0.00 C ATOM 130 CD1 LEU A 159 -13.885 2.564 -5.918 1.00 0.00 C ATOM 131 CD2 LEU A 159 -13.777 1.250 -3.804 1.00 0.00 C ATOM 0 H LEU A 159 -10.210 -0.108 -6.001 1.00 0.00 H new ATOM 0 HA LEU A 159 -12.427 -1.007 -4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -12.402 0.546 -6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -13.851 -0.133 -6.147 1.00 0.00 H new ATOM 0 HG LEU A 159 -12.099 1.995 -4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -14.024 3.473 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -13.355 2.803 -6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -14.858 2.136 -6.159 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -13.918 2.171 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -14.748 0.800 -4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -13.172 0.556 -3.221 1.00 0.00 H new ATOM 143 N PHE A 160 -10.970 -2.664 -6.364 1.00 0.00 N ATOM 144 CA PHE A 160 -10.865 -3.802 -7.251 1.00 0.00 C ATOM 145 C PHE A 160 -11.200 -5.073 -6.501 1.00 0.00 C ATOM 146 O PHE A 160 -11.946 -5.927 -7.002 1.00 0.00 O ATOM 147 CB PHE A 160 -9.463 -3.872 -7.856 1.00 0.00 C ATOM 148 CG PHE A 160 -9.084 -2.638 -8.636 1.00 0.00 C ATOM 149 CD1 PHE A 160 -8.488 -1.553 -8.004 1.00 0.00 C ATOM 150 CD2 PHE A 160 -9.331 -2.560 -9.994 1.00 0.00 C ATOM 151 CE1 PHE A 160 -8.148 -0.421 -8.711 1.00 0.00 C ATOM 152 CE2 PHE A 160 -8.991 -1.429 -10.708 1.00 0.00 C ATOM 153 CZ PHE A 160 -8.400 -0.356 -10.066 1.00 0.00 C ATOM 0 H PHE A 160 -10.080 -2.359 -5.970 1.00 0.00 H new ATOM 0 HA PHE A 160 -11.579 -3.689 -8.067 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -8.738 -4.024 -7.057 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -9.401 -4.740 -8.512 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -8.289 -1.598 -6.944 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -9.795 -3.393 -10.501 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -7.685 0.414 -8.206 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -9.187 -1.382 -11.769 1.00 0.00 H new ATOM 0 HZ PHE A 160 -8.136 0.530 -10.624 1.00 0.00 H new ATOM 237 N GLU A 167 -10.371 -11.837 -4.332 1.00 0.00 N ATOM 238 CA GLU A 167 -9.135 -11.294 -4.844 1.00 0.00 C ATOM 239 C GLU A 167 -7.930 -11.735 -3.969 1.00 0.00 C ATOM 240 O GLU A 167 -6.841 -11.147 -4.038 1.00 0.00 O ATOM 241 CB GLU A 167 -9.194 -9.795 -4.891 1.00 0.00 C ATOM 242 CG GLU A 167 -8.189 -9.208 -5.869 1.00 0.00 C ATOM 243 CD GLU A 167 -8.623 -9.324 -7.306 1.00 0.00 C ATOM 244 OE1 GLU A 167 -8.713 -10.440 -7.822 1.00 0.00 O ATOM 245 OE2 GLU A 167 -8.830 -8.289 -7.958 1.00 0.00 O ATOM 0 HA GLU A 167 -8.999 -11.680 -5.854 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.199 -9.482 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -9.005 -9.395 -3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -8.029 -8.157 -5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.232 -9.713 -5.743 1.00 0.00 H new ATOM 252 N ASP A 168 -8.128 -12.768 -3.158 1.00 0.00 N ATOM 253 CA ASP A 168 -7.041 -13.345 -2.308 1.00 0.00 C ATOM 254 C ASP A 168 -5.842 -13.692 -3.170 1.00 0.00 C ATOM 255 O ASP A 168 -4.690 -13.565 -2.744 1.00 0.00 O ATOM 256 CB ASP A 168 -7.497 -14.598 -1.569 1.00 0.00 C ATOM 257 CG ASP A 168 -6.424 -15.143 -0.642 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.371 -14.706 0.531 1.00 0.00 O ATOM 259 OD2 ASP A 168 -5.615 -16.011 -1.060 1.00 0.00 O ATOM 0 H ASP A 168 -9.027 -13.239 -3.056 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.774 -12.590 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.392 -14.370 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -7.772 -15.365 -2.293 1.00 0.00 H new ATOM 264 N LYS A 169 -6.144 -14.102 -4.398 1.00 0.00 N ATOM 265 CA LYS A 169 -5.160 -14.329 -5.448 1.00 0.00 C ATOM 266 C LYS A 169 -4.148 -13.181 -5.518 1.00 0.00 C ATOM 267 O LYS A 169 -2.954 -13.402 -5.440 1.00 0.00 O ATOM 268 CB LYS A 169 -5.867 -14.470 -6.810 1.00 0.00 C ATOM 269 CG LYS A 169 -7.030 -13.497 -6.969 1.00 0.00 C ATOM 270 CD LYS A 169 -7.275 -13.037 -8.383 1.00 0.00 C ATOM 271 CE LYS A 169 -6.093 -12.275 -8.951 1.00 0.00 C ATOM 272 NZ LYS A 169 -6.426 -11.619 -10.225 1.00 0.00 N ATOM 0 H LYS A 169 -7.101 -14.289 -4.696 1.00 0.00 H new ATOM 0 HA LYS A 169 -4.625 -15.249 -5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.145 -14.302 -7.609 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -6.234 -15.490 -6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -7.937 -13.971 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -6.844 -12.624 -6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -7.485 -13.901 -9.013 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.161 -12.402 -8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -5.764 -11.525 -8.231 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.258 -12.959 -9.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -6.031 -10.657 -10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -6.024 -12.166 -11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.459 -11.570 -10.330 1.00 0.00 H new ATOM 286 N GLU A 170 -4.630 -11.950 -5.585 1.00 0.00 N ATOM 287 CA GLU A 170 -3.752 -10.836 -5.691 1.00 0.00 C ATOM 288 C GLU A 170 -3.256 -10.356 -4.386 1.00 0.00 C ATOM 289 O GLU A 170 -2.236 -9.717 -4.342 1.00 0.00 O ATOM 290 CB GLU A 170 -4.225 -9.732 -6.614 1.00 0.00 C ATOM 291 CG GLU A 170 -3.559 -9.835 -7.970 1.00 0.00 C ATOM 292 CD GLU A 170 -4.093 -8.889 -8.997 1.00 0.00 C ATOM 293 OE1 GLU A 170 -3.585 -7.756 -9.092 1.00 0.00 O ATOM 294 OE2 GLU A 170 -4.987 -9.283 -9.772 1.00 0.00 O ATOM 0 H GLU A 170 -5.623 -11.716 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.878 -11.235 -6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -5.307 -9.790 -6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -4.004 -8.762 -6.169 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.490 -9.656 -7.850 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -3.672 -10.854 -8.340 1.00 0.00 H new ATOM 301 N ALA A 171 -3.955 -10.679 -3.317 1.00 0.00 N ATOM 302 CA ALA A 171 -3.432 -10.396 -1.996 1.00 0.00 C ATOM 303 C ALA A 171 -2.087 -11.113 -1.878 1.00 0.00 C ATOM 304 O ALA A 171 -1.107 -10.540 -1.450 1.00 0.00 O ATOM 305 CB ALA A 171 -4.396 -10.872 -0.920 1.00 0.00 C ATOM 0 H ALA A 171 -4.870 -11.129 -3.334 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.306 -9.322 -1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -3.982 -10.649 0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.352 -10.361 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.546 -11.947 -1.015 1.00 0.00 H new ATOM 311 N ALA A 172 -2.065 -12.347 -2.368 1.00 0.00 N ATOM 312 CA ALA A 172 -0.881 -13.166 -2.431 1.00 0.00 C ATOM 313 C ALA A 172 0.081 -12.660 -3.501 1.00 0.00 C ATOM 314 O ALA A 172 1.227 -12.380 -3.199 1.00 0.00 O ATOM 315 CB ALA A 172 -1.257 -14.613 -2.711 1.00 0.00 C ATOM 0 H ALA A 172 -2.895 -12.808 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.379 -13.107 -1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -0.354 -15.221 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -1.903 -14.982 -1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -1.784 -14.674 -3.663 1.00 0.00 H new ATOM 321 N GLN A 173 -0.401 -12.529 -4.749 1.00 0.00 N ATOM 322 CA GLN A 173 0.429 -12.106 -5.883 1.00 0.00 C ATOM 323 C GLN A 173 1.116 -10.778 -5.659 1.00 0.00 C ATOM 324 O GLN A 173 2.331 -10.703 -5.729 1.00 0.00 O ATOM 325 CB GLN A 173 -0.364 -12.043 -7.173 1.00 0.00 C ATOM 326 CG GLN A 173 -0.844 -13.378 -7.685 1.00 0.00 C ATOM 327 CD GLN A 173 -1.537 -13.254 -9.015 1.00 0.00 C ATOM 328 OE1 GLN A 173 -2.754 -13.058 -9.087 1.00 0.00 O ATOM 329 NE2 GLN A 173 -0.778 -13.345 -10.077 1.00 0.00 N ATOM 0 H GLN A 173 -1.373 -12.713 -4.996 1.00 0.00 H new ATOM 0 HA GLN A 173 1.199 -12.873 -5.968 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.228 -11.396 -7.021 1.00 0.00 H new ATOM 0 HB3 GLN A 173 0.253 -11.576 -7.940 1.00 0.00 H new ATOM 0 HG2 GLN A 173 0.004 -14.056 -7.780 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.527 -13.820 -6.960 1.00 0.00 H new ATOM 0 HE21 GLN A 173 0.224 -13.508 -9.975 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -1.188 -13.253 -11.006 1.00 0.00 H new ATOM 338 N LEU A 174 0.342 -9.740 -5.381 1.00 0.00 N ATOM 339 CA LEU A 174 0.890 -8.398 -5.170 1.00 0.00 C ATOM 340 C LEU A 174 1.910 -8.432 -4.067 1.00 0.00 C ATOM 341 O LEU A 174 3.015 -7.903 -4.211 1.00 0.00 O ATOM 342 CB LEU A 174 -0.227 -7.437 -4.820 1.00 0.00 C ATOM 343 CG LEU A 174 -1.306 -7.294 -5.886 1.00 0.00 C ATOM 344 CD1 LEU A 174 -2.490 -6.518 -5.341 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.756 -6.609 -7.124 1.00 0.00 C ATOM 0 H LEU A 174 -0.673 -9.796 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 174 1.373 -8.059 -6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.694 -7.768 -3.893 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.205 -6.455 -4.627 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.640 -8.293 -6.166 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -3.252 -6.425 -6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.907 -7.046 -4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.163 -5.525 -5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -1.545 -6.518 -7.871 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -0.392 -5.617 -6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.064 -7.200 -7.533 1.00 0.00 H new ATOM 357 N ARG A 175 1.538 -9.095 -2.994 1.00 0.00 N ATOM 358 CA ARG A 175 2.417 -9.317 -1.855 1.00 0.00 C ATOM 359 C ARG A 175 3.740 -9.999 -2.275 1.00 0.00 C ATOM 360 O ARG A 175 4.826 -9.416 -2.113 1.00 0.00 O ATOM 361 CB ARG A 175 1.704 -10.178 -0.804 1.00 0.00 C ATOM 362 CG ARG A 175 2.614 -10.727 0.270 1.00 0.00 C ATOM 363 CD ARG A 175 1.930 -11.795 1.084 1.00 0.00 C ATOM 364 NE ARG A 175 2.901 -12.496 1.919 1.00 0.00 N ATOM 365 CZ ARG A 175 3.157 -13.807 1.861 1.00 0.00 C ATOM 366 NH1 ARG A 175 2.363 -14.621 1.160 1.00 0.00 N ATOM 367 NH2 ARG A 175 4.184 -14.305 2.537 1.00 0.00 N ATOM 0 H ARG A 175 0.609 -9.501 -2.882 1.00 0.00 H new ATOM 0 HA ARG A 175 2.661 -8.343 -1.432 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.923 -9.582 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.211 -11.010 -1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.513 -11.138 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.933 -9.917 0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 175 1.159 -11.346 1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 175 1.431 -12.503 0.422 1.00 0.00 H new ATOM 0 HE ARG A 175 3.424 -11.943 2.598 1.00 0.00 H new ATOM 0 HH11 ARG A 175 1.555 -14.243 0.665 1.00 0.00 H new ATOM 0 HH12 ARG A 175 2.564 -15.620 1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 175 4.773 -13.689 3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 175 4.385 -15.304 2.497 1.00 0.00 H new ATOM 381 N GLU A 176 3.639 -11.203 -2.844 1.00 0.00 N ATOM 382 CA GLU A 176 4.812 -11.996 -3.150 1.00 0.00 C ATOM 383 C GLU A 176 5.671 -11.368 -4.221 1.00 0.00 C ATOM 384 O GLU A 176 6.875 -11.358 -4.102 1.00 0.00 O ATOM 385 CB GLU A 176 4.486 -13.446 -3.522 1.00 0.00 C ATOM 386 CG GLU A 176 3.685 -13.630 -4.794 1.00 0.00 C ATOM 387 CD GLU A 176 3.761 -15.032 -5.294 1.00 0.00 C ATOM 388 OE1 GLU A 176 4.734 -15.365 -6.011 1.00 0.00 O ATOM 389 OE2 GLU A 176 2.890 -15.849 -4.975 1.00 0.00 O ATOM 0 H GLU A 176 2.754 -11.642 -3.098 1.00 0.00 H new ATOM 0 HA GLU A 176 5.381 -12.017 -2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 176 5.422 -13.996 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.935 -13.899 -2.698 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.644 -13.365 -4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 176 4.057 -12.950 -5.560 1.00 0.00 H new ATOM 396 N GLU A 177 5.053 -10.827 -5.243 1.00 0.00 N ATOM 397 CA GLU A 177 5.787 -10.238 -6.345 1.00 0.00 C ATOM 398 C GLU A 177 6.564 -9.006 -5.913 1.00 0.00 C ATOM 399 O GLU A 177 7.636 -8.724 -6.448 1.00 0.00 O ATOM 400 CB GLU A 177 4.886 -9.958 -7.541 1.00 0.00 C ATOM 401 CG GLU A 177 4.271 -11.218 -8.139 1.00 0.00 C ATOM 402 CD GLU A 177 3.511 -10.973 -9.418 1.00 0.00 C ATOM 403 OE1 GLU A 177 3.608 -9.869 -9.986 1.00 0.00 O ATOM 404 OE2 GLU A 177 2.847 -11.911 -9.912 1.00 0.00 O ATOM 0 H GLU A 177 4.038 -10.781 -5.338 1.00 0.00 H new ATOM 0 HA GLU A 177 6.522 -10.975 -6.670 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.088 -9.282 -7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.463 -9.443 -8.309 1.00 0.00 H new ATOM 0 HG2 GLU A 177 5.063 -11.943 -8.330 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.599 -11.666 -7.407 1.00 0.00 H new ATOM 411 N ARG A 178 6.050 -8.292 -4.934 1.00 0.00 N ATOM 412 CA ARG A 178 6.761 -7.149 -4.402 1.00 0.00 C ATOM 413 C ARG A 178 7.953 -7.592 -3.567 1.00 0.00 C ATOM 414 O ARG A 178 9.072 -7.116 -3.777 1.00 0.00 O ATOM 415 CB ARG A 178 5.843 -6.220 -3.611 1.00 0.00 C ATOM 416 CG ARG A 178 4.922 -5.382 -4.484 1.00 0.00 C ATOM 417 CD ARG A 178 3.976 -4.548 -3.647 1.00 0.00 C ATOM 418 NE ARG A 178 3.248 -3.561 -4.452 1.00 0.00 N ATOM 419 CZ ARG A 178 2.362 -2.676 -3.974 1.00 0.00 C ATOM 420 NH1 ARG A 178 2.014 -2.696 -2.689 1.00 0.00 N ATOM 421 NH2 ARG A 178 1.841 -1.772 -4.792 1.00 0.00 N ATOM 0 H ARG A 178 5.150 -8.481 -4.493 1.00 0.00 H new ATOM 0 HA ARG A 178 7.136 -6.576 -5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.238 -6.817 -2.928 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.453 -5.555 -2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.518 -4.729 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.349 -6.035 -5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 178 3.263 -5.203 -3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 178 4.539 -4.035 -2.868 1.00 0.00 H new ATOM 0 HE ARG A 178 3.431 -3.547 -5.455 1.00 0.00 H new ATOM 0 HH11 ARG A 178 2.422 -3.388 -2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 178 1.339 -2.019 -2.333 1.00 0.00 H new ATOM 0 HH21 ARG A 178 2.115 -1.755 -5.774 1.00 0.00 H new ATOM 0 HH22 ARG A 178 1.166 -1.094 -4.439 1.00 0.00 H new ATOM 435 N LEU A 179 7.732 -8.545 -2.664 1.00 0.00 N ATOM 436 CA LEU A 179 8.815 -9.028 -1.805 1.00 0.00 C ATOM 437 C LEU A 179 9.852 -9.820 -2.602 1.00 0.00 C ATOM 438 O LEU A 179 11.014 -9.850 -2.248 1.00 0.00 O ATOM 439 CB LEU A 179 8.281 -9.812 -0.565 1.00 0.00 C ATOM 440 CG LEU A 179 7.443 -11.091 -0.803 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.300 -12.297 -1.204 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.596 -11.415 0.412 1.00 0.00 C ATOM 0 H LEU A 179 6.829 -8.993 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 179 9.327 -8.152 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.140 -10.088 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.676 -9.125 0.026 1.00 0.00 H new ATOM 0 HG LEU A 179 6.785 -10.880 -1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.658 -13.165 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.834 -12.073 -2.127 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.018 -12.512 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.016 -12.318 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.243 -11.575 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.919 -10.585 0.615 1.00 0.00 H new ATOM 454 N ARG A 180 9.407 -10.436 -3.694 1.00 0.00 N ATOM 455 CA ARG A 180 10.266 -11.221 -4.583 1.00 0.00 C ATOM 456 C ARG A 180 11.344 -10.311 -5.151 1.00 0.00 C ATOM 457 O ARG A 180 12.543 -10.592 -5.059 1.00 0.00 O ATOM 458 CB ARG A 180 9.433 -11.767 -5.750 1.00 0.00 C ATOM 459 CG ARG A 180 10.099 -12.874 -6.540 1.00 0.00 C ATOM 460 CD ARG A 180 10.036 -14.192 -5.787 1.00 0.00 C ATOM 461 NE ARG A 180 8.643 -14.638 -5.573 1.00 0.00 N ATOM 462 CZ ARG A 180 8.262 -15.575 -4.677 1.00 0.00 C ATOM 463 NH1 ARG A 180 9.173 -16.212 -3.947 1.00 0.00 N ATOM 464 NH2 ARG A 180 6.979 -15.902 -4.544 1.00 0.00 N ATOM 0 H ARG A 180 8.432 -10.405 -3.991 1.00 0.00 H new ATOM 0 HA ARG A 180 10.711 -12.045 -4.025 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.485 -12.137 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.200 -10.946 -6.427 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.610 -12.980 -7.508 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.139 -12.612 -6.735 1.00 0.00 H new ATOM 0 HD2 ARG A 180 10.580 -14.955 -6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.535 -14.084 -4.824 1.00 0.00 H new ATOM 0 HE ARG A 180 7.916 -14.207 -6.144 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.163 -15.994 -4.063 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.882 -16.919 -3.272 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.274 -15.444 -5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.701 -16.611 -3.865 1.00 0.00 H new ATOM 478 N GLN A 181 10.888 -9.194 -5.690 1.00 0.00 N ATOM 479 CA GLN A 181 11.744 -8.204 -6.301 1.00 0.00 C ATOM 480 C GLN A 181 12.607 -7.526 -5.263 1.00 0.00 C ATOM 481 O GLN A 181 13.761 -7.205 -5.516 1.00 0.00 O ATOM 482 CB GLN A 181 10.904 -7.184 -7.054 1.00 0.00 C ATOM 483 CG GLN A 181 10.194 -7.762 -8.263 1.00 0.00 C ATOM 484 CD GLN A 181 9.235 -6.786 -8.893 1.00 0.00 C ATOM 485 OE1 GLN A 181 9.598 -6.005 -9.768 1.00 0.00 O ATOM 486 NE2 GLN A 181 8.006 -6.834 -8.475 1.00 0.00 N ATOM 0 H GLN A 181 9.898 -8.950 -5.714 1.00 0.00 H new ATOM 0 HA GLN A 181 12.405 -8.704 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 181 10.163 -6.762 -6.375 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.545 -6.364 -7.376 1.00 0.00 H new ATOM 0 HG2 GLN A 181 10.934 -8.067 -9.003 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.651 -8.659 -7.966 1.00 0.00 H new ATOM 0 HE21 GLN A 181 7.741 -7.496 -7.746 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.306 -6.209 -8.876 1.00 0.00 H new ATOM 495 N TYR A 182 12.052 -7.327 -4.097 1.00 0.00 N ATOM 496 CA TYR A 182 12.778 -6.724 -3.013 1.00 0.00 C ATOM 497 C TYR A 182 13.898 -7.649 -2.532 1.00 0.00 C ATOM 498 O TYR A 182 15.047 -7.241 -2.450 1.00 0.00 O ATOM 499 CB TYR A 182 11.831 -6.362 -1.856 1.00 0.00 C ATOM 500 CG TYR A 182 12.528 -5.728 -0.671 1.00 0.00 C ATOM 501 CD1 TYR A 182 13.172 -4.502 -0.792 1.00 0.00 C ATOM 502 CD2 TYR A 182 12.540 -6.354 0.567 1.00 0.00 C ATOM 503 CE1 TYR A 182 13.811 -3.924 0.284 1.00 0.00 C ATOM 504 CE2 TYR A 182 13.175 -5.781 1.646 1.00 0.00 C ATOM 505 CZ TYR A 182 13.811 -4.568 1.499 1.00 0.00 C ATOM 506 OH TYR A 182 14.454 -3.994 2.581 1.00 0.00 O ATOM 0 H TYR A 182 11.089 -7.577 -3.873 1.00 0.00 H new ATOM 0 HA TYR A 182 13.232 -5.803 -3.378 1.00 0.00 H new ATOM 0 HB2 TYR A 182 11.067 -5.678 -2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 182 11.317 -7.264 -1.524 1.00 0.00 H new ATOM 0 HD1 TYR A 182 13.172 -3.994 -1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 182 12.043 -7.306 0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 182 14.308 -2.972 0.174 1.00 0.00 H new ATOM 0 HE2 TYR A 182 13.174 -6.280 2.604 1.00 0.00 H new ATOM 0 HH TYR A 182 14.359 -4.576 3.364 1.00 0.00 H new ATOM 516 N ALA A 183 13.567 -8.892 -2.273 1.00 0.00 N ATOM 517 CA ALA A 183 14.527 -9.823 -1.739 1.00 0.00 C ATOM 518 C ALA A 183 15.580 -10.225 -2.763 1.00 0.00 C ATOM 519 O ALA A 183 16.765 -9.928 -2.583 1.00 0.00 O ATOM 520 CB ALA A 183 13.828 -11.056 -1.179 1.00 0.00 C ATOM 0 H ALA A 183 12.636 -9.281 -2.425 1.00 0.00 H new ATOM 0 HA ALA A 183 15.047 -9.312 -0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 183 14.572 -11.746 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 183 13.146 -10.758 -0.382 1.00 0.00 H new ATOM 0 HB3 ALA A 183 13.265 -11.547 -1.973 1.00 0.00 H new