USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 204 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 143 ASN : amide:sc= -0.724 K(o=-0.72,f=-0.053) USER MOD Single : A 145 TYR OH : rot 180:sc= 0 USER MOD Single : A 149 TYR OH : rot 180:sc= 0 USER MOD Single : A 150 TYR OH : rot 180:sc= 0 USER MOD Single : A 153 ASN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 154 MET CE :methyl -179:sc= -2.41! (180deg=-2.42!) USER MOD Single : A 155 TYR OH : rot 180:sc= 0 USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 159 ASN : amide:sc= -0.776 K(o=-0.78,f=0) USER MOD Single : A 160 GLN : amide:sc= 0.593 K(o=0.59,f=-0.1) USER MOD Single : A 162 TYR OH : rot 165:sc= -1.16 USER MOD Single : A 163 TYR OH : rot 30:sc= 0.115 USER MOD Single : A 167 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 -13.577 7.903 -4.312 1.00 0.00 N ATOM 2 CA GLY A 142 -14.390 6.888 -3.601 1.00 0.00 C ATOM 3 C GLY A 142 -14.374 5.554 -4.316 1.00 0.00 C ATOM 4 O GLY A 142 -14.712 5.471 -5.497 1.00 0.00 O ATOM 0 HA2 GLY A 142 -14.009 6.762 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 142 -15.417 7.241 -3.514 1.00 0.00 H new ATOM 10 N ASN A 143 -13.980 4.509 -3.604 1.00 0.00 N ATOM 11 CA ASN A 143 -13.887 3.173 -4.179 1.00 0.00 C ATOM 12 C ASN A 143 -13.897 2.132 -3.072 1.00 0.00 C ATOM 13 O ASN A 143 -13.842 2.480 -1.895 1.00 0.00 O ATOM 14 CB ASN A 143 -12.619 3.030 -5.035 1.00 0.00 C ATOM 15 CG ASN A 143 -11.341 3.306 -4.262 1.00 0.00 C ATOM 16 OD1 ASN A 143 -10.896 4.449 -4.156 1.00 0.00 O ATOM 17 ND2 ASN A 143 -10.722 2.263 -3.734 1.00 0.00 N ATOM 0 H ASN A 143 -13.717 4.560 -2.620 1.00 0.00 H new ATOM 0 HA ASN A 143 -14.750 3.015 -4.826 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -12.577 2.021 -5.445 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -12.680 3.715 -5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -9.850 2.393 -3.221 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -11.117 1.328 -3.840 1.00 0.00 H new ATOM 24 N ASP A 144 -13.986 0.868 -3.445 1.00 0.00 N ATOM 25 CA ASP A 144 -14.001 -0.214 -2.470 1.00 0.00 C ATOM 26 C ASP A 144 -12.966 -1.271 -2.832 1.00 0.00 C ATOM 27 O ASP A 144 -12.793 -1.606 -4.005 1.00 0.00 O ATOM 28 CB ASP A 144 -15.402 -0.833 -2.409 1.00 0.00 C ATOM 29 CG ASP A 144 -15.498 -2.015 -1.465 1.00 0.00 C ATOM 30 OD1 ASP A 144 -15.744 -1.803 -0.263 1.00 0.00 O ATOM 31 OD2 ASP A 144 -15.351 -3.166 -1.930 1.00 0.00 O ATOM 0 H ASP A 144 -14.049 0.563 -4.416 1.00 0.00 H new ATOM 0 HA ASP A 144 -13.747 0.188 -1.489 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -16.115 -0.070 -2.097 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -15.694 -1.152 -3.410 1.00 0.00 H new ATOM 36 N TYR A 145 -12.264 -1.778 -1.827 1.00 0.00 N ATOM 37 CA TYR A 145 -11.207 -2.756 -2.046 1.00 0.00 C ATOM 38 C TYR A 145 -11.208 -3.845 -0.979 1.00 0.00 C ATOM 39 O TYR A 145 -11.979 -4.801 -1.053 1.00 0.00 O ATOM 40 CB TYR A 145 -9.847 -2.067 -2.062 1.00 0.00 C ATOM 41 CG TYR A 145 -9.275 -1.842 -3.437 1.00 0.00 C ATOM 42 CD1 TYR A 145 -8.787 -2.901 -4.188 1.00 0.00 C ATOM 43 CD2 TYR A 145 -9.192 -0.566 -3.965 1.00 0.00 C ATOM 44 CE1 TYR A 145 -8.233 -2.692 -5.436 1.00 0.00 C ATOM 45 CE2 TYR A 145 -8.647 -0.347 -5.214 1.00 0.00 C ATOM 46 CZ TYR A 145 -8.164 -1.411 -5.944 1.00 0.00 C ATOM 47 OH TYR A 145 -7.606 -1.193 -7.185 1.00 0.00 O ATOM 0 H TYR A 145 -12.408 -1.527 -0.849 1.00 0.00 H new ATOM 0 HA TYR A 145 -11.397 -3.226 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -9.936 -1.105 -1.558 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -9.144 -2.666 -1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -8.841 -3.904 -3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -9.559 0.272 -3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -7.856 -3.526 -6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -8.599 0.654 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 145 -7.636 -0.236 -7.394 1.00 0.00 H new ATOM 57 N GLU A 146 -10.348 -3.681 0.020 1.00 0.00 N ATOM 58 CA GLU A 146 -10.129 -4.709 1.026 1.00 0.00 C ATOM 59 C GLU A 146 -10.805 -4.304 2.330 1.00 0.00 C ATOM 60 O GLU A 146 -11.943 -4.684 2.601 1.00 0.00 O ATOM 61 CB GLU A 146 -8.626 -4.906 1.257 1.00 0.00 C ATOM 62 CG GLU A 146 -7.777 -4.802 -0.007 1.00 0.00 C ATOM 63 CD GLU A 146 -7.944 -5.977 -0.949 1.00 0.00 C ATOM 64 OE1 GLU A 146 -9.005 -6.089 -1.599 1.00 0.00 O ATOM 65 OE2 GLU A 146 -7.004 -6.790 -1.057 1.00 0.00 O ATOM 0 H GLU A 146 -9.788 -2.839 0.153 1.00 0.00 H new ATOM 0 HA GLU A 146 -10.558 -5.648 0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -8.280 -4.162 1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -8.465 -5.885 1.709 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -8.037 -3.884 -0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -6.728 -4.720 0.276 1.00 0.00 H new ATOM 72 N ASP A 147 -10.095 -3.514 3.129 1.00 0.00 N ATOM 73 CA ASP A 147 -10.666 -2.930 4.337 1.00 0.00 C ATOM 74 C ASP A 147 -11.238 -1.562 4.004 1.00 0.00 C ATOM 75 O ASP A 147 -12.136 -1.062 4.676 1.00 0.00 O ATOM 76 CB ASP A 147 -9.609 -2.800 5.443 1.00 0.00 C ATOM 77 CG ASP A 147 -9.187 -4.136 6.031 1.00 0.00 C ATOM 78 OD1 ASP A 147 -8.446 -4.884 5.358 1.00 0.00 O ATOM 79 OD2 ASP A 147 -9.582 -4.436 7.178 1.00 0.00 O ATOM 0 H ASP A 147 -9.121 -3.263 2.961 1.00 0.00 H new ATOM 0 HA ASP A 147 -11.456 -3.586 4.704 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -8.731 -2.295 5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -10.002 -2.168 6.239 1.00 0.00 H new ATOM 84 N ARG A 148 -10.707 -0.973 2.945 1.00 0.00 N ATOM 85 CA ARG A 148 -11.165 0.313 2.456 1.00 0.00 C ATOM 86 C ARG A 148 -10.764 0.466 0.995 1.00 0.00 C ATOM 87 O ARG A 148 -11.558 0.206 0.096 1.00 0.00 O ATOM 88 CB ARG A 148 -10.583 1.454 3.299 1.00 0.00 C ATOM 89 CG ARG A 148 -10.813 2.829 2.697 1.00 0.00 C ATOM 90 CD ARG A 148 -10.062 3.911 3.455 1.00 0.00 C ATOM 91 NE ARG A 148 -9.823 5.085 2.616 1.00 0.00 N ATOM 92 CZ ARG A 148 -8.867 5.987 2.840 1.00 0.00 C ATOM 93 NH1 ARG A 148 -8.125 5.929 3.936 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.660 6.954 1.958 1.00 0.00 N ATOM 0 H ARG A 148 -9.944 -1.376 2.400 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.251 0.361 2.538 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -11.027 1.423 4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -9.512 1.294 3.422 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -10.494 2.827 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -11.879 3.055 2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -10.633 4.202 4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -9.110 3.515 3.809 1.00 0.00 H new ATOM 0 HE ARG A 148 -10.428 5.223 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -8.282 5.188 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -7.397 6.625 4.096 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -9.230 7.005 1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -7.930 7.647 2.123 1.00 0.00 H new ATOM 108 N TYR A 149 -9.512 0.856 0.767 1.00 0.00 N ATOM 109 CA TYR A 149 -8.974 0.977 -0.583 1.00 0.00 C ATOM 110 C TYR A 149 -7.802 0.019 -0.737 1.00 0.00 C ATOM 111 O TYR A 149 -7.723 -0.988 -0.036 1.00 0.00 O ATOM 112 CB TYR A 149 -8.480 2.399 -0.882 1.00 0.00 C ATOM 113 CG TYR A 149 -9.506 3.504 -0.778 1.00 0.00 C ATOM 114 CD1 TYR A 149 -10.866 3.245 -0.762 1.00 0.00 C ATOM 115 CD2 TYR A 149 -9.090 4.823 -0.708 1.00 0.00 C ATOM 116 CE1 TYR A 149 -11.785 4.273 -0.683 1.00 0.00 C ATOM 117 CE2 TYR A 149 -9.996 5.856 -0.633 1.00 0.00 C ATOM 118 CZ TYR A 149 -11.344 5.577 -0.619 1.00 0.00 C ATOM 119 OH TYR A 149 -12.254 6.602 -0.544 1.00 0.00 O ATOM 0 H TYR A 149 -8.849 1.094 1.505 1.00 0.00 H new ATOM 0 HA TYR A 149 -9.776 0.740 -1.282 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -7.662 2.627 -0.198 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -8.066 2.412 -1.890 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -11.214 2.224 -0.812 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -8.033 5.045 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -12.843 4.056 -0.671 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -9.652 6.879 -0.585 1.00 0.00 H new ATOM 0 HH TYR A 149 -11.779 7.459 -0.504 1.00 0.00 H new ATOM 129 N TYR A 150 -6.885 0.350 -1.636 1.00 0.00 N ATOM 130 CA TYR A 150 -5.669 -0.437 -1.841 1.00 0.00 C ATOM 131 C TYR A 150 -4.672 -0.201 -0.702 1.00 0.00 C ATOM 132 O TYR A 150 -3.457 -0.221 -0.894 1.00 0.00 O ATOM 133 CB TYR A 150 -5.033 -0.072 -3.191 1.00 0.00 C ATOM 134 CG TYR A 150 -4.540 1.367 -3.329 1.00 0.00 C ATOM 135 CD1 TYR A 150 -4.806 2.357 -2.371 1.00 0.00 C ATOM 136 CD2 TYR A 150 -3.802 1.734 -4.446 1.00 0.00 C ATOM 137 CE1 TYR A 150 -4.343 3.648 -2.534 1.00 0.00 C ATOM 138 CE2 TYR A 150 -3.337 3.024 -4.610 1.00 0.00 C ATOM 139 CZ TYR A 150 -3.612 3.977 -3.654 1.00 0.00 C ATOM 140 OH TYR A 150 -3.149 5.263 -3.814 1.00 0.00 O ATOM 0 H TYR A 150 -6.959 1.167 -2.243 1.00 0.00 H new ATOM 0 HA TYR A 150 -5.935 -1.494 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -4.192 -0.742 -3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -5.763 -0.263 -3.978 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.382 2.106 -1.493 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -3.587 0.995 -5.203 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -4.554 4.397 -1.785 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -2.760 3.285 -5.485 1.00 0.00 H new ATOM 0 HH TYR A 150 -2.651 5.329 -4.655 1.00 0.00 H new ATOM 150 N ARG A 151 -5.204 -0.024 0.492 1.00 0.00 N ATOM 151 CA ARG A 151 -4.421 0.414 1.633 1.00 0.00 C ATOM 152 C ARG A 151 -3.626 -0.747 2.209 1.00 0.00 C ATOM 153 O ARG A 151 -2.688 -0.556 2.981 1.00 0.00 O ATOM 154 CB ARG A 151 -5.354 1.004 2.692 1.00 0.00 C ATOM 155 CG ARG A 151 -6.441 1.907 2.117 1.00 0.00 C ATOM 156 CD ARG A 151 -5.879 3.196 1.532 1.00 0.00 C ATOM 157 NE ARG A 151 -5.303 4.038 2.578 1.00 0.00 N ATOM 158 CZ ARG A 151 -4.882 5.289 2.407 1.00 0.00 C ATOM 159 NH1 ARG A 151 -4.933 5.867 1.220 1.00 0.00 N ATOM 160 NH2 ARG A 151 -4.414 5.969 3.441 1.00 0.00 N ATOM 0 H ARG A 151 -6.191 -0.179 0.699 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.715 1.180 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -5.824 0.190 3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -4.762 1.574 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -6.985 1.367 1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -7.159 2.150 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -5.117 2.961 0.789 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -6.670 3.741 1.016 1.00 0.00 H new ATOM 0 HE ARG A 151 -5.217 3.636 3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -5.299 5.354 0.418 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -4.606 6.827 1.106 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -4.377 5.534 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -4.090 6.928 3.316 1.00 0.00 H new ATOM 174 N GLU A 152 -4.013 -1.952 1.820 1.00 0.00 N ATOM 175 CA GLU A 152 -3.300 -3.157 2.216 1.00 0.00 C ATOM 176 C GLU A 152 -2.125 -3.383 1.266 1.00 0.00 C ATOM 177 O GLU A 152 -1.256 -4.227 1.499 1.00 0.00 O ATOM 178 CB GLU A 152 -4.253 -4.356 2.177 1.00 0.00 C ATOM 179 CG GLU A 152 -3.723 -5.585 2.890 1.00 0.00 C ATOM 180 CD GLU A 152 -3.460 -5.324 4.355 1.00 0.00 C ATOM 181 OE1 GLU A 152 -4.434 -5.190 5.120 1.00 0.00 O ATOM 182 OE2 GLU A 152 -2.278 -5.251 4.752 1.00 0.00 O ATOM 0 H GLU A 152 -4.824 -2.122 1.225 1.00 0.00 H new ATOM 0 HA GLU A 152 -2.921 -3.044 3.232 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -5.203 -4.068 2.628 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -4.458 -4.611 1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -4.441 -6.399 2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -2.801 -5.913 2.410 1.00 0.00 H new ATOM 189 N ASN A 153 -2.103 -2.592 0.202 1.00 0.00 N ATOM 190 CA ASN A 153 -1.107 -2.735 -0.848 1.00 0.00 C ATOM 191 C ASN A 153 -0.139 -1.564 -0.787 1.00 0.00 C ATOM 192 O ASN A 153 1.075 -1.744 -0.678 1.00 0.00 O ATOM 193 CB ASN A 153 -1.785 -2.784 -2.221 1.00 0.00 C ATOM 194 CG ASN A 153 -2.970 -3.731 -2.245 1.00 0.00 C ATOM 195 OD1 ASN A 153 -4.105 -3.326 -1.990 1.00 0.00 O ATOM 196 ND2 ASN A 153 -2.720 -4.994 -2.548 1.00 0.00 N ATOM 0 H ASN A 153 -2.771 -1.838 0.044 1.00 0.00 H new ATOM 0 HA ASN A 153 -0.561 -3.666 -0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -2.117 -1.783 -2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -1.059 -3.096 -2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 153 -3.482 -5.672 -2.577 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -1.766 -5.290 -2.753 1.00 0.00 H new ATOM 203 N MET A 154 -0.700 -0.364 -0.849 1.00 0.00 N ATOM 204 CA MET A 154 0.065 0.864 -0.706 1.00 0.00 C ATOM 205 C MET A 154 -0.874 2.017 -0.378 1.00 0.00 C ATOM 206 O MET A 154 -1.424 2.672 -1.261 1.00 0.00 O ATOM 207 CB MET A 154 0.884 1.174 -1.967 1.00 0.00 C ATOM 208 CG MET A 154 0.077 1.198 -3.255 1.00 0.00 C ATOM 209 SD MET A 154 0.914 2.113 -4.560 1.00 0.00 S ATOM 210 CE MET A 154 1.057 3.719 -3.776 1.00 0.00 C ATOM 0 H MET A 154 -1.698 -0.216 -1.000 1.00 0.00 H new ATOM 0 HA MET A 154 0.773 0.731 0.112 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.370 2.141 -1.840 1.00 0.00 H new ATOM 0 HB3 MET A 154 1.675 0.430 -2.063 1.00 0.00 H new ATOM 0 HG2 MET A 154 -0.104 0.176 -3.588 1.00 0.00 H new ATOM 0 HG3 MET A 154 -0.897 1.649 -3.064 1.00 0.00 H new ATOM 0 HE1 MET A 154 1.541 4.416 -4.460 1.00 0.00 H new ATOM 0 HE2 MET A 154 0.064 4.090 -3.522 1.00 0.00 H new ATOM 0 HE3 MET A 154 1.654 3.629 -2.868 1.00 0.00 H new ATOM 220 N TYR A 155 -1.094 2.231 0.907 1.00 0.00 N ATOM 221 CA TYR A 155 -1.996 3.277 1.357 1.00 0.00 C ATOM 222 C TYR A 155 -1.369 4.659 1.170 1.00 0.00 C ATOM 223 O TYR A 155 -1.869 5.476 0.404 1.00 0.00 O ATOM 224 CB TYR A 155 -2.410 3.036 2.817 1.00 0.00 C ATOM 225 CG TYR A 155 -1.270 2.851 3.793 1.00 0.00 C ATOM 226 CD1 TYR A 155 -0.554 1.664 3.840 1.00 0.00 C ATOM 227 CD2 TYR A 155 -0.919 3.865 4.670 1.00 0.00 C ATOM 228 CE1 TYR A 155 0.480 1.490 4.734 1.00 0.00 C ATOM 229 CE2 TYR A 155 0.117 3.700 5.570 1.00 0.00 C ATOM 230 CZ TYR A 155 0.812 2.510 5.595 1.00 0.00 C ATOM 231 OH TYR A 155 1.845 2.338 6.483 1.00 0.00 O ATOM 0 H TYR A 155 -0.660 1.694 1.658 1.00 0.00 H new ATOM 0 HA TYR A 155 -2.897 3.245 0.744 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -3.016 3.879 3.149 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -3.046 2.151 2.855 1.00 0.00 H new ATOM 0 HD1 TYR A 155 -0.811 0.862 3.164 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -1.463 4.798 4.650 1.00 0.00 H new ATOM 0 HE1 TYR A 155 1.026 0.559 4.759 1.00 0.00 H new ATOM 0 HE2 TYR A 155 0.380 4.498 6.249 1.00 0.00 H new ATOM 0 HH TYR A 155 1.954 3.151 7.020 1.00 0.00 H new ATOM 241 N ALA A 156 -0.280 4.912 1.874 1.00 0.00 N ATOM 242 CA ALA A 156 0.474 6.143 1.712 1.00 0.00 C ATOM 243 C ALA A 156 1.946 5.807 1.542 1.00 0.00 C ATOM 244 O ALA A 156 2.797 6.681 1.376 1.00 0.00 O ATOM 245 CB ALA A 156 0.265 7.048 2.915 1.00 0.00 C ATOM 0 H ALA A 156 0.105 4.274 2.570 1.00 0.00 H new ATOM 0 HA ALA A 156 0.124 6.673 0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 156 0.835 7.967 2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 156 -0.794 7.288 3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 156 0.604 6.538 3.817 1.00 0.00 H new ATOM 251 N TYR A 157 2.224 4.515 1.593 1.00 0.00 N ATOM 252 CA TYR A 157 3.572 4.000 1.465 1.00 0.00 C ATOM 253 C TYR A 157 3.552 2.771 0.569 1.00 0.00 C ATOM 254 O TYR A 157 3.000 1.737 0.947 1.00 0.00 O ATOM 255 CB TYR A 157 4.146 3.628 2.842 1.00 0.00 C ATOM 256 CG TYR A 157 4.291 4.792 3.804 1.00 0.00 C ATOM 257 CD1 TYR A 157 3.255 5.151 4.663 1.00 0.00 C ATOM 258 CD2 TYR A 157 5.469 5.524 3.861 1.00 0.00 C ATOM 259 CE1 TYR A 157 3.394 6.205 5.546 1.00 0.00 C ATOM 260 CE2 TYR A 157 5.613 6.581 4.740 1.00 0.00 C ATOM 261 CZ TYR A 157 4.573 6.917 5.581 1.00 0.00 C ATOM 262 OH TYR A 157 4.715 7.965 6.464 1.00 0.00 O ATOM 0 H TYR A 157 1.516 3.793 1.725 1.00 0.00 H new ATOM 0 HA TYR A 157 4.205 4.771 1.026 1.00 0.00 H new ATOM 0 HB2 TYR A 157 3.502 2.876 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 157 5.124 3.167 2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 157 2.328 4.597 4.639 1.00 0.00 H new ATOM 0 HD2 TYR A 157 6.288 5.263 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 157 2.581 6.470 6.206 1.00 0.00 H new ATOM 0 HE2 TYR A 157 6.536 7.141 4.768 1.00 0.00 H new ATOM 0 HH TYR A 157 5.606 8.360 6.362 1.00 0.00 H new ATOM 272 N PRO A 158 4.112 2.875 -0.641 1.00 0.00 N ATOM 273 CA PRO A 158 4.191 1.749 -1.565 1.00 0.00 C ATOM 274 C PRO A 158 5.168 0.693 -1.069 1.00 0.00 C ATOM 275 O PRO A 158 6.379 0.927 -1.003 1.00 0.00 O ATOM 276 CB PRO A 158 4.693 2.372 -2.877 1.00 0.00 C ATOM 277 CG PRO A 158 4.572 3.848 -2.694 1.00 0.00 C ATOM 278 CD PRO A 158 4.678 4.098 -1.221 1.00 0.00 C ATOM 0 HA PRO A 158 3.232 1.242 -1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 158 5.725 2.085 -3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 158 4.098 2.032 -3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 158 5.359 4.373 -3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 158 3.621 4.212 -3.083 1.00 0.00 H new ATOM 0 HD2 PRO A 158 5.711 4.252 -0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 158 4.119 4.984 -0.920 1.00 0.00 H new ATOM 286 N ASN A 159 4.633 -0.473 -0.729 1.00 0.00 N ATOM 287 CA ASN A 159 5.424 -1.565 -0.174 1.00 0.00 C ATOM 288 C ASN A 159 6.233 -2.267 -1.261 1.00 0.00 C ATOM 289 O ASN A 159 6.465 -3.471 -1.193 1.00 0.00 O ATOM 290 CB ASN A 159 4.510 -2.585 0.520 1.00 0.00 C ATOM 291 CG ASN A 159 3.731 -2.003 1.691 1.00 0.00 C ATOM 292 OD1 ASN A 159 2.607 -2.423 1.970 1.00 0.00 O ATOM 293 ND2 ASN A 159 4.324 -1.053 2.398 1.00 0.00 N ATOM 0 H ASN A 159 3.641 -0.688 -0.830 1.00 0.00 H new ATOM 0 HA ASN A 159 6.114 -1.139 0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 159 3.807 -2.987 -0.210 1.00 0.00 H new ATOM 0 HB3 ASN A 159 5.114 -3.420 0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 159 3.849 -0.645 3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 159 5.256 -0.730 2.138 1.00 0.00 H new ATOM 300 N GLN A 160 6.666 -1.511 -2.259 1.00 0.00 N ATOM 301 CA GLN A 160 7.459 -2.061 -3.350 1.00 0.00 C ATOM 302 C GLN A 160 8.704 -1.229 -3.600 1.00 0.00 C ATOM 303 O GLN A 160 9.649 -1.691 -4.234 1.00 0.00 O ATOM 304 CB GLN A 160 6.621 -2.137 -4.621 1.00 0.00 C ATOM 305 CG GLN A 160 5.499 -3.158 -4.526 1.00 0.00 C ATOM 306 CD GLN A 160 6.010 -4.587 -4.587 1.00 0.00 C ATOM 307 OE1 GLN A 160 6.049 -5.196 -5.656 1.00 0.00 O ATOM 308 NE2 GLN A 160 6.444 -5.124 -3.454 1.00 0.00 N ATOM 0 H GLN A 160 6.481 -0.511 -2.336 1.00 0.00 H new ATOM 0 HA GLN A 160 7.773 -3.065 -3.064 1.00 0.00 H new ATOM 0 HB2 GLN A 160 6.196 -1.155 -4.830 1.00 0.00 H new ATOM 0 HB3 GLN A 160 7.267 -2.390 -5.462 1.00 0.00 H new ATOM 0 HG2 GLN A 160 4.954 -3.009 -3.594 1.00 0.00 H new ATOM 0 HG3 GLN A 160 4.791 -2.993 -5.339 1.00 0.00 H new ATOM 0 HE21 GLN A 160 6.397 -4.591 -2.586 1.00 0.00 H new ATOM 0 HE22 GLN A 160 6.825 -6.070 -3.451 1.00 0.00 H new ATOM 317 N VAL A 161 8.711 -0.008 -3.090 1.00 0.00 N ATOM 318 CA VAL A 161 9.825 0.892 -3.330 1.00 0.00 C ATOM 319 C VAL A 161 10.852 0.782 -2.212 1.00 0.00 C ATOM 320 O VAL A 161 12.055 0.817 -2.457 1.00 0.00 O ATOM 321 CB VAL A 161 9.360 2.358 -3.444 1.00 0.00 C ATOM 322 CG1 VAL A 161 10.425 3.200 -4.121 1.00 0.00 C ATOM 323 CG2 VAL A 161 8.041 2.454 -4.194 1.00 0.00 C ATOM 0 H VAL A 161 7.965 0.379 -2.512 1.00 0.00 H new ATOM 0 HA VAL A 161 10.277 0.596 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 161 9.202 2.745 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 161 10.081 4.232 -4.194 1.00 0.00 H new ATOM 0 HG12 VAL A 161 11.344 3.164 -3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.616 2.810 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 161 7.735 3.498 -4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.163 2.047 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 161 7.278 1.886 -3.662 1.00 0.00 H new ATOM 333 N TYR A 162 10.371 0.636 -0.984 1.00 0.00 N ATOM 334 CA TYR A 162 11.256 0.595 0.172 1.00 0.00 C ATOM 335 C TYR A 162 10.770 -0.388 1.232 1.00 0.00 C ATOM 336 O TYR A 162 10.902 -0.140 2.428 1.00 0.00 O ATOM 337 CB TYR A 162 11.411 1.998 0.773 1.00 0.00 C ATOM 338 CG TYR A 162 10.125 2.797 0.844 1.00 0.00 C ATOM 339 CD1 TYR A 162 9.176 2.549 1.827 1.00 0.00 C ATOM 340 CD2 TYR A 162 9.870 3.806 -0.073 1.00 0.00 C ATOM 341 CE1 TYR A 162 8.008 3.285 1.890 1.00 0.00 C ATOM 342 CE2 TYR A 162 8.709 4.547 -0.016 1.00 0.00 C ATOM 343 CZ TYR A 162 7.781 4.284 0.967 1.00 0.00 C ATOM 344 OH TYR A 162 6.624 5.024 1.031 1.00 0.00 O ATOM 0 H TYR A 162 9.379 0.545 -0.764 1.00 0.00 H new ATOM 0 HA TYR A 162 12.228 0.244 -0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 162 11.822 1.905 1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 162 12.138 2.555 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 162 9.353 1.769 2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 162 10.595 4.015 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 162 7.277 3.079 2.658 1.00 0.00 H new ATOM 0 HE2 TYR A 162 8.528 5.329 -0.738 1.00 0.00 H new ATOM 0 HH TYR A 162 6.719 5.828 0.478 1.00 0.00 H new ATOM 354 N TYR A 163 10.210 -1.509 0.799 1.00 0.00 N ATOM 355 CA TYR A 163 9.823 -2.557 1.735 1.00 0.00 C ATOM 356 C TYR A 163 11.053 -3.361 2.151 1.00 0.00 C ATOM 357 O TYR A 163 11.240 -3.669 3.328 1.00 0.00 O ATOM 358 CB TYR A 163 8.735 -3.470 1.144 1.00 0.00 C ATOM 359 CG TYR A 163 9.175 -4.326 -0.026 1.00 0.00 C ATOM 360 CD1 TYR A 163 9.626 -3.758 -1.210 1.00 0.00 C ATOM 361 CD2 TYR A 163 9.127 -5.711 0.056 1.00 0.00 C ATOM 362 CE1 TYR A 163 10.021 -4.544 -2.274 1.00 0.00 C ATOM 363 CE2 TYR A 163 9.519 -6.503 -1.003 1.00 0.00 C ATOM 364 CZ TYR A 163 9.964 -5.915 -2.166 1.00 0.00 C ATOM 365 OH TYR A 163 10.355 -6.704 -3.226 1.00 0.00 O ATOM 0 H TYR A 163 10.015 -1.716 -0.181 1.00 0.00 H new ATOM 0 HA TYR A 163 9.396 -2.086 2.620 1.00 0.00 H new ATOM 0 HB2 TYR A 163 8.365 -4.124 1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 163 7.897 -2.850 0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 163 9.669 -2.683 -1.300 1.00 0.00 H new ATOM 0 HD2 TYR A 163 8.776 -6.177 0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 163 10.373 -4.086 -3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 163 9.477 -7.579 -0.921 1.00 0.00 H new ATOM 0 HH TYR A 163 11.048 -6.240 -3.741 1.00 0.00 H new ATOM 375 N ARG A 164 11.896 -3.684 1.178 1.00 0.00 N ATOM 376 CA ARG A 164 13.173 -4.332 1.450 1.00 0.00 C ATOM 377 C ARG A 164 14.341 -3.454 0.989 1.00 0.00 C ATOM 378 O ARG A 164 15.287 -3.255 1.748 1.00 0.00 O ATOM 379 CB ARG A 164 13.256 -5.721 0.812 1.00 0.00 C ATOM 380 CG ARG A 164 12.406 -6.759 1.521 1.00 0.00 C ATOM 381 CD ARG A 164 12.649 -8.157 0.975 1.00 0.00 C ATOM 382 NE ARG A 164 12.244 -8.287 -0.422 1.00 0.00 N ATOM 383 CZ ARG A 164 11.728 -9.397 -0.948 1.00 0.00 C ATOM 384 NH1 ARG A 164 11.585 -10.489 -0.206 1.00 0.00 N ATOM 385 NH2 ARG A 164 11.353 -9.409 -2.220 1.00 0.00 N ATOM 0 H ARG A 164 11.717 -3.507 0.190 1.00 0.00 H new ATOM 0 HA ARG A 164 13.244 -4.464 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 164 12.942 -5.654 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 164 14.295 -6.051 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 164 12.627 -6.742 2.588 1.00 0.00 H new ATOM 0 HG3 ARG A 164 11.352 -6.503 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 164 13.707 -8.402 1.068 1.00 0.00 H new ATOM 0 HD3 ARG A 164 12.100 -8.880 1.578 1.00 0.00 H new ATOM 0 HE ARG A 164 12.363 -7.479 -1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 164 11.871 -10.481 0.773 1.00 0.00 H new ATOM 0 HH12 ARG A 164 11.189 -11.335 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 164 11.460 -8.571 -2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 164 10.957 -10.256 -2.627 1.00 0.00 H new ATOM 399 N PRO A 165 14.311 -2.914 -0.253 1.00 0.00 N ATOM 400 CA PRO A 165 15.305 -1.927 -0.678 1.00 0.00 C ATOM 401 C PRO A 165 15.102 -0.601 0.038 1.00 0.00 C ATOM 402 O PRO A 165 14.026 -0.332 0.572 1.00 0.00 O ATOM 403 CB PRO A 165 15.049 -1.770 -2.179 1.00 0.00 C ATOM 404 CG PRO A 165 13.629 -2.173 -2.368 1.00 0.00 C ATOM 405 CD PRO A 165 13.362 -3.234 -1.340 1.00 0.00 C ATOM 0 HA PRO A 165 16.324 -2.239 -0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 165 15.215 -0.743 -2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 165 15.720 -2.400 -2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 165 12.961 -1.323 -2.234 1.00 0.00 H new ATOM 0 HG3 PRO A 165 13.462 -2.554 -3.375 1.00 0.00 H new ATOM 0 HD2 PRO A 165 12.329 -3.204 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 165 13.534 -4.233 -1.741 1.00 0.00 H new ATOM 413 N VAL A 166 16.132 0.224 0.060 1.00 0.00 N ATOM 414 CA VAL A 166 16.044 1.495 0.757 1.00 0.00 C ATOM 415 C VAL A 166 15.799 2.645 -0.216 1.00 0.00 C ATOM 416 O VAL A 166 16.483 2.777 -1.236 1.00 0.00 O ATOM 417 CB VAL A 166 17.293 1.781 1.624 1.00 0.00 C ATOM 418 CG1 VAL A 166 17.381 0.789 2.774 1.00 0.00 C ATOM 419 CG2 VAL A 166 18.565 1.743 0.795 1.00 0.00 C ATOM 0 H VAL A 166 17.029 0.041 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 166 15.190 1.419 1.430 1.00 0.00 H new ATOM 0 HB VAL A 166 17.190 2.786 2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 166 18.265 1.005 3.374 1.00 0.00 H new ATOM 0 HG12 VAL A 166 16.491 0.874 3.397 1.00 0.00 H new ATOM 0 HG13 VAL A 166 17.450 -0.224 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 166 19.423 1.948 1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 166 18.676 0.757 0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 166 18.510 2.497 0.010 1.00 0.00 H new ATOM 429 N CYS A 167 14.797 3.449 0.104 1.00 0.00 N ATOM 430 CA CYS A 167 14.418 4.586 -0.723 1.00 0.00 C ATOM 431 C CYS A 167 15.439 5.708 -0.575 1.00 0.00 C ATOM 432 O CYS A 167 16.296 5.861 -1.472 1.00 0.00 O ATOM 433 CB CYS A 167 13.022 5.083 -0.330 1.00 0.00 C ATOM 434 SG CYS A 167 12.376 6.410 -1.376 1.00 0.00 S ATOM 435 OXT CYS A 167 15.401 6.411 0.454 1.00 0.00 O ATOM 0 H CYS A 167 14.225 3.333 0.941 1.00 0.00 H new ATOM 0 HA CYS A 167 14.396 4.270 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 167 12.329 4.242 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 167 13.052 5.433 0.702 1.00 0.00 H new ATOM 0 HG CYS A 167 11.193 6.754 -0.960 1.00 0.00 H new TER 441 CYS A 167