USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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= -0.0206 X(o=-0.021,f=0) USER MOD Single : A 145 TYR OH : rot -179:sc= -0.268 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= -2.74! C(o=-2.7!,f=-5.7!) USER MOD Single : A 154 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 159 ASN : amide:sc= -0.0799 X(o=-0.08,f=0) USER MOD Single : A 160 GLN : amide:sc= -1.91 K(o=-1.9,f=-2.5!) USER MOD Single : A 162 TYR OH : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 71:sc= 2.14 USER MOD Single : A 167 CYS SG : rot 5:sc= 0.592 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 13.460 -11.037 5.518 1.00 0.00 N ATOM 2 CA GLY A 142 13.841 -9.620 5.303 1.00 0.00 C ATOM 3 C GLY A 142 12.976 -8.679 6.109 1.00 0.00 C ATOM 4 O GLY A 142 11.958 -9.091 6.666 1.00 0.00 O ATOM 0 HA2 GLY A 142 14.886 -9.479 5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 142 13.754 -9.377 4.244 1.00 0.00 H new ATOM 10 N ASN A 143 13.373 -7.418 6.170 1.00 0.00 N ATOM 11 CA ASN A 143 12.614 -6.409 6.895 1.00 0.00 C ATOM 12 C ASN A 143 12.121 -5.334 5.937 1.00 0.00 C ATOM 13 O ASN A 143 10.924 -5.053 5.864 1.00 0.00 O ATOM 14 CB ASN A 143 13.475 -5.791 8.001 1.00 0.00 C ATOM 15 CG ASN A 143 12.755 -4.698 8.763 1.00 0.00 C ATOM 16 OD1 ASN A 143 12.024 -4.968 9.717 1.00 0.00 O ATOM 17 ND2 ASN A 143 12.982 -3.456 8.371 1.00 0.00 N ATOM 0 H ASN A 143 14.220 -7.067 5.724 1.00 0.00 H new ATOM 0 HA ASN A 143 11.748 -6.884 7.357 1.00 0.00 H new ATOM 0 HB2 ASN A 143 13.780 -6.572 8.697 1.00 0.00 H new ATOM 0 HB3 ASN A 143 14.385 -5.382 7.561 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.545 -2.678 8.864 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.595 -3.276 7.575 1.00 0.00 H new ATOM 24 N ASP A 144 13.049 -4.750 5.188 1.00 0.00 N ATOM 25 CA ASP A 144 12.710 -3.726 4.206 1.00 0.00 C ATOM 26 C ASP A 144 12.818 -4.294 2.800 1.00 0.00 C ATOM 27 O ASP A 144 13.855 -4.833 2.413 1.00 0.00 O ATOM 28 CB ASP A 144 13.621 -2.502 4.355 1.00 0.00 C ATOM 29 CG ASP A 144 13.486 -1.513 3.207 1.00 0.00 C ATOM 30 OD1 ASP A 144 12.553 -0.680 3.226 1.00 0.00 O ATOM 31 OD2 ASP A 144 14.332 -1.553 2.284 1.00 0.00 O ATOM 0 H ASP A 144 14.044 -4.968 5.242 1.00 0.00 H new ATOM 0 HA ASP A 144 11.682 -3.409 4.383 1.00 0.00 H new ATOM 0 HB2 ASP A 144 13.389 -1.996 5.292 1.00 0.00 H new ATOM 0 HB3 ASP A 144 14.657 -2.834 4.421 1.00 0.00 H new ATOM 36 N TYR A 145 11.736 -4.189 2.051 1.00 0.00 N ATOM 37 CA TYR A 145 11.696 -4.670 0.678 1.00 0.00 C ATOM 38 C TYR A 145 11.149 -3.592 -0.233 1.00 0.00 C ATOM 39 O TYR A 145 10.686 -3.866 -1.341 1.00 0.00 O ATOM 40 CB TYR A 145 10.831 -5.931 0.568 1.00 0.00 C ATOM 41 CG TYR A 145 11.493 -7.192 1.070 1.00 0.00 C ATOM 42 CD1 TYR A 145 12.458 -7.843 0.312 1.00 0.00 C ATOM 43 CD2 TYR A 145 11.135 -7.744 2.293 1.00 0.00 C ATOM 44 CE1 TYR A 145 13.048 -9.009 0.759 1.00 0.00 C ATOM 45 CE2 TYR A 145 11.725 -8.906 2.747 1.00 0.00 C ATOM 46 CZ TYR A 145 12.678 -9.536 1.977 1.00 0.00 C ATOM 47 OH TYR A 145 13.262 -10.698 2.428 1.00 0.00 O ATOM 0 H TYR A 145 10.863 -3.771 2.373 1.00 0.00 H new ATOM 0 HA TYR A 145 12.712 -4.919 0.373 1.00 0.00 H new ATOM 0 HB2 TYR A 145 9.909 -5.773 1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 145 10.551 -6.074 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 145 12.752 -7.431 -0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 145 10.384 -7.257 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 145 13.795 -9.505 0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 145 11.441 -9.320 3.703 1.00 0.00 H new ATOM 0 HH TYR A 145 12.878 -10.941 3.296 1.00 0.00 H new ATOM 57 N GLU A 146 11.222 -2.359 0.227 1.00 0.00 N ATOM 58 CA GLU A 146 10.642 -1.264 -0.514 1.00 0.00 C ATOM 59 C GLU A 146 11.652 -0.153 -0.741 1.00 0.00 C ATOM 60 O GLU A 146 12.747 -0.160 -0.182 1.00 0.00 O ATOM 61 CB GLU A 146 9.422 -0.698 0.216 1.00 0.00 C ATOM 62 CG GLU A 146 8.601 -1.730 0.974 1.00 0.00 C ATOM 63 CD GLU A 146 8.962 -1.779 2.442 1.00 0.00 C ATOM 64 OE1 GLU A 146 8.625 -0.819 3.166 1.00 0.00 O ATOM 65 OE2 GLU A 146 9.581 -2.771 2.877 1.00 0.00 O ATOM 0 H GLU A 146 11.673 -2.094 1.103 1.00 0.00 H new ATOM 0 HA GLU A 146 10.332 -1.659 -1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 146 9.757 0.066 0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 146 8.778 -0.203 -0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 146 7.541 -1.497 0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 146 8.757 -2.713 0.530 1.00 0.00 H new ATOM 72 N ASP A 147 11.273 0.794 -1.579 1.00 0.00 N ATOM 73 CA ASP A 147 12.078 1.978 -1.821 1.00 0.00 C ATOM 74 C ASP A 147 11.195 3.190 -1.650 1.00 0.00 C ATOM 75 O ASP A 147 11.410 4.019 -0.771 1.00 0.00 O ATOM 76 CB ASP A 147 12.659 1.983 -3.239 1.00 0.00 C ATOM 77 CG ASP A 147 13.424 0.722 -3.575 1.00 0.00 C ATOM 78 OD1 ASP A 147 12.793 -0.249 -4.045 1.00 0.00 O ATOM 79 OD2 ASP A 147 14.658 0.696 -3.385 1.00 0.00 O ATOM 0 H ASP A 147 10.402 0.765 -2.109 1.00 0.00 H new ATOM 0 HA ASP A 147 12.909 1.988 -1.116 1.00 0.00 H new ATOM 0 HB2 ASP A 147 11.848 2.110 -3.956 1.00 0.00 H new ATOM 0 HB3 ASP A 147 13.321 2.842 -3.350 1.00 0.00 H new ATOM 84 N ARG A 148 10.166 3.250 -2.483 1.00 0.00 N ATOM 85 CA ARG A 148 9.230 4.360 -2.472 1.00 0.00 C ATOM 86 C ARG A 148 7.960 3.970 -3.203 1.00 0.00 C ATOM 87 O ARG A 148 7.185 4.822 -3.626 1.00 0.00 O ATOM 88 CB ARG A 148 9.852 5.596 -3.124 1.00 0.00 C ATOM 89 CG ARG A 148 10.453 5.326 -4.492 1.00 0.00 C ATOM 90 CD ARG A 148 10.839 6.616 -5.188 1.00 0.00 C ATOM 91 NE ARG A 148 9.668 7.405 -5.559 1.00 0.00 N ATOM 92 CZ ARG A 148 9.726 8.585 -6.174 1.00 0.00 C ATOM 93 NH1 ARG A 148 10.898 9.178 -6.391 1.00 0.00 N ATOM 94 NH2 ARG A 148 8.600 9.185 -6.541 1.00 0.00 N ATOM 0 H ARG A 148 9.959 2.535 -3.180 1.00 0.00 H new ATOM 0 HA ARG A 148 8.988 4.601 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 148 9.089 6.369 -3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 148 10.627 5.991 -2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 148 11.332 4.690 -4.386 1.00 0.00 H new ATOM 0 HG3 ARG A 148 9.736 4.780 -5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 148 11.481 7.205 -4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 148 11.420 6.387 -6.081 1.00 0.00 H new ATOM 0 HE ARG A 148 8.747 7.029 -5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 148 11.761 8.729 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 148 10.933 10.082 -6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 148 7.701 8.742 -6.351 1.00 0.00 H new ATOM 0 HH22 ARG A 148 8.634 10.089 -7.013 1.00 0.00 H new ATOM 108 N TYR A 149 7.733 2.674 -3.317 1.00 0.00 N ATOM 109 CA TYR A 149 6.596 2.171 -4.064 1.00 0.00 C ATOM 110 C TYR A 149 6.000 0.952 -3.376 1.00 0.00 C ATOM 111 O TYR A 149 4.832 0.957 -3.009 1.00 0.00 O ATOM 112 CB TYR A 149 7.039 1.827 -5.482 1.00 0.00 C ATOM 113 CG TYR A 149 5.953 1.271 -6.374 1.00 0.00 C ATOM 114 CD1 TYR A 149 5.019 2.110 -6.966 1.00 0.00 C ATOM 115 CD2 TYR A 149 5.873 -0.091 -6.635 1.00 0.00 C ATOM 116 CE1 TYR A 149 4.035 1.609 -7.792 1.00 0.00 C ATOM 117 CE2 TYR A 149 4.893 -0.599 -7.464 1.00 0.00 C ATOM 118 CZ TYR A 149 3.976 0.256 -8.038 1.00 0.00 C ATOM 119 OH TYR A 149 3.004 -0.243 -8.870 1.00 0.00 O ATOM 0 H TYR A 149 8.321 1.951 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 149 5.824 2.940 -4.106 1.00 0.00 H new ATOM 0 HB2 TYR A 149 7.446 2.725 -5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 149 7.850 1.101 -5.427 1.00 0.00 H new ATOM 0 HD1 TYR A 149 5.064 3.172 -6.777 1.00 0.00 H new ATOM 0 HD2 TYR A 149 6.588 -0.762 -6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 149 3.314 2.275 -8.244 1.00 0.00 H new ATOM 0 HE2 TYR A 149 4.845 -1.660 -7.662 1.00 0.00 H new ATOM 0 HH TYR A 149 3.101 -1.216 -8.940 1.00 0.00 H new ATOM 129 N TYR A 150 6.821 -0.078 -3.176 1.00 0.00 N ATOM 130 CA TYR A 150 6.367 -1.318 -2.540 1.00 0.00 C ATOM 131 C TYR A 150 5.792 -1.062 -1.154 1.00 0.00 C ATOM 132 O TYR A 150 4.940 -1.804 -0.669 1.00 0.00 O ATOM 133 CB TYR A 150 7.512 -2.318 -2.442 1.00 0.00 C ATOM 134 CG TYR A 150 7.894 -2.930 -3.766 1.00 0.00 C ATOM 135 CD1 TYR A 150 7.206 -4.029 -4.265 1.00 0.00 C ATOM 136 CD2 TYR A 150 8.939 -2.416 -4.521 1.00 0.00 C ATOM 137 CE1 TYR A 150 7.545 -4.595 -5.474 1.00 0.00 C ATOM 138 CE2 TYR A 150 9.285 -2.978 -5.733 1.00 0.00 C ATOM 139 CZ TYR A 150 8.584 -4.068 -6.203 1.00 0.00 C ATOM 140 OH TYR A 150 8.925 -4.630 -7.409 1.00 0.00 O ATOM 0 H TYR A 150 7.805 -0.080 -3.445 1.00 0.00 H new ATOM 0 HA TYR A 150 5.576 -1.732 -3.166 1.00 0.00 H new ATOM 0 HB2 TYR A 150 8.383 -1.820 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 150 7.231 -3.113 -1.751 1.00 0.00 H new ATOM 0 HD1 TYR A 150 6.390 -4.447 -3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 150 9.490 -1.563 -4.154 1.00 0.00 H new ATOM 0 HE1 TYR A 150 6.998 -5.448 -5.847 1.00 0.00 H new ATOM 0 HE2 TYR A 150 10.100 -2.566 -6.310 1.00 0.00 H new ATOM 0 HH TYR A 150 9.679 -4.139 -7.797 1.00 0.00 H new ATOM 150 N ARG A 151 6.273 -0.003 -0.529 1.00 0.00 N ATOM 151 CA ARG A 151 5.795 0.413 0.784 1.00 0.00 C ATOM 152 C ARG A 151 4.313 0.790 0.758 1.00 0.00 C ATOM 153 O ARG A 151 3.664 0.855 1.803 1.00 0.00 O ATOM 154 CB ARG A 151 6.646 1.585 1.297 1.00 0.00 C ATOM 155 CG ARG A 151 6.890 2.682 0.262 1.00 0.00 C ATOM 156 CD ARG A 151 5.674 3.577 0.065 1.00 0.00 C ATOM 157 NE ARG A 151 5.857 4.529 -1.031 1.00 0.00 N ATOM 158 CZ ARG A 151 5.749 5.853 -0.889 1.00 0.00 C ATOM 159 NH1 ARG A 151 5.477 6.379 0.300 1.00 0.00 N ATOM 160 NH2 ARG A 151 5.919 6.651 -1.936 1.00 0.00 N ATOM 0 H ARG A 151 7.005 0.594 -0.913 1.00 0.00 H new ATOM 0 HA ARG A 151 5.897 -0.432 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 151 6.155 2.023 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 151 7.608 1.200 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 151 7.738 3.291 0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 151 7.159 2.225 -0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 151 4.799 2.959 -0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 151 5.474 4.122 0.987 1.00 0.00 H new ATOM 0 HE ARG A 151 6.080 4.161 -1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 151 5.350 5.771 1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 151 5.395 7.390 0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 151 6.132 6.254 -2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 151 5.836 7.662 -1.826 1.00 0.00 H new ATOM 174 N GLU A 152 3.786 1.028 -0.440 1.00 0.00 N ATOM 175 CA GLU A 152 2.412 1.471 -0.599 1.00 0.00 C ATOM 176 C GLU A 152 1.972 1.281 -2.048 1.00 0.00 C ATOM 177 O GLU A 152 1.764 2.250 -2.778 1.00 0.00 O ATOM 178 CB GLU A 152 2.291 2.943 -0.204 1.00 0.00 C ATOM 179 CG GLU A 152 0.865 3.426 -0.030 1.00 0.00 C ATOM 180 CD GLU A 152 0.797 4.909 0.249 1.00 0.00 C ATOM 181 OE1 GLU A 152 0.781 5.690 -0.722 1.00 0.00 O ATOM 182 OE2 GLU A 152 0.759 5.298 1.432 1.00 0.00 O ATOM 0 H GLU A 152 4.296 0.920 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 152 1.767 0.877 0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 152 2.833 3.103 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 152 2.779 3.553 -0.965 1.00 0.00 H new ATOM 0 HG2 GLU A 152 0.294 3.201 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU A 152 0.396 2.882 0.789 1.00 0.00 H new ATOM 189 N ASN A 153 1.871 0.025 -2.470 1.00 0.00 N ATOM 190 CA ASN A 153 1.461 -0.290 -3.837 1.00 0.00 C ATOM 191 C ASN A 153 0.068 0.257 -4.106 1.00 0.00 C ATOM 192 O ASN A 153 -0.173 0.915 -5.118 1.00 0.00 O ATOM 193 CB ASN A 153 1.459 -1.803 -4.081 1.00 0.00 C ATOM 194 CG ASN A 153 2.827 -2.441 -3.922 1.00 0.00 C ATOM 195 OD1 ASN A 153 3.857 -1.814 -4.164 1.00 0.00 O ATOM 196 ND2 ASN A 153 2.838 -3.706 -3.527 1.00 0.00 N ATOM 0 H ASN A 153 2.066 -0.790 -1.889 1.00 0.00 H new ATOM 0 HA ASN A 153 2.179 0.175 -4.513 1.00 0.00 H new ATOM 0 HB2 ASN A 153 0.763 -2.275 -3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 153 1.089 -2.001 -5.087 1.00 0.00 H new ATOM 0 HD21 ASN A 153 3.725 -4.197 -3.413 1.00 0.00 H new ATOM 0 HD22 ASN A 153 1.960 -4.189 -3.337 1.00 0.00 H new ATOM 203 N MET A 154 -0.844 -0.034 -3.190 1.00 0.00 N ATOM 204 CA MET A 154 -2.216 0.440 -3.281 1.00 0.00 C ATOM 205 C MET A 154 -2.816 0.570 -1.887 1.00 0.00 C ATOM 206 O MET A 154 -4.031 0.499 -1.710 1.00 0.00 O ATOM 207 CB MET A 154 -3.060 -0.509 -4.151 1.00 0.00 C ATOM 208 CG MET A 154 -2.797 -1.997 -3.915 1.00 0.00 C ATOM 209 SD MET A 154 -3.130 -2.538 -2.225 1.00 0.00 S ATOM 210 CE MET A 154 -2.745 -4.284 -2.350 1.00 0.00 C ATOM 0 H MET A 154 -0.654 -0.604 -2.365 1.00 0.00 H new ATOM 0 HA MET A 154 -2.217 1.422 -3.754 1.00 0.00 H new ATOM 0 HB2 MET A 154 -4.115 -0.307 -3.967 1.00 0.00 H new ATOM 0 HB3 MET A 154 -2.871 -0.283 -5.200 1.00 0.00 H new ATOM 0 HG2 MET A 154 -3.414 -2.578 -4.601 1.00 0.00 H new ATOM 0 HG3 MET A 154 -1.757 -2.215 -4.158 1.00 0.00 H new ATOM 0 HE1 MET A 154 -2.902 -4.761 -1.383 1.00 0.00 H new ATOM 0 HE2 MET A 154 -3.394 -4.747 -3.093 1.00 0.00 H new ATOM 0 HE3 MET A 154 -1.704 -4.407 -2.651 1.00 0.00 H new ATOM 220 N ALA A 155 -1.944 0.799 -0.904 1.00 0.00 N ATOM 221 CA ALA A 155 -2.351 0.855 0.498 1.00 0.00 C ATOM 222 C ALA A 155 -3.360 1.970 0.743 1.00 0.00 C ATOM 223 O ALA A 155 -4.187 1.882 1.651 1.00 0.00 O ATOM 224 CB ALA A 155 -1.136 1.028 1.390 1.00 0.00 C ATOM 0 H ALA A 155 -0.947 0.949 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 155 -2.838 -0.088 0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 155 -1.453 1.068 2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 155 -0.458 0.186 1.249 1.00 0.00 H new ATOM 0 HB3 ALA A 155 -0.623 1.954 1.131 1.00 0.00 H new ATOM 230 N ARG A 156 -3.286 3.019 -0.062 1.00 0.00 N ATOM 231 CA ARG A 156 -4.292 4.065 -0.028 1.00 0.00 C ATOM 232 C ARG A 156 -5.314 3.830 -1.123 1.00 0.00 C ATOM 233 O ARG A 156 -5.087 4.148 -2.291 1.00 0.00 O ATOM 234 CB ARG A 156 -3.682 5.472 -0.138 1.00 0.00 C ATOM 235 CG ARG A 156 -2.304 5.531 -0.781 1.00 0.00 C ATOM 236 CD ARG A 156 -2.323 5.224 -2.270 1.00 0.00 C ATOM 237 NE ARG A 156 -0.975 5.270 -2.835 1.00 0.00 N ATOM 238 CZ ARG A 156 -0.698 5.147 -4.133 1.00 0.00 C ATOM 239 NH1 ARG A 156 -1.672 4.944 -5.018 1.00 0.00 N ATOM 240 NH2 ARG A 156 0.559 5.227 -4.545 1.00 0.00 N ATOM 0 H ARG A 156 -2.542 3.167 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 156 -4.786 4.018 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 156 -4.361 6.101 -0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 156 -3.618 5.902 0.861 1.00 0.00 H new ATOM 0 HG2 ARG A 156 -1.881 6.524 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 156 -1.646 4.822 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 156 -2.756 4.238 -2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 156 -2.961 5.943 -2.784 1.00 0.00 H new ATOM 0 HE ARG A 156 -0.194 5.405 -2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 156 -2.641 4.881 -4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 156 -1.449 4.851 -6.009 1.00 0.00 H new ATOM 0 HH21 ARG A 156 1.308 5.382 -3.870 1.00 0.00 H new ATOM 0 HH22 ARG A 156 0.777 5.134 -5.537 1.00 0.00 H new ATOM 254 N TYR A 157 -6.421 3.234 -0.733 1.00 0.00 N ATOM 255 CA TYR A 157 -7.506 2.956 -1.652 1.00 0.00 C ATOM 256 C TYR A 157 -8.177 4.265 -2.058 1.00 0.00 C ATOM 257 O TYR A 157 -8.034 5.274 -1.360 1.00 0.00 O ATOM 258 CB TYR A 157 -8.510 1.999 -0.998 1.00 0.00 C ATOM 259 CG TYR A 157 -7.927 0.641 -0.668 1.00 0.00 C ATOM 260 CD1 TYR A 157 -7.307 0.404 0.553 1.00 0.00 C ATOM 261 CD2 TYR A 157 -7.989 -0.402 -1.583 1.00 0.00 C ATOM 262 CE1 TYR A 157 -6.765 -0.831 0.853 1.00 0.00 C ATOM 263 CE2 TYR A 157 -7.452 -1.643 -1.290 1.00 0.00 C ATOM 264 CZ TYR A 157 -6.839 -1.852 -0.072 1.00 0.00 C ATOM 265 OH TYR A 157 -6.300 -3.085 0.221 1.00 0.00 O ATOM 0 H TYR A 157 -6.594 2.930 0.225 1.00 0.00 H new ATOM 0 HA TYR A 157 -7.116 2.475 -2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 157 -8.890 2.454 -0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 157 -9.361 1.867 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 157 -7.248 1.200 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -8.464 -0.242 -2.539 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -6.286 -0.996 1.807 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -7.512 -2.444 -2.012 1.00 0.00 H new ATOM 0 HH TYR A 157 -6.438 -3.691 -0.537 1.00 0.00 H new ATOM 275 N PRO A 158 -8.890 4.272 -3.202 1.00 0.00 N ATOM 276 CA PRO A 158 -9.534 5.480 -3.746 1.00 0.00 C ATOM 277 C PRO A 158 -10.662 6.018 -2.860 1.00 0.00 C ATOM 278 O PRO A 158 -11.831 6.022 -3.251 1.00 0.00 O ATOM 279 CB PRO A 158 -10.097 5.016 -5.100 1.00 0.00 C ATOM 280 CG PRO A 158 -9.394 3.739 -5.404 1.00 0.00 C ATOM 281 CD PRO A 158 -9.109 3.107 -4.073 1.00 0.00 C ATOM 0 HA PRO A 158 -8.823 6.303 -3.818 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -11.176 4.868 -5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -9.915 5.759 -5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -10.013 3.089 -6.022 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -8.472 3.921 -5.957 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -9.943 2.495 -3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -8.233 2.460 -4.111 1.00 0.00 H new ATOM 289 N ASN A 159 -10.300 6.458 -1.662 1.00 0.00 N ATOM 290 CA ASN A 159 -11.247 7.069 -0.740 1.00 0.00 C ATOM 291 C ASN A 159 -10.653 8.341 -0.150 1.00 0.00 C ATOM 292 O ASN A 159 -11.348 9.339 0.037 1.00 0.00 O ATOM 293 CB ASN A 159 -11.614 6.114 0.404 1.00 0.00 C ATOM 294 CG ASN A 159 -12.114 4.763 -0.068 1.00 0.00 C ATOM 295 OD1 ASN A 159 -13.279 4.605 -0.432 1.00 0.00 O ATOM 296 ND2 ASN A 159 -11.246 3.768 -0.019 1.00 0.00 N ATOM 0 H ASN A 159 -9.347 6.402 -1.304 1.00 0.00 H new ATOM 0 HA ASN A 159 -12.151 7.302 -1.303 1.00 0.00 H new ATOM 0 HB2 ASN A 159 -10.739 5.967 1.038 1.00 0.00 H new ATOM 0 HB3 ASN A 159 -12.381 6.580 1.023 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -11.533 2.827 -0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -10.289 3.941 0.289 1.00 0.00 H new ATOM 303 N GLN A 160 -9.357 8.305 0.135 1.00 0.00 N ATOM 304 CA GLN A 160 -8.689 9.428 0.780 1.00 0.00 C ATOM 305 C GLN A 160 -7.896 10.247 -0.232 1.00 0.00 C ATOM 306 O GLN A 160 -7.950 9.984 -1.434 1.00 0.00 O ATOM 307 CB GLN A 160 -7.766 8.927 1.896 1.00 0.00 C ATOM 308 CG GLN A 160 -6.667 7.990 1.418 1.00 0.00 C ATOM 309 CD GLN A 160 -5.710 7.609 2.530 1.00 0.00 C ATOM 310 OE1 GLN A 160 -4.528 7.362 2.293 1.00 0.00 O ATOM 311 NE2 GLN A 160 -6.213 7.554 3.754 1.00 0.00 N ATOM 0 H GLN A 160 -8.749 7.512 -0.070 1.00 0.00 H new ATOM 0 HA GLN A 160 -9.453 10.072 1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 160 -7.309 9.786 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 160 -8.367 8.413 2.646 1.00 0.00 H new ATOM 0 HG2 GLN A 160 -7.117 7.088 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -6.111 8.468 0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 160 -7.198 7.766 3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 160 -5.615 7.300 4.540 1.00 0.00 H new ATOM 320 N VAL A 161 -7.169 11.247 0.259 1.00 0.00 N ATOM 321 CA VAL A 161 -6.333 12.074 -0.601 1.00 0.00 C ATOM 322 C VAL A 161 -5.015 11.362 -0.875 1.00 0.00 C ATOM 323 O VAL A 161 -4.689 10.373 -0.216 1.00 0.00 O ATOM 324 CB VAL A 161 -6.056 13.463 0.021 1.00 0.00 C ATOM 325 CG1 VAL A 161 -7.358 14.148 0.404 1.00 0.00 C ATOM 326 CG2 VAL A 161 -5.131 13.356 1.224 1.00 0.00 C ATOM 0 H VAL A 161 -7.143 11.503 1.246 1.00 0.00 H new ATOM 0 HA VAL A 161 -6.874 12.232 -1.534 1.00 0.00 H new ATOM 0 HB VAL A 161 -5.554 14.071 -0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 161 -7.141 15.123 0.840 1.00 0.00 H new ATOM 0 HG12 VAL A 161 -7.977 14.277 -0.484 1.00 0.00 H new ATOM 0 HG13 VAL A 161 -7.891 13.536 1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 161 -4.956 14.349 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 161 -5.592 12.723 1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 161 -4.181 12.919 0.915 1.00 0.00 H new ATOM 336 N TYR A 162 -4.247 11.859 -1.832 1.00 0.00 N ATOM 337 CA TYR A 162 -3.019 11.203 -2.214 1.00 0.00 C ATOM 338 C TYR A 162 -1.829 12.011 -1.731 1.00 0.00 C ATOM 339 O TYR A 162 -1.944 12.769 -0.766 1.00 0.00 O ATOM 340 CB TYR A 162 -2.992 11.001 -3.730 1.00 0.00 C ATOM 341 CG TYR A 162 -4.132 10.133 -4.217 1.00 0.00 C ATOM 342 CD1 TYR A 162 -4.092 8.754 -4.054 1.00 0.00 C ATOM 343 CD2 TYR A 162 -5.258 10.692 -4.811 1.00 0.00 C ATOM 344 CE1 TYR A 162 -5.136 7.955 -4.475 1.00 0.00 C ATOM 345 CE2 TYR A 162 -6.310 9.899 -5.230 1.00 0.00 C ATOM 346 CZ TYR A 162 -6.243 8.532 -5.059 1.00 0.00 C ATOM 347 OH TYR A 162 -7.289 7.739 -5.472 1.00 0.00 O ATOM 0 H TYR A 162 -4.456 12.711 -2.353 1.00 0.00 H new ATOM 0 HA TYR A 162 -2.963 10.221 -1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -3.041 11.971 -4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -2.044 10.545 -4.016 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -3.229 8.299 -3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 162 -5.312 11.762 -4.947 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -5.086 6.884 -4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 162 -7.179 10.347 -5.688 1.00 0.00 H new ATOM 0 HH TYR A 162 -7.991 8.301 -5.861 1.00 0.00 H new ATOM 357 N TYR A 163 -0.703 11.856 -2.399 1.00 0.00 N ATOM 358 CA TYR A 163 0.543 12.455 -1.966 1.00 0.00 C ATOM 359 C TYR A 163 0.463 13.971 -2.056 1.00 0.00 C ATOM 360 O TYR A 163 0.384 14.674 -1.048 1.00 0.00 O ATOM 361 CB TYR A 163 1.665 11.946 -2.856 1.00 0.00 C ATOM 362 CG TYR A 163 1.850 10.447 -2.818 1.00 0.00 C ATOM 363 CD1 TYR A 163 2.556 9.836 -1.786 1.00 0.00 C ATOM 364 CD2 TYR A 163 1.321 9.640 -3.818 1.00 0.00 C ATOM 365 CE1 TYR A 163 2.726 8.467 -1.756 1.00 0.00 C ATOM 366 CE2 TYR A 163 1.487 8.272 -3.791 1.00 0.00 C ATOM 367 CZ TYR A 163 2.190 7.690 -2.760 1.00 0.00 C ATOM 368 OH TYR A 163 2.351 6.324 -2.729 1.00 0.00 O ATOM 0 H TYR A 163 -0.627 11.311 -3.258 1.00 0.00 H new ATOM 0 HA TYR A 163 0.735 12.182 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 163 1.466 12.251 -3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 163 2.598 12.424 -2.556 1.00 0.00 H new ATOM 0 HD1 TYR A 163 2.977 10.442 -0.997 1.00 0.00 H new ATOM 0 HD2 TYR A 163 0.771 10.092 -4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 163 3.277 8.006 -0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 163 1.067 7.659 -4.575 1.00 0.00 H new ATOM 0 HH TYR A 163 1.807 5.947 -2.006 1.00 0.00 H new ATOM 378 N ARG A 164 0.483 14.453 -3.281 1.00 0.00 N ATOM 379 CA ARG A 164 0.333 15.866 -3.568 1.00 0.00 C ATOM 380 C ARG A 164 -0.945 16.151 -4.382 1.00 0.00 C ATOM 381 O ARG A 164 -1.559 17.197 -4.175 1.00 0.00 O ATOM 382 CB ARG A 164 1.565 16.394 -4.307 1.00 0.00 C ATOM 383 CG ARG A 164 2.862 16.218 -3.525 1.00 0.00 C ATOM 384 CD ARG A 164 2.802 16.919 -2.178 1.00 0.00 C ATOM 385 NE ARG A 164 3.995 16.671 -1.367 1.00 0.00 N ATOM 386 CZ ARG A 164 4.088 16.980 -0.073 1.00 0.00 C ATOM 387 NH1 ARG A 164 3.066 17.546 0.553 1.00 0.00 N ATOM 388 NH2 ARG A 164 5.207 16.732 0.593 1.00 0.00 N ATOM 0 H ARG A 164 0.604 13.873 -4.111 1.00 0.00 H new ATOM 0 HA ARG A 164 0.240 16.387 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 164 1.654 15.880 -5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 164 1.422 17.452 -4.526 1.00 0.00 H new ATOM 0 HG2 ARG A 164 3.056 15.156 -3.375 1.00 0.00 H new ATOM 0 HG3 ARG A 164 3.695 16.615 -4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 164 2.689 17.992 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 164 1.920 16.581 -1.634 1.00 0.00 H new ATOM 0 HE ARG A 164 4.801 16.237 -1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 164 2.205 17.747 0.045 1.00 0.00 H new ATOM 0 HH12 ARG A 164 3.141 17.781 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 164 6.000 16.304 0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 164 5.275 16.970 1.583 1.00 0.00 H new ATOM 402 N PRO A 165 -1.351 15.243 -5.331 1.00 0.00 N ATOM 403 CA PRO A 165 -2.599 15.363 -6.101 1.00 0.00 C ATOM 404 C PRO A 165 -3.743 16.075 -5.380 1.00 0.00 C ATOM 405 O PRO A 165 -4.169 17.154 -5.792 1.00 0.00 O ATOM 406 CB PRO A 165 -2.949 13.903 -6.353 1.00 0.00 C ATOM 407 CG PRO A 165 -1.629 13.243 -6.563 1.00 0.00 C ATOM 408 CD PRO A 165 -0.610 14.048 -5.790 1.00 0.00 C ATOM 0 HA PRO A 165 -2.459 15.979 -6.990 1.00 0.00 H new ATOM 0 HB2 PRO A 165 -3.481 13.469 -5.507 1.00 0.00 H new ATOM 0 HB3 PRO A 165 -3.593 13.792 -7.225 1.00 0.00 H new ATOM 0 HG2 PRO A 165 -1.653 12.211 -6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 165 -1.376 13.214 -7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 165 -0.212 13.481 -4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 165 0.237 14.324 -6.418 1.00 0.00 H new ATOM 416 N VAL A 166 -4.235 15.481 -4.304 1.00 0.00 N ATOM 417 CA VAL A 166 -5.338 16.070 -3.564 1.00 0.00 C ATOM 418 C VAL A 166 -4.853 16.601 -2.223 1.00 0.00 C ATOM 419 O VAL A 166 -4.565 15.828 -1.307 1.00 0.00 O ATOM 420 CB VAL A 166 -6.488 15.065 -3.330 1.00 0.00 C ATOM 421 CG1 VAL A 166 -7.699 15.764 -2.733 1.00 0.00 C ATOM 422 CG2 VAL A 166 -6.863 14.361 -4.624 1.00 0.00 C ATOM 0 H VAL A 166 -3.891 14.598 -3.926 1.00 0.00 H new ATOM 0 HA VAL A 166 -5.725 16.889 -4.170 1.00 0.00 H new ATOM 0 HB VAL A 166 -6.141 14.313 -2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 166 -8.497 15.039 -2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 166 -7.425 16.214 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 166 -8.044 16.541 -3.415 1.00 0.00 H new ATOM 0 HG21 VAL A 166 -7.675 13.659 -4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 166 -7.186 15.098 -5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 166 -5.998 13.821 -5.008 1.00 0.00 H new ATOM 432 N CYS A 167 -4.738 17.914 -2.131 1.00 0.00 N ATOM 433 CA CYS A 167 -4.315 18.575 -0.907 1.00 0.00 C ATOM 434 C CYS A 167 -4.917 19.969 -0.847 1.00 0.00 C ATOM 435 O CYS A 167 -4.326 20.898 -1.436 1.00 0.00 O ATOM 436 CB CYS A 167 -2.786 18.665 -0.823 1.00 0.00 C ATOM 437 SG CYS A 167 -1.942 17.068 -0.752 1.00 0.00 S ATOM 438 OXT CYS A 167 -5.988 20.134 -0.229 1.00 0.00 O ATOM 0 H CYS A 167 -4.935 18.553 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 167 -4.666 17.985 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 167 -2.419 19.217 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 167 -2.517 19.243 0.061 1.00 0.00 H new ATOM 0 HG CYS A 167 -2.810 16.111 -0.898 1.00 0.00 H new TER 444 CYS A 167