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= -1.68 X(o=-1.7,f=-2.1!) 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= 0.818 K(o=0.82,f=0) USER MOD Single : A 154 MET CE :methyl -149:sc= -0.421 (180deg=-0.642) 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= 1.33 K(o=1.3,f=-0.78) USER MOD Single : A 160 GLN : amide:sc= -1.04 K(o=-1,f=-0.08) USER MOD Single : A 162 TYR OH : rot 30:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 167 CYS SG : rot 8:sc= 0.526 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 -16.346 0.686 -8.049 1.00 0.00 N ATOM 2 CA GLY A 142 -15.613 1.910 -7.646 1.00 0.00 C ATOM 3 C GLY A 142 -14.209 1.599 -7.178 1.00 0.00 C ATOM 4 O GLY A 142 -13.692 0.514 -7.442 1.00 0.00 O ATOM 0 HA2 GLY A 142 -15.570 2.601 -8.488 1.00 0.00 H new ATOM 0 HA3 GLY A 142 -16.158 2.413 -6.848 1.00 0.00 H new ATOM 10 N ASN A 143 -13.582 2.547 -6.494 1.00 0.00 N ATOM 11 CA ASN A 143 -12.277 2.320 -5.892 1.00 0.00 C ATOM 12 C ASN A 143 -12.461 1.619 -4.552 1.00 0.00 C ATOM 13 O ASN A 143 -12.686 2.261 -3.524 1.00 0.00 O ATOM 14 CB ASN A 143 -11.520 3.648 -5.728 1.00 0.00 C ATOM 15 CG ASN A 143 -10.164 3.494 -5.056 1.00 0.00 C ATOM 16 OD1 ASN A 143 -9.167 3.168 -5.700 1.00 0.00 O ATOM 17 ND2 ASN A 143 -10.114 3.767 -3.763 1.00 0.00 N ATOM 0 H ASN A 143 -13.958 3.483 -6.343 1.00 0.00 H new ATOM 0 HA ASN A 143 -11.679 1.683 -6.544 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -11.381 4.101 -6.709 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -12.131 4.335 -5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -9.226 3.711 -3.264 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -10.963 4.034 -3.265 1.00 0.00 H new ATOM 24 N ASP A 144 -12.420 0.297 -4.585 1.00 0.00 N ATOM 25 CA ASP A 144 -12.663 -0.519 -3.402 1.00 0.00 C ATOM 26 C ASP A 144 -11.753 -1.733 -3.427 1.00 0.00 C ATOM 27 O ASP A 144 -11.784 -2.521 -4.373 1.00 0.00 O ATOM 28 CB ASP A 144 -14.130 -0.957 -3.352 1.00 0.00 C ATOM 29 CG ASP A 144 -14.476 -1.721 -2.089 1.00 0.00 C ATOM 30 OD1 ASP A 144 -14.691 -1.077 -1.043 1.00 0.00 O ATOM 31 OD2 ASP A 144 -14.551 -2.969 -2.139 1.00 0.00 O ATOM 0 H ASP A 144 -12.218 -0.241 -5.428 1.00 0.00 H new ATOM 0 HA ASP A 144 -12.449 0.071 -2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -14.769 -0.077 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -14.347 -1.581 -4.219 1.00 0.00 H new ATOM 36 N TYR A 145 -10.931 -1.872 -2.400 1.00 0.00 N ATOM 37 CA TYR A 145 -9.919 -2.915 -2.376 1.00 0.00 C ATOM 38 C TYR A 145 -10.209 -3.964 -1.293 1.00 0.00 C ATOM 39 O TYR A 145 -11.369 -4.305 -1.053 1.00 0.00 O ATOM 40 CB TYR A 145 -8.535 -2.281 -2.198 1.00 0.00 C ATOM 41 CG TYR A 145 -8.016 -1.583 -3.440 1.00 0.00 C ATOM 42 CD1 TYR A 145 -8.486 -0.329 -3.812 1.00 0.00 C ATOM 43 CD2 TYR A 145 -7.047 -2.182 -4.236 1.00 0.00 C ATOM 44 CE1 TYR A 145 -8.004 0.306 -4.941 1.00 0.00 C ATOM 45 CE2 TYR A 145 -6.564 -1.553 -5.366 1.00 0.00 C ATOM 46 CZ TYR A 145 -7.044 -0.311 -5.715 1.00 0.00 C ATOM 47 OH TYR A 145 -6.557 0.322 -6.838 1.00 0.00 O ATOM 0 H TYR A 145 -10.945 -1.276 -1.572 1.00 0.00 H new ATOM 0 HA TYR A 145 -9.940 -3.445 -3.328 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -8.578 -1.562 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -7.826 -3.055 -1.905 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -9.239 0.157 -3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -6.666 -3.156 -3.966 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -8.378 1.281 -5.216 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -5.812 -2.034 -5.974 1.00 0.00 H new ATOM 0 HH TYR A 145 -5.886 -0.248 -7.270 1.00 0.00 H new ATOM 57 N GLU A 146 -9.160 -4.457 -0.636 1.00 0.00 N ATOM 58 CA GLU A 146 -9.250 -5.634 0.225 1.00 0.00 C ATOM 59 C GLU A 146 -10.016 -5.358 1.521 1.00 0.00 C ATOM 60 O GLU A 146 -10.460 -6.290 2.196 1.00 0.00 O ATOM 61 CB GLU A 146 -7.838 -6.151 0.513 1.00 0.00 C ATOM 62 CG GLU A 146 -7.091 -6.545 -0.753 1.00 0.00 C ATOM 63 CD GLU A 146 -5.632 -6.870 -0.519 1.00 0.00 C ATOM 64 OE1 GLU A 146 -5.340 -7.941 0.053 1.00 0.00 O ATOM 65 OE2 GLU A 146 -4.766 -6.063 -0.927 1.00 0.00 O ATOM 0 H GLU A 146 -8.225 -4.052 -0.686 1.00 0.00 H new ATOM 0 HA GLU A 146 -9.821 -6.399 -0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -7.273 -5.381 1.039 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -7.899 -7.013 1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -7.580 -7.411 -1.199 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -7.162 -5.731 -1.475 1.00 0.00 H new ATOM 72 N ASP A 147 -10.174 -4.088 1.863 1.00 0.00 N ATOM 73 CA ASP A 147 -10.987 -3.698 3.013 1.00 0.00 C ATOM 74 C ASP A 147 -11.626 -2.343 2.763 1.00 0.00 C ATOM 75 O ASP A 147 -12.817 -2.144 3.005 1.00 0.00 O ATOM 76 CB ASP A 147 -10.143 -3.658 4.288 1.00 0.00 C ATOM 77 CG ASP A 147 -10.941 -3.205 5.494 1.00 0.00 C ATOM 78 OD1 ASP A 147 -11.705 -4.022 6.049 1.00 0.00 O ATOM 79 OD2 ASP A 147 -10.806 -2.030 5.897 1.00 0.00 O ATOM 0 H ASP A 147 -9.751 -3.307 1.362 1.00 0.00 H new ATOM 0 HA ASP A 147 -11.772 -4.442 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -9.731 -4.649 4.479 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -9.298 -2.985 4.141 1.00 0.00 H new ATOM 84 N ARG A 148 -10.827 -1.415 2.269 1.00 0.00 N ATOM 85 CA ARG A 148 -11.308 -0.096 1.906 1.00 0.00 C ATOM 86 C ARG A 148 -10.705 0.340 0.575 1.00 0.00 C ATOM 87 O ARG A 148 -11.382 0.349 -0.450 1.00 0.00 O ATOM 88 CB ARG A 148 -10.992 0.930 3.007 1.00 0.00 C ATOM 89 CG ARG A 148 -9.577 0.848 3.565 1.00 0.00 C ATOM 90 CD ARG A 148 -9.310 1.954 4.572 1.00 0.00 C ATOM 91 NE ARG A 148 -9.506 3.279 3.988 1.00 0.00 N ATOM 92 CZ ARG A 148 -8.666 4.300 4.152 1.00 0.00 C ATOM 93 NH1 ARG A 148 -7.606 4.178 4.948 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.888 5.445 3.518 1.00 0.00 N ATOM 0 H ARG A 148 -9.829 -1.554 2.109 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.391 -0.147 1.797 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -11.154 1.932 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -11.699 0.794 3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -9.428 -0.122 4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -8.858 0.917 2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -9.973 1.833 5.429 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -8.289 1.868 4.944 1.00 0.00 H new ATOM 0 HE ARG A 148 -10.339 3.432 3.419 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -7.433 3.299 5.436 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -6.966 4.963 5.070 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -9.700 5.541 2.908 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -8.247 6.229 3.641 1.00 0.00 H new ATOM 108 N TYR A 149 -9.417 0.647 0.592 1.00 0.00 N ATOM 109 CA TYR A 149 -8.721 1.157 -0.575 1.00 0.00 C ATOM 110 C TYR A 149 -7.360 0.482 -0.660 1.00 0.00 C ATOM 111 O TYR A 149 -7.149 -0.556 -0.049 1.00 0.00 O ATOM 112 CB TYR A 149 -8.549 2.683 -0.497 1.00 0.00 C ATOM 113 CG TYR A 149 -9.831 3.455 -0.261 1.00 0.00 C ATOM 114 CD1 TYR A 149 -10.965 3.215 -1.020 1.00 0.00 C ATOM 115 CD2 TYR A 149 -9.897 4.436 0.718 1.00 0.00 C ATOM 116 CE1 TYR A 149 -12.131 3.927 -0.810 1.00 0.00 C ATOM 117 CE2 TYR A 149 -11.059 5.150 0.935 1.00 0.00 C ATOM 118 CZ TYR A 149 -12.172 4.893 0.167 1.00 0.00 C ATOM 119 OH TYR A 149 -13.331 5.597 0.381 1.00 0.00 O ATOM 0 H TYR A 149 -8.826 0.549 1.417 1.00 0.00 H new ATOM 0 HA TYR A 149 -9.309 0.937 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -7.849 2.915 0.305 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -8.097 3.032 -1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -10.937 2.458 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -9.025 4.645 1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -13.006 3.725 -1.411 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -11.094 5.907 1.704 1.00 0.00 H new ATOM 0 HH TYR A 149 -13.193 6.241 1.107 1.00 0.00 H new ATOM 129 N TYR A 150 -6.425 1.070 -1.386 1.00 0.00 N ATOM 130 CA TYR A 150 -5.105 0.459 -1.545 1.00 0.00 C ATOM 131 C TYR A 150 -4.244 0.615 -0.283 1.00 0.00 C ATOM 132 O TYR A 150 -3.020 0.627 -0.355 1.00 0.00 O ATOM 133 CB TYR A 150 -4.381 1.025 -2.782 1.00 0.00 C ATOM 134 CG TYR A 150 -4.127 2.524 -2.792 1.00 0.00 C ATOM 135 CD1 TYR A 150 -4.682 3.381 -1.844 1.00 0.00 C ATOM 136 CD2 TYR A 150 -3.322 3.080 -3.778 1.00 0.00 C ATOM 137 CE1 TYR A 150 -4.439 4.741 -1.885 1.00 0.00 C ATOM 138 CE2 TYR A 150 -3.078 4.436 -3.823 1.00 0.00 C ATOM 139 CZ TYR A 150 -3.639 5.262 -2.877 1.00 0.00 C ATOM 140 OH TYR A 150 -3.401 6.616 -2.924 1.00 0.00 O ATOM 0 H TYR A 150 -6.547 1.959 -1.872 1.00 0.00 H new ATOM 0 HA TYR A 150 -5.260 -0.609 -1.699 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -3.422 0.516 -2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -4.967 0.772 -3.666 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.312 2.976 -1.065 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -2.879 2.437 -4.524 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -4.875 5.392 -1.142 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -2.449 4.848 -4.598 1.00 0.00 H new ATOM 0 HH TYR A 150 -2.816 6.819 -3.684 1.00 0.00 H new ATOM 150 N ARG A 151 -4.892 0.684 0.876 1.00 0.00 N ATOM 151 CA ARG A 151 -4.190 0.843 2.143 1.00 0.00 C ATOM 152 C ARG A 151 -3.710 -0.490 2.675 1.00 0.00 C ATOM 153 O ARG A 151 -2.599 -0.599 3.183 1.00 0.00 O ATOM 154 CB ARG A 151 -5.085 1.501 3.194 1.00 0.00 C ATOM 155 CG ARG A 151 -4.921 3.000 3.304 1.00 0.00 C ATOM 156 CD ARG A 151 -5.619 3.750 2.187 1.00 0.00 C ATOM 157 NE ARG A 151 -5.355 5.182 2.298 1.00 0.00 N ATOM 158 CZ ARG A 151 -5.685 6.089 1.386 1.00 0.00 C ATOM 159 NH1 ARG A 151 -6.411 5.745 0.330 1.00 0.00 N ATOM 160 NH2 ARG A 151 -5.299 7.347 1.547 1.00 0.00 N ATOM 0 H ARG A 151 -5.907 0.632 0.963 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.330 1.485 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -6.126 1.278 2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -4.875 1.052 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -5.316 3.335 4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -3.859 3.247 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -5.273 3.383 1.221 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -6.693 3.566 2.231 1.00 0.00 H new ATOM 0 HE ARG A 151 -4.881 5.510 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -6.719 4.779 0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -6.661 6.446 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -4.753 7.612 2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -5.548 8.050 0.851 1.00 0.00 H new ATOM 174 N GLU A 152 -4.558 -1.499 2.569 1.00 0.00 N ATOM 175 CA GLU A 152 -4.213 -2.842 3.012 1.00 0.00 C ATOM 176 C GLU A 152 -3.339 -3.534 1.979 1.00 0.00 C ATOM 177 O GLU A 152 -3.062 -4.730 2.079 1.00 0.00 O ATOM 178 CB GLU A 152 -5.471 -3.677 3.299 1.00 0.00 C ATOM 179 CG GLU A 152 -6.610 -3.472 2.312 1.00 0.00 C ATOM 180 CD GLU A 152 -7.422 -2.223 2.595 1.00 0.00 C ATOM 181 OE1 GLU A 152 -7.111 -1.506 3.573 1.00 0.00 O ATOM 182 OE2 GLU A 152 -8.367 -1.953 1.838 1.00 0.00 O ATOM 0 H GLU A 152 -5.496 -1.414 2.178 1.00 0.00 H new ATOM 0 HA GLU A 152 -3.652 -2.753 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -5.197 -4.732 3.302 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -5.829 -3.437 4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -6.203 -3.413 1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -7.268 -4.340 2.340 1.00 0.00 H new ATOM 189 N ASN A 153 -2.888 -2.765 1.002 1.00 0.00 N ATOM 190 CA ASN A 153 -2.004 -3.281 -0.021 1.00 0.00 C ATOM 191 C ASN A 153 -0.717 -2.471 -0.024 1.00 0.00 C ATOM 192 O ASN A 153 0.267 -2.868 0.596 1.00 0.00 O ATOM 193 CB ASN A 153 -2.676 -3.238 -1.396 1.00 0.00 C ATOM 194 CG ASN A 153 -1.975 -4.127 -2.405 1.00 0.00 C ATOM 195 OD1 ASN A 153 -1.062 -3.693 -3.110 1.00 0.00 O ATOM 196 ND2 ASN A 153 -2.397 -5.382 -2.469 1.00 0.00 N ATOM 0 H ASN A 153 -3.123 -1.778 0.899 1.00 0.00 H new ATOM 0 HA ASN A 153 -1.773 -4.323 0.198 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -3.716 -3.550 -1.300 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -2.684 -2.212 -1.763 1.00 0.00 H new ATOM 0 HD21 ASN A 153 -1.962 -6.034 -3.122 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -3.157 -5.696 -1.865 1.00 0.00 H new ATOM 203 N MET A 154 -0.754 -1.314 -0.682 1.00 0.00 N ATOM 204 CA MET A 154 0.366 -0.371 -0.701 1.00 0.00 C ATOM 205 C MET A 154 -0.107 0.996 -1.173 1.00 0.00 C ATOM 206 O MET A 154 -0.540 1.150 -2.317 1.00 0.00 O ATOM 207 CB MET A 154 1.500 -0.842 -1.618 1.00 0.00 C ATOM 208 CG MET A 154 2.512 -1.765 -0.960 1.00 0.00 C ATOM 209 SD MET A 154 3.165 -1.098 0.583 1.00 0.00 S ATOM 210 CE MET A 154 3.735 0.527 0.074 1.00 0.00 C ATOM 0 H MET A 154 -1.563 -1.002 -1.219 1.00 0.00 H new ATOM 0 HA MET A 154 0.748 -0.311 0.318 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.065 -1.356 -2.475 1.00 0.00 H new ATOM 0 HB3 MET A 154 2.024 0.033 -2.003 1.00 0.00 H new ATOM 0 HG2 MET A 154 2.044 -2.730 -0.764 1.00 0.00 H new ATOM 0 HG3 MET A 154 3.336 -1.945 -1.651 1.00 0.00 H new ATOM 0 HE1 MET A 154 4.593 0.818 0.680 1.00 0.00 H new ATOM 0 HE2 MET A 154 4.026 0.498 -0.976 1.00 0.00 H new ATOM 0 HE3 MET A 154 2.933 1.253 0.209 1.00 0.00 H new ATOM 220 N TYR A 155 -0.039 1.983 -0.290 1.00 0.00 N ATOM 221 CA TYR A 155 -0.422 3.344 -0.650 1.00 0.00 C ATOM 222 C TYR A 155 0.654 4.335 -0.214 1.00 0.00 C ATOM 223 O TYR A 155 0.859 5.371 -0.848 1.00 0.00 O ATOM 224 CB TYR A 155 -1.789 3.697 -0.036 1.00 0.00 C ATOM 225 CG TYR A 155 -1.750 4.628 1.161 1.00 0.00 C ATOM 226 CD1 TYR A 155 -1.537 4.145 2.446 1.00 0.00 C ATOM 227 CD2 TYR A 155 -1.937 5.997 1.001 1.00 0.00 C ATOM 228 CE1 TYR A 155 -1.507 4.998 3.535 1.00 0.00 C ATOM 229 CE2 TYR A 155 -1.911 6.854 2.082 1.00 0.00 C ATOM 230 CZ TYR A 155 -1.695 6.352 3.346 1.00 0.00 C ATOM 231 OH TYR A 155 -1.671 7.209 4.422 1.00 0.00 O ATOM 0 H TYR A 155 0.275 1.870 0.674 1.00 0.00 H new ATOM 0 HA TYR A 155 -0.515 3.407 -1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -2.407 4.154 -0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -2.283 2.772 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 155 -1.392 3.086 2.598 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -2.106 6.397 0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 155 -1.337 4.606 4.527 1.00 0.00 H new ATOM 0 HE2 TYR A 155 -2.059 7.914 1.937 1.00 0.00 H new ATOM 0 HH TYR A 155 -1.819 8.127 4.112 1.00 0.00 H new ATOM 241 N ALA A 156 1.332 3.999 0.876 1.00 0.00 N ATOM 242 CA ALA A 156 2.390 4.827 1.430 1.00 0.00 C ATOM 243 C ALA A 156 3.104 4.043 2.512 1.00 0.00 C ATOM 244 O ALA A 156 4.332 4.034 2.593 1.00 0.00 O ATOM 245 CB ALA A 156 1.828 6.121 1.999 1.00 0.00 C ATOM 0 H ALA A 156 1.161 3.141 1.401 1.00 0.00 H new ATOM 0 HA ALA A 156 3.091 5.092 0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 156 2.640 6.722 2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 156 1.326 6.678 1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 156 1.114 5.891 2.790 1.00 0.00 H new ATOM 251 N TYR A 157 2.303 3.384 3.342 1.00 0.00 N ATOM 252 CA TYR A 157 2.813 2.474 4.352 1.00 0.00 C ATOM 253 C TYR A 157 3.134 1.125 3.719 1.00 0.00 C ATOM 254 O TYR A 157 2.232 0.434 3.246 1.00 0.00 O ATOM 255 CB TYR A 157 1.780 2.282 5.466 1.00 0.00 C ATOM 256 CG TYR A 157 1.595 3.485 6.366 1.00 0.00 C ATOM 257 CD1 TYR A 157 0.718 4.516 6.036 1.00 0.00 C ATOM 258 CD2 TYR A 157 2.294 3.578 7.563 1.00 0.00 C ATOM 259 CE1 TYR A 157 0.551 5.603 6.875 1.00 0.00 C ATOM 260 CE2 TYR A 157 2.129 4.659 8.406 1.00 0.00 C ATOM 261 CZ TYR A 157 1.256 5.667 8.059 1.00 0.00 C ATOM 262 OH TYR A 157 1.089 6.745 8.904 1.00 0.00 O ATOM 0 H TYR A 157 1.286 3.467 3.331 1.00 0.00 H new ATOM 0 HA TYR A 157 3.721 2.901 4.779 1.00 0.00 H new ATOM 0 HB2 TYR A 157 0.820 2.031 5.015 1.00 0.00 H new ATOM 0 HB3 TYR A 157 2.077 1.430 6.077 1.00 0.00 H new ATOM 0 HD1 TYR A 157 0.161 4.466 5.112 1.00 0.00 H new ATOM 0 HD2 TYR A 157 2.979 2.790 7.839 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -0.128 6.398 6.604 1.00 0.00 H new ATOM 0 HE2 TYR A 157 2.681 4.714 9.332 1.00 0.00 H new ATOM 0 HH TYR A 157 1.658 6.633 9.694 1.00 0.00 H new ATOM 272 N PRO A 158 4.421 0.748 3.676 1.00 0.00 N ATOM 273 CA PRO A 158 4.848 -0.539 3.127 1.00 0.00 C ATOM 274 C PRO A 158 4.423 -1.712 3.997 1.00 0.00 C ATOM 275 O PRO A 158 5.063 -2.025 5.006 1.00 0.00 O ATOM 276 CB PRO A 158 6.378 -0.440 3.085 1.00 0.00 C ATOM 277 CG PRO A 158 6.684 1.006 3.262 1.00 0.00 C ATOM 278 CD PRO A 158 5.561 1.574 4.076 1.00 0.00 C ATOM 0 HA PRO A 158 4.396 -0.722 2.152 1.00 0.00 H new ATOM 0 HB2 PRO A 158 6.832 -1.038 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 158 6.770 -0.812 2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 158 7.640 1.143 3.768 1.00 0.00 H new ATOM 0 HG3 PRO A 158 6.759 1.509 2.298 1.00 0.00 H new ATOM 0 HD2 PRO A 158 5.759 1.500 5.145 1.00 0.00 H new ATOM 0 HD3 PRO A 158 5.394 2.628 3.855 1.00 0.00 H new ATOM 286 N ASN A 159 3.352 -2.373 3.575 1.00 0.00 N ATOM 287 CA ASN A 159 2.777 -3.498 4.309 1.00 0.00 C ATOM 288 C ASN A 159 3.591 -4.766 4.096 1.00 0.00 C ATOM 289 O ASN A 159 3.048 -5.866 4.046 1.00 0.00 O ATOM 290 CB ASN A 159 1.335 -3.735 3.863 1.00 0.00 C ATOM 291 CG ASN A 159 0.406 -2.612 4.272 1.00 0.00 C ATOM 292 OD1 ASN A 159 0.553 -2.015 5.337 1.00 0.00 O ATOM 293 ND2 ASN A 159 -0.549 -2.305 3.414 1.00 0.00 N ATOM 0 H ASN A 159 2.856 -2.145 2.713 1.00 0.00 H new ATOM 0 HA ASN A 159 2.794 -3.250 5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 159 1.308 -3.847 2.779 1.00 0.00 H new ATOM 0 HB3 ASN A 159 0.976 -4.672 4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -1.199 -1.548 3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -0.637 -2.825 2.541 1.00 0.00 H new ATOM 300 N GLN A 160 4.896 -4.599 3.974 1.00 0.00 N ATOM 301 CA GLN A 160 5.811 -5.717 3.848 1.00 0.00 C ATOM 302 C GLN A 160 6.945 -5.560 4.846 1.00 0.00 C ATOM 303 O GLN A 160 7.357 -6.521 5.490 1.00 0.00 O ATOM 304 CB GLN A 160 6.386 -5.803 2.433 1.00 0.00 C ATOM 305 CG GLN A 160 5.335 -5.993 1.348 1.00 0.00 C ATOM 306 CD GLN A 160 4.522 -7.268 1.517 1.00 0.00 C ATOM 307 OE1 GLN A 160 3.360 -7.329 1.115 1.00 0.00 O ATOM 308 NE2 GLN A 160 5.120 -8.293 2.107 1.00 0.00 N ATOM 0 H GLN A 160 5.350 -3.686 3.960 1.00 0.00 H new ATOM 0 HA GLN A 160 5.259 -6.635 4.051 1.00 0.00 H new ATOM 0 HB2 GLN A 160 6.948 -4.893 2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 160 7.093 -6.632 2.389 1.00 0.00 H new ATOM 0 HG2 GLN A 160 4.661 -5.137 1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 160 5.826 -6.009 0.375 1.00 0.00 H new ATOM 0 HE21 GLN A 160 6.084 -8.205 2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 160 4.616 -9.170 2.241 1.00 0.00 H new ATOM 317 N VAL A 161 7.413 -4.324 4.988 1.00 0.00 N ATOM 318 CA VAL A 161 8.542 -4.016 5.859 1.00 0.00 C ATOM 319 C VAL A 161 8.157 -4.166 7.328 1.00 0.00 C ATOM 320 O VAL A 161 8.968 -4.579 8.151 1.00 0.00 O ATOM 321 CB VAL A 161 9.055 -2.580 5.600 1.00 0.00 C ATOM 322 CG1 VAL A 161 10.321 -2.305 6.395 1.00 0.00 C ATOM 323 CG2 VAL A 161 9.299 -2.356 4.116 1.00 0.00 C ATOM 0 H VAL A 161 7.024 -3.513 4.507 1.00 0.00 H new ATOM 0 HA VAL A 161 9.338 -4.725 5.632 1.00 0.00 H new ATOM 0 HB VAL A 161 8.286 -1.882 5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 161 10.662 -1.289 6.196 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.114 -2.416 7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 161 11.096 -3.012 6.101 1.00 0.00 H new ATOM 0 HG21 VAL A 161 9.659 -1.340 3.956 1.00 0.00 H new ATOM 0 HG22 VAL A 161 10.045 -3.066 3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.368 -2.501 3.568 1.00 0.00 H new ATOM 333 N TYR A 162 6.916 -3.838 7.651 1.00 0.00 N ATOM 334 CA TYR A 162 6.428 -3.989 9.018 1.00 0.00 C ATOM 335 C TYR A 162 5.590 -5.251 9.126 1.00 0.00 C ATOM 336 O TYR A 162 5.070 -5.583 10.190 1.00 0.00 O ATOM 337 CB TYR A 162 5.584 -2.785 9.433 1.00 0.00 C ATOM 338 CG TYR A 162 6.085 -1.470 8.886 1.00 0.00 C ATOM 339 CD1 TYR A 162 7.198 -0.838 9.425 1.00 0.00 C ATOM 340 CD2 TYR A 162 5.436 -0.865 7.823 1.00 0.00 C ATOM 341 CE1 TYR A 162 7.646 0.365 8.917 1.00 0.00 C ATOM 342 CE2 TYR A 162 5.876 0.336 7.309 1.00 0.00 C ATOM 343 CZ TYR A 162 6.980 0.948 7.858 1.00 0.00 C ATOM 344 OH TYR A 162 7.418 2.147 7.347 1.00 0.00 O ATOM 0 H TYR A 162 6.230 -3.468 6.993 1.00 0.00 H new ATOM 0 HA TYR A 162 7.289 -4.057 9.683 1.00 0.00 H new ATOM 0 HB2 TYR A 162 4.558 -2.940 9.098 1.00 0.00 H new ATOM 0 HB3 TYR A 162 5.559 -2.729 10.521 1.00 0.00 H new ATOM 0 HD1 TYR A 162 7.720 -1.294 10.253 1.00 0.00 H new ATOM 0 HD2 TYR A 162 4.570 -1.342 7.389 1.00 0.00 H new ATOM 0 HE1 TYR A 162 8.512 0.847 9.346 1.00 0.00 H new ATOM 0 HE2 TYR A 162 5.357 0.794 6.480 1.00 0.00 H new ATOM 0 HH TYR A 162 8.388 2.219 7.467 1.00 0.00 H new ATOM 354 N TYR A 163 5.458 -5.938 8.003 1.00 0.00 N ATOM 355 CA TYR A 163 4.637 -7.131 7.919 1.00 0.00 C ATOM 356 C TYR A 163 5.448 -8.360 8.306 1.00 0.00 C ATOM 357 O TYR A 163 5.108 -9.075 9.248 1.00 0.00 O ATOM 358 CB TYR A 163 4.102 -7.277 6.496 1.00 0.00 C ATOM 359 CG TYR A 163 3.038 -8.337 6.318 1.00 0.00 C ATOM 360 CD1 TYR A 163 1.702 -8.046 6.550 1.00 0.00 C ATOM 361 CD2 TYR A 163 3.369 -9.619 5.899 1.00 0.00 C ATOM 362 CE1 TYR A 163 0.722 -9.002 6.370 1.00 0.00 C ATOM 363 CE2 TYR A 163 2.397 -10.582 5.721 1.00 0.00 C ATOM 364 CZ TYR A 163 1.074 -10.268 5.958 1.00 0.00 C ATOM 365 OH TYR A 163 0.099 -11.225 5.779 1.00 0.00 O ATOM 0 H TYR A 163 5.916 -5.684 7.128 1.00 0.00 H new ATOM 0 HA TYR A 163 3.800 -7.041 8.612 1.00 0.00 H new ATOM 0 HB2 TYR A 163 3.695 -6.318 6.177 1.00 0.00 H new ATOM 0 HB3 TYR A 163 4.936 -7.506 5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 163 1.423 -7.055 6.877 1.00 0.00 H new ATOM 0 HD2 TYR A 163 4.403 -9.866 5.710 1.00 0.00 H new ATOM 0 HE1 TYR A 163 -0.314 -8.758 6.551 1.00 0.00 H new ATOM 0 HE2 TYR A 163 2.670 -11.576 5.398 1.00 0.00 H new ATOM 0 HH TYR A 163 0.513 -12.063 5.486 1.00 0.00 H new ATOM 375 N ARG A 164 6.526 -8.596 7.576 1.00 0.00 N ATOM 376 CA ARG A 164 7.382 -9.743 7.839 1.00 0.00 C ATOM 377 C ARG A 164 8.410 -9.412 8.931 1.00 0.00 C ATOM 378 O ARG A 164 8.494 -10.128 9.931 1.00 0.00 O ATOM 379 CB ARG A 164 8.050 -10.215 6.545 1.00 0.00 C ATOM 380 CG ARG A 164 9.011 -11.371 6.742 1.00 0.00 C ATOM 381 CD ARG A 164 9.627 -11.807 5.424 1.00 0.00 C ATOM 382 NE ARG A 164 10.283 -10.695 4.739 1.00 0.00 N ATOM 383 CZ ARG A 164 11.603 -10.564 4.628 1.00 0.00 C ATOM 384 NH1 ARG A 164 12.413 -11.491 5.128 1.00 0.00 N ATOM 385 NH2 ARG A 164 12.117 -9.500 4.021 1.00 0.00 N ATOM 0 H ARG A 164 6.829 -8.010 6.798 1.00 0.00 H new ATOM 0 HA ARG A 164 6.770 -10.565 8.211 1.00 0.00 H new ATOM 0 HB2 ARG A 164 7.278 -10.513 5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 164 8.588 -9.379 6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 164 9.799 -11.077 7.435 1.00 0.00 H new ATOM 0 HG3 ARG A 164 8.485 -12.211 7.196 1.00 0.00 H new ATOM 0 HD2 ARG A 164 10.352 -12.601 5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 164 8.852 -12.224 4.781 1.00 0.00 H new ATOM 0 HE ARG A 164 9.693 -9.976 4.321 1.00 0.00 H new ATOM 0 HH11 ARG A 164 12.024 -12.308 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 164 13.424 -11.386 5.040 1.00 0.00 H new ATOM 0 HH21 ARG A 164 11.500 -8.783 3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 164 13.129 -9.400 3.936 1.00 0.00 H new ATOM 399 N PRO A 165 9.227 -8.347 8.762 1.00 0.00 N ATOM 400 CA PRO A 165 10.039 -7.805 9.845 1.00 0.00 C ATOM 401 C PRO A 165 9.219 -6.826 10.682 1.00 0.00 C ATOM 402 O PRO A 165 7.991 -6.808 10.591 1.00 0.00 O ATOM 403 CB PRO A 165 11.188 -7.076 9.120 1.00 0.00 C ATOM 404 CG PRO A 165 10.915 -7.221 7.653 1.00 0.00 C ATOM 405 CD PRO A 165 9.467 -7.604 7.524 1.00 0.00 C ATOM 0 HA PRO A 165 10.399 -8.571 10.531 1.00 0.00 H new ATOM 0 HB2 PRO A 165 11.225 -6.025 9.407 1.00 0.00 H new ATOM 0 HB3 PRO A 165 12.152 -7.512 9.382 1.00 0.00 H new ATOM 0 HG2 PRO A 165 11.118 -6.288 7.127 1.00 0.00 H new ATOM 0 HG3 PRO A 165 11.558 -7.982 7.212 1.00 0.00 H new ATOM 0 HD2 PRO A 165 8.821 -6.730 7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 165 9.286 -8.217 6.641 1.00 0.00 H new ATOM 413 N VAL A 166 9.879 -6.018 11.497 1.00 0.00 N ATOM 414 CA VAL A 166 9.173 -5.011 12.278 1.00 0.00 C ATOM 415 C VAL A 166 9.337 -3.649 11.631 1.00 0.00 C ATOM 416 O VAL A 166 8.358 -2.982 11.291 1.00 0.00 O ATOM 417 CB VAL A 166 9.675 -4.947 13.736 1.00 0.00 C ATOM 418 CG1 VAL A 166 8.846 -3.959 14.543 1.00 0.00 C ATOM 419 CG2 VAL A 166 9.639 -6.324 14.376 1.00 0.00 C ATOM 0 H VAL A 166 10.889 -6.037 11.635 1.00 0.00 H new ATOM 0 HA VAL A 166 8.121 -5.295 12.299 1.00 0.00 H new ATOM 0 HB VAL A 166 10.709 -4.602 13.728 1.00 0.00 H new ATOM 0 HG11 VAL A 166 9.214 -3.927 15.568 1.00 0.00 H new ATOM 0 HG12 VAL A 166 8.926 -2.967 14.098 1.00 0.00 H new ATOM 0 HG13 VAL A 166 7.802 -4.274 14.542 1.00 0.00 H new ATOM 0 HG21 VAL A 166 9.997 -6.257 15.403 1.00 0.00 H new ATOM 0 HG22 VAL A 166 8.616 -6.701 14.372 1.00 0.00 H new ATOM 0 HG23 VAL A 166 10.278 -7.004 13.813 1.00 0.00 H new ATOM 429 N CYS A 167 10.587 -3.259 11.474 1.00 0.00 N ATOM 430 CA CYS A 167 10.959 -2.020 10.808 1.00 0.00 C ATOM 431 C CYS A 167 12.379 -2.156 10.271 1.00 0.00 C ATOM 432 O CYS A 167 12.574 -2.061 9.043 1.00 0.00 O ATOM 433 CB CYS A 167 10.878 -0.820 11.763 1.00 0.00 C ATOM 434 SG CYS A 167 9.219 -0.466 12.399 1.00 0.00 S ATOM 435 OXT CYS A 167 13.296 -2.408 11.087 1.00 0.00 O ATOM 0 H CYS A 167 11.385 -3.799 11.809 1.00 0.00 H new ATOM 0 HA CYS A 167 10.259 -1.841 9.992 1.00 0.00 H new ATOM 0 HB2 CYS A 167 11.545 -0.999 12.607 1.00 0.00 H new ATOM 0 HB3 CYS A 167 11.250 0.064 11.245 1.00 0.00 H new ATOM 0 HG CYS A 167 8.409 -1.423 12.056 1.00 0.00 H new TER 441 CYS A 167