USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.8) USER MOD Single : A 158 SER OG : rot -42:sc= 0.0019 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.379 2.509 -6.629 1.00 0.00 N ATOM 2 CA PHE A 155 -2.720 1.165 -7.165 1.00 0.00 C ATOM 3 C PHE A 155 -3.178 0.229 -6.053 1.00 0.00 C ATOM 4 O PHE A 155 -2.578 0.182 -4.979 1.00 0.00 O ATOM 5 CB PHE A 155 -1.486 0.592 -7.866 1.00 0.00 C ATOM 6 CG PHE A 155 -1.191 1.240 -9.188 1.00 0.00 C ATOM 7 CD1 PHE A 155 -0.384 2.364 -9.258 1.00 0.00 C ATOM 8 CD2 PHE A 155 -1.722 0.727 -10.361 1.00 0.00 C ATOM 9 CE1 PHE A 155 -0.110 2.963 -10.473 1.00 0.00 C ATOM 10 CE2 PHE A 155 -1.452 1.322 -11.578 1.00 0.00 C ATOM 11 CZ PHE A 155 -0.645 2.442 -11.635 1.00 0.00 C ATOM 0 HA PHE A 155 -3.543 1.260 -7.873 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -0.621 0.708 -7.213 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -1.629 -0.478 -8.019 1.00 0.00 H new ATOM 0 HD1 PHE A 155 0.036 2.777 -8.353 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -2.354 -0.148 -10.323 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.522 3.838 -10.514 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -1.872 0.912 -12.485 1.00 0.00 H new ATOM 0 HZ PHE A 155 -0.433 2.909 -12.586 1.00 0.00 H new ATOM 23 N LEU A 156 -4.247 -0.517 -6.318 1.00 0.00 N ATOM 24 CA LEU A 156 -4.790 -1.452 -5.339 1.00 0.00 C ATOM 25 C LEU A 156 -5.104 -0.740 -4.021 1.00 0.00 C ATOM 26 O LEU A 156 -6.193 -0.191 -3.852 1.00 0.00 O ATOM 27 CB LEU A 156 -3.807 -2.604 -5.108 1.00 0.00 C ATOM 28 CG LEU A 156 -3.759 -3.650 -6.222 1.00 0.00 C ATOM 29 CD1 LEU A 156 -2.332 -4.128 -6.444 1.00 0.00 C ATOM 30 CD2 LEU A 156 -4.670 -4.823 -5.891 1.00 0.00 C ATOM 0 H LEU A 156 -4.754 -0.492 -7.203 1.00 0.00 H new ATOM 0 HA LEU A 156 -5.722 -1.860 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -2.808 -2.188 -4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -4.068 -3.102 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 156 -4.114 -3.188 -7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -2.317 -4.872 -7.240 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -1.705 -3.282 -6.726 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -1.950 -4.573 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -4.623 -5.558 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -4.345 -5.284 -4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -5.695 -4.468 -5.783 1.00 0.00 H new ATOM 42 N GLN A 157 -4.148 -0.747 -3.093 1.00 0.00 N ATOM 43 CA GLN A 157 -4.329 -0.096 -1.798 1.00 0.00 C ATOM 44 C GLN A 157 -5.617 -0.559 -1.116 1.00 0.00 C ATOM 45 O GLN A 157 -6.161 0.137 -0.258 1.00 0.00 O ATOM 46 CB GLN A 157 -4.347 1.424 -1.971 1.00 0.00 C ATOM 47 CG GLN A 157 -3.385 1.932 -3.034 1.00 0.00 C ATOM 48 CD GLN A 157 -3.045 3.399 -2.860 1.00 0.00 C ATOM 49 OE1 GLN A 157 -2.426 3.792 -1.871 1.00 0.00 O ATOM 50 NE2 GLN A 157 -3.451 4.219 -3.823 1.00 0.00 N ATOM 0 H GLN A 157 -3.241 -1.197 -3.215 1.00 0.00 H new ATOM 0 HA GLN A 157 -3.490 -0.378 -1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -5.358 1.739 -2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -4.101 1.892 -1.018 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -2.468 1.344 -3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -3.825 1.779 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -3.961 3.850 -4.625 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -3.252 5.217 -3.760 1.00 0.00 H new ATOM 59 N SER A 158 -6.096 -1.740 -1.504 1.00 0.00 N ATOM 60 CA SER A 158 -7.318 -2.316 -0.939 1.00 0.00 C ATOM 61 C SER A 158 -8.580 -1.681 -1.522 1.00 0.00 C ATOM 62 O SER A 158 -9.687 -2.181 -1.321 1.00 0.00 O ATOM 63 CB SER A 158 -7.324 -2.186 0.587 1.00 0.00 C ATOM 64 OG SER A 158 -8.136 -3.187 1.179 1.00 0.00 O ATOM 0 H SER A 158 -5.652 -2.322 -2.214 1.00 0.00 H new ATOM 0 HA SER A 158 -7.324 -3.372 -1.210 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.305 -2.267 0.967 1.00 0.00 H new ATOM 0 HB3 SER A 158 -7.692 -1.200 0.870 1.00 0.00 H new ATOM 0 HG SER A 158 -8.964 -3.283 0.664 1.00 0.00 H new ATOM 70 N ASP A 159 -8.405 -0.591 -2.247 1.00 0.00 N ATOM 71 CA ASP A 159 -9.513 0.115 -2.872 1.00 0.00 C ATOM 72 C ASP A 159 -8.965 1.120 -3.870 1.00 0.00 C ATOM 73 O ASP A 159 -9.511 1.310 -4.957 1.00 0.00 O ATOM 74 CB ASP A 159 -10.363 0.827 -1.815 1.00 0.00 C ATOM 75 CG ASP A 159 -11.847 0.730 -2.105 1.00 0.00 C ATOM 76 OD1 ASP A 159 -12.266 1.153 -3.204 1.00 0.00 O ATOM 77 OD2 ASP A 159 -12.591 0.232 -1.235 1.00 0.00 O ATOM 0 H ASP A 159 -7.493 -0.169 -2.420 1.00 0.00 H new ATOM 0 HA ASP A 159 -10.149 -0.603 -3.390 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -10.158 0.394 -0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -10.073 1.877 -1.766 1.00 0.00 H new ATOM 82 N VAL A 160 -7.859 1.746 -3.480 1.00 0.00 N ATOM 83 CA VAL A 160 -7.174 2.734 -4.308 1.00 0.00 C ATOM 84 C VAL A 160 -7.795 4.123 -4.156 1.00 0.00 C ATOM 85 O VAL A 160 -7.089 5.087 -3.884 1.00 0.00 O ATOM 86 CB VAL A 160 -7.128 2.308 -5.805 1.00 0.00 C ATOM 87 CG1 VAL A 160 -8.080 3.127 -6.672 1.00 0.00 C ATOM 88 CG2 VAL A 160 -5.706 2.409 -6.338 1.00 0.00 C ATOM 0 H VAL A 160 -7.411 1.582 -2.578 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.146 2.785 -3.950 1.00 0.00 H new ATOM 0 HB VAL A 160 -7.460 1.271 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -8.010 2.791 -7.707 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -9.102 2.995 -6.316 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -7.809 4.181 -6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -5.688 2.108 -7.386 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -5.357 3.438 -6.250 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -5.054 1.753 -5.761 1.00 0.00 H new ATOM 98 N PHE A 161 -9.112 4.218 -4.325 1.00 0.00 N ATOM 99 CA PHE A 161 -9.805 5.498 -4.198 1.00 0.00 C ATOM 100 C PHE A 161 -9.799 5.963 -2.746 1.00 0.00 C ATOM 101 O PHE A 161 -9.672 7.152 -2.455 1.00 0.00 O ATOM 102 CB PHE A 161 -11.247 5.375 -4.700 1.00 0.00 C ATOM 103 CG PHE A 161 -11.765 6.611 -5.386 1.00 0.00 C ATOM 104 CD1 PHE A 161 -11.223 7.858 -5.112 1.00 0.00 C ATOM 105 CD2 PHE A 161 -12.799 6.522 -6.305 1.00 0.00 C ATOM 106 CE1 PHE A 161 -11.702 8.992 -5.742 1.00 0.00 C ATOM 107 CE2 PHE A 161 -13.281 7.653 -6.938 1.00 0.00 C ATOM 108 CZ PHE A 161 -12.731 8.889 -6.656 1.00 0.00 C ATOM 0 H PHE A 161 -9.718 3.429 -4.549 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.281 6.235 -4.806 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -11.309 4.535 -5.392 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -11.896 5.142 -3.856 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -10.417 7.944 -4.398 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -13.233 5.559 -6.529 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -11.271 9.957 -5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -14.087 7.570 -7.652 1.00 0.00 H new ATOM 0 HZ PHE A 161 -13.106 9.773 -7.150 1.00 0.00 H new ATOM 118 N PHE A 162 -9.940 5.006 -1.843 1.00 0.00 N ATOM 119 CA PHE A 162 -9.949 5.279 -0.412 1.00 0.00 C ATOM 120 C PHE A 162 -8.554 5.630 0.093 1.00 0.00 C ATOM 121 O PHE A 162 -8.307 6.737 0.572 1.00 0.00 O ATOM 122 CB PHE A 162 -10.452 4.052 0.322 1.00 0.00 C ATOM 123 CG PHE A 162 -11.922 4.088 0.633 1.00 0.00 C ATOM 124 CD1 PHE A 162 -12.506 5.234 1.151 1.00 0.00 C ATOM 125 CD2 PHE A 162 -12.719 2.978 0.406 1.00 0.00 C ATOM 126 CE1 PHE A 162 -13.858 5.270 1.439 1.00 0.00 C ATOM 127 CE2 PHE A 162 -14.071 3.008 0.692 1.00 0.00 C ATOM 128 CZ PHE A 162 -14.641 4.155 1.208 1.00 0.00 C ATOM 0 H PHE A 162 -10.051 4.020 -2.079 1.00 0.00 H new ATOM 0 HA PHE A 162 -10.604 6.131 -0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -10.240 3.168 -0.280 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -9.896 3.945 1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -11.898 6.108 1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -12.279 2.079 0.001 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -14.301 6.168 1.844 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -14.681 2.135 0.512 1.00 0.00 H new ATOM 0 HZ PHE A 162 -15.697 4.181 1.431 1.00 0.00 H new ATOM 138 N LEU A 163 -7.648 4.663 -0.028 1.00 0.00 N ATOM 139 CA LEU A 163 -6.261 4.826 0.398 1.00 0.00 C ATOM 140 C LEU A 163 -5.542 5.863 -0.455 1.00 0.00 C ATOM 141 O LEU A 163 -4.358 6.142 -0.262 1.00 0.00 O ATOM 142 CB LEU A 163 -5.541 3.493 0.266 1.00 0.00 C ATOM 143 CG LEU A 163 -4.251 3.335 1.086 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.321 4.130 2.385 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.985 1.864 1.382 1.00 0.00 C ATOM 0 H LEU A 163 -7.854 3.746 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.256 5.165 1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -6.231 2.701 0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.300 3.336 -0.785 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.427 3.730 0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.394 3.998 2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.460 5.187 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.159 3.774 2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.068 1.770 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -4.819 1.451 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -3.878 1.318 0.445 1.00 0.00 H new ATOM 157 N PHE A 164 -6.271 6.409 -1.407 1.00 0.00 N ATOM 158 CA PHE A 164 -5.746 7.398 -2.328 1.00 0.00 C ATOM 159 C PHE A 164 -5.449 8.719 -1.615 1.00 0.00 C ATOM 160 O PHE A 164 -4.753 9.578 -2.156 1.00 0.00 O ATOM 161 CB PHE A 164 -6.773 7.600 -3.448 1.00 0.00 C ATOM 162 CG PHE A 164 -7.093 9.038 -3.759 1.00 0.00 C ATOM 163 CD1 PHE A 164 -8.107 9.697 -3.083 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.379 9.727 -4.726 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.403 11.017 -3.366 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.670 11.046 -5.013 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.683 11.693 -4.333 1.00 0.00 C ATOM 0 H PHE A 164 -7.252 6.178 -1.565 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.803 7.046 -2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.401 7.121 -4.354 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.695 7.088 -3.173 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.672 9.173 -2.326 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.586 9.227 -5.261 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -9.196 11.520 -2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.106 11.571 -5.769 1.00 0.00 H new ATOM 0 HZ PHE A 164 -7.912 12.725 -4.556 1.00 0.00 H new ATOM 177 N LEU A 165 -5.957 8.870 -0.396 1.00 0.00 N ATOM 178 CA LEU A 165 -5.713 10.080 0.379 1.00 0.00 C ATOM 179 C LEU A 165 -4.233 10.197 0.702 1.00 0.00 C ATOM 180 O LEU A 165 -3.658 11.285 0.694 1.00 0.00 O ATOM 181 CB LEU A 165 -6.508 10.052 1.683 1.00 0.00 C ATOM 182 CG LEU A 165 -7.288 11.331 1.994 1.00 0.00 C ATOM 183 CD1 LEU A 165 -6.370 12.542 1.945 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.446 11.497 1.021 1.00 0.00 C ATOM 0 H LEU A 165 -6.536 8.174 0.074 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.031 10.937 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.208 9.218 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.821 9.855 2.506 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.694 11.251 3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -6.943 13.442 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.575 12.426 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.934 12.628 0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.991 12.412 1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.060 11.556 0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -9.118 10.643 1.106 1.00 0.00 H new ATOM 196 N LEU A 166 -3.634 9.053 1.002 1.00 0.00 N ATOM 197 CA LEU A 166 -2.227 8.987 1.353 1.00 0.00 C ATOM 198 C LEU A 166 -1.723 7.549 1.198 1.00 0.00 C ATOM 199 O LEU A 166 -1.922 6.717 2.083 1.00 0.00 O ATOM 200 CB LEU A 166 -2.049 9.491 2.791 1.00 0.00 C ATOM 201 CG LEU A 166 -0.886 8.879 3.582 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.145 9.953 4.363 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.391 7.792 4.520 1.00 0.00 C ATOM 0 H LEU A 166 -4.109 8.150 1.008 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.640 9.620 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.912 10.572 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.973 9.302 3.338 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.191 8.428 2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.676 9.499 4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.251 10.697 3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.831 10.434 5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.552 7.370 5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.108 8.220 5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.875 7.007 3.940 1.00 0.00 H new ATOM 215 N PRO A 167 -1.083 7.228 0.057 1.00 0.00 N ATOM 216 CA PRO A 167 -0.577 5.877 -0.210 1.00 0.00 C ATOM 217 C PRO A 167 0.461 5.416 0.812 1.00 0.00 C ATOM 218 O PRO A 167 1.534 6.007 0.932 1.00 0.00 O ATOM 219 CB PRO A 167 0.057 5.983 -1.598 1.00 0.00 C ATOM 220 CG PRO A 167 0.275 7.441 -1.820 1.00 0.00 C ATOM 221 CD PRO A 167 -0.817 8.143 -1.066 1.00 0.00 C ATOM 0 HA PRO A 167 -1.378 5.141 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.997 5.433 -1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.596 5.562 -2.362 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.257 7.748 -1.460 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.234 7.684 -2.882 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.500 9.127 -0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.703 8.293 -1.684 1.00 0.00 H new ATOM 229 N PRO A 168 0.150 4.346 1.562 1.00 0.00 N ATOM 230 CA PRO A 168 1.045 3.793 2.575 1.00 0.00 C ATOM 231 C PRO A 168 2.031 2.783 1.995 1.00 0.00 C ATOM 232 O PRO A 168 1.748 1.588 1.941 1.00 0.00 O ATOM 233 CB PRO A 168 0.070 3.093 3.514 1.00 0.00 C ATOM 234 CG PRO A 168 -0.994 2.582 2.603 1.00 0.00 C ATOM 235 CD PRO A 168 -1.110 3.583 1.483 1.00 0.00 C ATOM 0 HA PRO A 168 1.667 4.555 3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.552 2.283 4.060 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.335 3.781 4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.735 1.596 2.218 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.942 2.479 3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.220 3.091 0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.978 4.229 1.612 1.00 0.00 H new ATOM 243 N ILE A 169 3.189 3.270 1.567 1.00 0.00 N ATOM 244 CA ILE A 169 4.217 2.407 0.996 1.00 0.00 C ATOM 245 C ILE A 169 4.885 1.573 2.085 1.00 0.00 C ATOM 246 O ILE A 169 5.155 0.388 1.903 1.00 0.00 O ATOM 247 CB ILE A 169 5.287 3.235 0.252 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.005 2.370 -0.785 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.285 3.849 1.227 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.078 1.774 -1.823 1.00 0.00 C ATOM 0 H ILE A 169 3.440 4.258 1.604 1.00 0.00 H new ATOM 0 HA ILE A 169 3.730 1.742 0.283 1.00 0.00 H new ATOM 0 HB ILE A 169 4.783 4.051 -0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.761 2.973 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.530 1.564 -0.273 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.026 4.426 0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.759 4.504 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.784 3.056 1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.656 1.173 -2.525 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.337 1.144 -1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.572 2.575 -2.362 1.00 0.00 H new ATOM 262 N ILE A 170 5.137 2.219 3.214 1.00 0.00 N ATOM 263 CA ILE A 170 5.770 1.580 4.362 1.00 0.00 C ATOM 264 C ILE A 170 4.812 0.603 5.034 1.00 0.00 C ATOM 265 O ILE A 170 5.205 -0.496 5.425 1.00 0.00 O ATOM 266 CB ILE A 170 6.238 2.619 5.402 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.815 3.854 4.707 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.266 2.002 6.340 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.885 5.047 4.722 1.00 0.00 C ATOM 0 H ILE A 170 4.909 3.202 3.362 1.00 0.00 H new ATOM 0 HA ILE A 170 6.640 1.041 3.987 1.00 0.00 H new ATOM 0 HB ILE A 170 5.376 2.932 5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.752 4.128 5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.052 3.602 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.587 2.747 7.068 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.821 1.154 6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.127 1.663 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.360 5.885 4.212 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.956 4.791 4.212 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.668 5.326 5.753 1.00 0.00 H new ATOM 281 N LEU A 171 3.547 0.995 5.145 1.00 0.00 N ATOM 282 CA LEU A 171 2.543 0.128 5.744 1.00 0.00 C ATOM 283 C LEU A 171 2.341 -1.078 4.842 1.00 0.00 C ATOM 284 O LEU A 171 2.426 -2.225 5.278 1.00 0.00 O ATOM 285 CB LEU A 171 1.225 0.879 5.940 1.00 0.00 C ATOM 286 CG LEU A 171 0.510 0.598 7.263 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.686 1.522 7.430 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.076 -0.858 7.334 1.00 0.00 C ATOM 0 H LEU A 171 3.196 1.900 4.831 1.00 0.00 H new ATOM 0 HA LEU A 171 2.884 -0.200 6.726 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.420 1.949 5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.554 0.624 5.120 1.00 0.00 H new ATOM 0 HG LEU A 171 1.207 0.789 8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.182 1.308 8.377 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.349 2.558 7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.386 1.363 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.431 -1.041 8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.604 -1.075 6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.952 -1.503 7.261 1.00 0.00 H new ATOM 300 N ASP A 172 2.112 -0.799 3.566 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -1.847 2.574 1.00 0.00 C ATOM 302 C ASP A 172 3.286 -2.502 2.266 1.00 0.00 C ATOM 303 O ASP A 172 3.347 -3.515 1.568 1.00 0.00 O ATOM 304 CB ASP A 172 1.327 -1.280 1.292 1.00 0.00 C ATOM 305 CG ASP A 172 -0.116 -0.858 1.484 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.762 -1.363 2.426 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.602 -0.024 0.690 1.00 0.00 O ATOM 0 H ASP A 172 2.041 0.148 3.194 1.00 0.00 H new ATOM 0 HA ASP A 172 1.264 -2.599 2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.913 -0.423 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.382 -2.030 0.503 1.00 0.00 H new ATOM 312 N ALA A 173 4.368 -1.919 2.795 1.00 0.00 N ATOM 313 CA ALA A 173 5.703 -2.455 2.578 1.00 0.00 C ATOM 314 C ALA A 173 5.907 -3.709 3.418 1.00 0.00 C ATOM 315 O ALA A 173 6.069 -4.810 2.890 1.00 0.00 O ATOM 316 CB ALA A 173 6.766 -1.424 2.924 1.00 0.00 C ATOM 0 H ALA A 173 4.339 -1.079 3.373 1.00 0.00 H new ATOM 0 HA ALA A 173 5.799 -2.709 1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.755 -1.850 2.753 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.637 -0.543 2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.670 -1.140 3.972 1.00 0.00 H new ATOM 322 N GLY A 174 5.884 -3.526 4.736 1.00 0.00 N ATOM 323 CA GLY A 174 6.054 -4.639 5.653 1.00 0.00 C ATOM 324 C GLY A 174 4.893 -4.770 6.627 1.00 0.00 C ATOM 325 O GLY A 174 4.745 -5.799 7.287 1.00 0.00 O ATOM 0 H GLY A 174 5.750 -2.621 5.187 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.153 -5.563 5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.981 -4.508 6.212 1.00 0.00 H new ATOM 329 N TYR A 175 4.066 -3.724 6.718 1.00 0.00 N ATOM 330 CA TYR A 175 2.906 -3.717 7.614 1.00 0.00 C ATOM 331 C TYR A 175 3.304 -3.457 9.070 1.00 0.00 C ATOM 332 O TYR A 175 2.443 -3.213 9.917 1.00 0.00 O ATOM 333 CB TYR A 175 2.146 -5.042 7.516 1.00 0.00 C ATOM 334 CG TYR A 175 0.699 -4.950 7.949 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.168 -4.040 7.357 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.200 -5.776 8.950 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.491 -3.955 7.751 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.121 -5.696 9.348 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.961 -4.784 8.745 1.00 0.00 C ATOM 340 OH TYR A 175 -3.278 -4.702 9.140 1.00 0.00 O ATOM 0 H TYR A 175 4.180 -2.866 6.178 1.00 0.00 H new ATOM 0 HA TYR A 175 2.259 -2.900 7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.185 -5.397 6.486 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.652 -5.787 8.130 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.197 -3.389 6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.855 -6.492 9.424 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.152 -3.242 7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.493 -6.344 10.127 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.448 -5.356 9.850 1.00 0.00 H new ATOM 350 N PHE A 176 4.600 -3.503 9.360 1.00 0.00 N ATOM 351 CA PHE A 176 5.087 -3.264 10.717 1.00 0.00 C ATOM 352 C PHE A 176 6.330 -2.374 10.710 1.00 0.00 C ATOM 353 O PHE A 176 6.990 -2.210 11.737 1.00 0.00 O ATOM 354 CB PHE A 176 5.402 -4.591 11.408 1.00 0.00 C ATOM 355 CG PHE A 176 6.350 -5.460 10.632 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.720 -5.335 10.800 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.873 -6.400 9.734 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.595 -6.132 10.087 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.743 -7.201 9.019 1.00 0.00 C ATOM 360 CZ PHE A 176 8.106 -7.067 9.196 1.00 0.00 C ATOM 0 H PHE A 176 5.331 -3.703 8.677 1.00 0.00 H new ATOM 0 HA PHE A 176 4.301 -2.749 11.269 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.829 -4.388 12.390 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.472 -5.136 11.571 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.108 -4.606 11.496 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.808 -6.508 9.591 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.660 -6.024 10.226 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.357 -7.931 8.323 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.788 -7.692 8.639 1.00 0.00 H new ATOM 370 N LEU A 177 6.648 -1.806 9.550 1.00 0.00 N ATOM 371 CA LEU A 177 7.811 -0.940 9.410 1.00 0.00 C ATOM 372 C LEU A 177 7.475 0.531 9.680 1.00 0.00 C ATOM 373 O LEU A 177 8.282 1.250 10.269 1.00 0.00 O ATOM 374 CB LEU A 177 8.409 -1.086 8.010 1.00 0.00 C ATOM 375 CG LEU A 177 8.873 -2.498 7.648 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.519 -2.511 6.272 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.838 -3.026 8.697 1.00 0.00 C ATOM 0 H LEU A 177 6.113 -1.932 8.691 1.00 0.00 H new ATOM 0 HA LEU A 177 8.539 -1.254 10.158 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.667 -0.765 7.279 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.257 -0.407 7.921 1.00 0.00 H new ATOM 0 HG LEU A 177 8.001 -3.152 7.623 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.843 -3.524 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.797 -2.175 5.528 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.381 -1.844 6.268 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.158 -4.031 8.424 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.708 -2.371 8.754 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.341 -3.054 9.667 1.00 0.00 H new ATOM 389 N PRO A 178 6.290 1.014 9.249 1.00 0.00 N ATOM 390 CA PRO A 178 5.891 2.412 9.451 1.00 0.00 C ATOM 391 C PRO A 178 6.214 2.933 10.852 1.00 0.00 C ATOM 392 O PRO A 178 7.192 3.658 11.034 1.00 0.00 O ATOM 393 CB PRO A 178 4.382 2.376 9.204 1.00 0.00 C ATOM 394 CG PRO A 178 4.209 1.297 8.197 1.00 0.00 C ATOM 395 CD PRO A 178 5.248 0.255 8.523 1.00 0.00 C ATOM 0 HA PRO A 178 6.430 3.092 8.791 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.833 2.159 10.120 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.015 3.332 8.831 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.205 0.875 8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.345 1.681 7.186 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.834 -0.545 9.137 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.646 -0.209 7.621 1.00 0.00 H new ATOM 403 N LEU A 179 5.397 2.573 11.839 1.00 0.00 N ATOM 404 CA LEU A 179 5.617 3.025 13.208 1.00 0.00 C ATOM 405 C LEU A 179 5.725 4.546 13.255 1.00 0.00 C ATOM 406 O LEU A 179 6.669 5.100 13.817 1.00 0.00 O ATOM 407 CB LEU A 179 6.882 2.385 13.784 1.00 0.00 C ATOM 408 CG LEU A 179 6.656 1.073 14.540 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.796 0.101 14.278 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.511 1.337 16.031 1.00 0.00 C ATOM 0 H LEU A 179 4.581 1.973 11.716 1.00 0.00 H new ATOM 0 HA LEU A 179 4.765 2.718 13.815 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.582 2.201 12.969 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.357 3.098 14.458 1.00 0.00 H new ATOM 0 HG LEU A 179 5.732 0.622 14.178 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.617 -0.825 14.824 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.854 -0.112 13.211 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.735 0.543 14.611 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.351 0.394 16.554 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.418 1.811 16.407 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.660 1.996 16.203 1.00 0.00 H new ATOM 422 N ARG A 180 4.749 5.213 12.645 1.00 0.00 N ATOM 423 CA ARG A 180 4.724 6.671 12.599 1.00 0.00 C ATOM 424 C ARG A 180 5.921 7.206 11.818 1.00 0.00 C ATOM 425 O ARG A 180 6.616 8.118 12.272 1.00 0.00 O ATOM 426 CB ARG A 180 4.716 7.255 14.013 1.00 0.00 C ATOM 427 CG ARG A 180 3.404 7.040 14.753 1.00 0.00 C ATOM 428 CD ARG A 180 3.589 6.157 15.976 1.00 0.00 C ATOM 429 NE ARG A 180 3.269 4.760 15.695 1.00 0.00 N ATOM 430 CZ ARG A 180 3.156 3.822 16.633 1.00 0.00 C ATOM 431 NH1 ARG A 180 3.341 4.127 17.911 1.00 0.00 N ATOM 432 NH2 ARG A 180 2.859 2.576 16.292 1.00 0.00 N ATOM 0 H ARG A 180 3.963 4.765 12.174 1.00 0.00 H new ATOM 0 HA ARG A 180 3.810 6.977 12.090 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.526 6.805 14.588 1.00 0.00 H new ATOM 0 HB3 ARG A 180 4.921 8.324 13.957 1.00 0.00 H new ATOM 0 HG2 ARG A 180 2.996 8.004 15.058 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.677 6.584 14.081 1.00 0.00 H new ATOM 0 HD2 ARG A 180 4.620 6.230 16.324 1.00 0.00 H new ATOM 0 HD3 ARG A 180 2.954 6.519 16.784 1.00 0.00 H new ATOM 0 HE ARG A 180 3.124 4.487 14.723 1.00 0.00 H new ATOM 0 HH11 ARG A 180 3.571 5.084 18.179 1.00 0.00 H new ATOM 0 HH12 ARG A 180 3.253 3.405 18.626 1.00 0.00 H new ATOM 0 HH21 ARG A 180 2.717 2.336 15.311 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.772 1.857 17.011 1.00 0.00 H new HETATM 446 N HSL A 181 6.150 6.596 10.599 1.00 0.00 N HETATM 447 CA HSL A 181 7.245 6.982 9.733 1.00 0.00 C HETATM 448 C HSL A 181 6.759 7.507 8.389 1.00 0.00 C HETATM 449 O HSL A 181 5.809 8.225 8.183 1.00 0.00 O HETATM 450 CB HSL A 181 8.159 5.833 9.342 1.00 0.00 C HETATM 451 CG HSL A 181 8.589 6.228 7.938 1.00 0.00 C HETATM 452 OD HSL A 181 7.565 7.040 7.422 1.00 0.00 O HETATM 0 HG3 HSL A 181 9.537 6.765 7.959 1.00 0.00 H new HETATM 0 HG2 HSL A 181 8.736 5.346 7.315 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.009 5.741 10.018 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.638 4.876 9.354 1.00 0.00 H new HETATM 0 HA HSL A 181 7.767 7.729 10.331 1.00 0.00 H new TER 459 HSL A 181