USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 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= -0.205 K(o=-0.21,f=-2.7!) 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=-0.66) USER MOD Single : A 154 MET CE :methyl 161:sc= -0.159 (180deg=-0.661) USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 159 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 160 GLN : amide:sc= -0.0634 X(o=-0.063,f=-0.082) USER MOD Single : A 162 TYR OH : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 167 CYS SG : rot 180:sc= -0.116 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 15.910 -1.188 -2.258 1.00 0.00 N ATOM 2 CA GLY A 142 16.725 -1.330 -3.490 1.00 0.00 C ATOM 3 C GLY A 142 16.725 -2.753 -4.019 1.00 0.00 C ATOM 4 O GLY A 142 17.706 -3.207 -4.608 1.00 0.00 O ATOM 0 HA2 GLY A 142 16.339 -0.659 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 142 17.750 -1.022 -3.283 1.00 0.00 H new ATOM 10 N ASN A 143 15.617 -3.453 -3.814 1.00 0.00 N ATOM 11 CA ASN A 143 15.483 -4.843 -4.230 1.00 0.00 C ATOM 12 C ASN A 143 14.013 -5.244 -4.145 1.00 0.00 C ATOM 13 O ASN A 143 13.301 -5.254 -5.147 1.00 0.00 O ATOM 14 CB ASN A 143 16.345 -5.754 -3.340 1.00 0.00 C ATOM 15 CG ASN A 143 16.481 -7.171 -3.875 1.00 0.00 C ATOM 16 OD1 ASN A 143 15.591 -7.692 -4.544 1.00 0.00 O ATOM 17 ND2 ASN A 143 17.609 -7.803 -3.588 1.00 0.00 N ATOM 0 H ASN A 143 14.788 -3.075 -3.356 1.00 0.00 H new ATOM 0 HA ASN A 143 15.830 -4.953 -5.257 1.00 0.00 H new ATOM 0 HB2 ASN A 143 17.338 -5.316 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 143 15.909 -5.791 -2.342 1.00 0.00 H new ATOM 0 HD21 ASN A 143 17.761 -8.754 -3.925 1.00 0.00 H new ATOM 0 HD22 ASN A 143 18.326 -7.339 -3.030 1.00 0.00 H new ATOM 24 N ASP A 144 13.564 -5.544 -2.934 1.00 0.00 N ATOM 25 CA ASP A 144 12.160 -5.843 -2.678 1.00 0.00 C ATOM 26 C ASP A 144 11.773 -5.283 -1.313 1.00 0.00 C ATOM 27 O ASP A 144 10.698 -5.547 -0.784 1.00 0.00 O ATOM 28 CB ASP A 144 11.921 -7.358 -2.727 1.00 0.00 C ATOM 29 CG ASP A 144 10.455 -7.733 -2.619 1.00 0.00 C ATOM 30 OD1 ASP A 144 9.701 -7.495 -3.584 1.00 0.00 O ATOM 31 OD2 ASP A 144 10.046 -8.268 -1.565 1.00 0.00 O ATOM 0 H ASP A 144 14.158 -5.587 -2.106 1.00 0.00 H new ATOM 0 HA ASP A 144 11.541 -5.379 -3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 144 12.323 -7.753 -3.660 1.00 0.00 H new ATOM 0 HB3 ASP A 144 12.472 -7.833 -1.916 1.00 0.00 H new ATOM 36 N TYR A 145 12.656 -4.463 -0.764 1.00 0.00 N ATOM 37 CA TYR A 145 12.501 -3.947 0.587 1.00 0.00 C ATOM 38 C TYR A 145 12.272 -2.448 0.518 1.00 0.00 C ATOM 39 O TYR A 145 12.695 -1.694 1.394 1.00 0.00 O ATOM 40 CB TYR A 145 13.755 -4.243 1.412 1.00 0.00 C ATOM 41 CG TYR A 145 14.192 -5.692 1.376 1.00 0.00 C ATOM 42 CD1 TYR A 145 15.080 -6.139 0.409 1.00 0.00 C ATOM 43 CD2 TYR A 145 13.727 -6.608 2.312 1.00 0.00 C ATOM 44 CE1 TYR A 145 15.494 -7.454 0.374 1.00 0.00 C ATOM 45 CE2 TYR A 145 14.135 -7.927 2.281 1.00 0.00 C ATOM 46 CZ TYR A 145 15.018 -8.345 1.312 1.00 0.00 C ATOM 47 OH TYR A 145 15.435 -9.657 1.281 1.00 0.00 O ATOM 0 H TYR A 145 13.497 -4.138 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 145 11.649 -4.430 1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 145 14.572 -3.619 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 145 13.572 -3.956 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 145 15.454 -5.445 -0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 145 13.036 -6.283 3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 145 16.188 -7.784 -0.385 1.00 0.00 H new ATOM 0 HE2 TYR A 145 13.763 -8.627 3.014 1.00 0.00 H new ATOM 0 HH TYR A 145 15.008 -10.153 2.010 1.00 0.00 H new ATOM 57 N GLU A 146 11.582 -2.038 -0.533 1.00 0.00 N ATOM 58 CA GLU A 146 11.410 -0.629 -0.857 1.00 0.00 C ATOM 59 C GLU A 146 10.505 0.070 0.158 1.00 0.00 C ATOM 60 O GLU A 146 9.981 -0.556 1.080 1.00 0.00 O ATOM 61 CB GLU A 146 10.820 -0.489 -2.260 1.00 0.00 C ATOM 62 CG GLU A 146 11.388 -1.478 -3.268 1.00 0.00 C ATOM 63 CD GLU A 146 12.902 -1.461 -3.341 1.00 0.00 C ATOM 64 OE1 GLU A 146 13.460 -0.618 -4.066 1.00 0.00 O ATOM 65 OE2 GLU A 146 13.545 -2.298 -2.672 1.00 0.00 O ATOM 0 H GLU A 146 11.124 -2.672 -1.187 1.00 0.00 H new ATOM 0 HA GLU A 146 12.389 -0.152 -0.821 1.00 0.00 H new ATOM 0 HB2 GLU A 146 9.740 -0.622 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 146 10.999 0.524 -2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 146 11.056 -2.483 -3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 146 10.982 -1.254 -4.254 1.00 0.00 H new ATOM 72 N ASP A 147 10.295 1.365 -0.035 1.00 0.00 N ATOM 73 CA ASP A 147 9.516 2.167 0.895 1.00 0.00 C ATOM 74 C ASP A 147 8.614 3.109 0.122 1.00 0.00 C ATOM 75 O ASP A 147 7.524 3.452 0.563 1.00 0.00 O ATOM 76 CB ASP A 147 10.449 2.952 1.819 1.00 0.00 C ATOM 77 CG ASP A 147 11.091 4.148 1.148 1.00 0.00 C ATOM 78 OD1 ASP A 147 11.945 3.947 0.257 1.00 0.00 O ATOM 79 OD2 ASP A 147 10.748 5.291 1.506 1.00 0.00 O ATOM 0 H ASP A 147 10.657 1.885 -0.834 1.00 0.00 H new ATOM 0 HA ASP A 147 8.897 1.512 1.508 1.00 0.00 H new ATOM 0 HB2 ASP A 147 9.886 3.291 2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 147 11.231 2.286 2.185 1.00 0.00 H new ATOM 84 N ARG A 148 9.074 3.505 -1.051 1.00 0.00 N ATOM 85 CA ARG A 148 8.290 4.368 -1.921 1.00 0.00 C ATOM 86 C ARG A 148 8.026 3.682 -3.250 1.00 0.00 C ATOM 87 O ARG A 148 7.442 4.259 -4.162 1.00 0.00 O ATOM 88 CB ARG A 148 8.982 5.716 -2.144 1.00 0.00 C ATOM 89 CG ARG A 148 9.077 6.569 -0.893 1.00 0.00 C ATOM 90 CD ARG A 148 7.699 6.901 -0.337 1.00 0.00 C ATOM 91 NE ARG A 148 7.783 7.553 0.969 1.00 0.00 N ATOM 92 CZ ARG A 148 6.765 7.645 1.827 1.00 0.00 C ATOM 93 NH1 ARG A 148 5.558 7.207 1.486 1.00 0.00 N ATOM 94 NH2 ARG A 148 6.950 8.201 3.019 1.00 0.00 N ATOM 0 H ARG A 148 9.986 3.244 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 148 7.337 4.560 -1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 148 9.986 5.539 -2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 148 8.440 6.270 -2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 148 9.659 6.043 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 148 9.611 7.492 -1.120 1.00 0.00 H new ATOM 0 HD2 ARG A 148 7.173 7.552 -1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 148 7.112 5.987 -0.250 1.00 0.00 H new ATOM 0 HE ARG A 148 8.676 7.963 1.242 1.00 0.00 H new ATOM 0 HH11 ARG A 148 5.406 6.798 0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 148 4.784 7.280 2.146 1.00 0.00 H new ATOM 0 HH21 ARG A 148 7.870 8.557 3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 148 6.172 8.272 3.675 1.00 0.00 H new ATOM 108 N TYR A 149 8.471 2.448 -3.347 1.00 0.00 N ATOM 109 CA TYR A 149 8.113 1.586 -4.457 1.00 0.00 C ATOM 110 C TYR A 149 7.248 0.453 -3.923 1.00 0.00 C ATOM 111 O TYR A 149 6.341 -0.042 -4.591 1.00 0.00 O ATOM 112 CB TYR A 149 9.378 1.037 -5.109 1.00 0.00 C ATOM 113 CG TYR A 149 9.132 0.136 -6.297 1.00 0.00 C ATOM 114 CD1 TYR A 149 8.862 0.663 -7.553 1.00 0.00 C ATOM 115 CD2 TYR A 149 9.180 -1.246 -6.163 1.00 0.00 C ATOM 116 CE1 TYR A 149 8.645 -0.163 -8.637 1.00 0.00 C ATOM 117 CE2 TYR A 149 8.963 -2.075 -7.242 1.00 0.00 C ATOM 118 CZ TYR A 149 8.697 -1.530 -8.475 1.00 0.00 C ATOM 119 OH TYR A 149 8.478 -2.355 -9.550 1.00 0.00 O ATOM 0 H TYR A 149 9.089 2.013 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 149 7.557 2.144 -5.211 1.00 0.00 H new ATOM 0 HB2 TYR A 149 10.000 1.874 -5.427 1.00 0.00 H new ATOM 0 HB3 TYR A 149 9.946 0.484 -4.361 1.00 0.00 H new ATOM 0 HD1 TYR A 149 8.821 1.734 -7.683 1.00 0.00 H new ATOM 0 HD2 TYR A 149 9.391 -1.678 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 149 8.435 0.260 -9.608 1.00 0.00 H new ATOM 0 HE2 TYR A 149 9.002 -3.147 -7.119 1.00 0.00 H new ATOM 0 HH TYR A 149 8.552 -3.290 -9.265 1.00 0.00 H new ATOM 129 N TYR A 150 7.531 0.085 -2.681 1.00 0.00 N ATOM 130 CA TYR A 150 6.803 -0.964 -1.985 1.00 0.00 C ATOM 131 C TYR A 150 5.488 -0.433 -1.427 1.00 0.00 C ATOM 132 O TYR A 150 4.516 -1.172 -1.278 1.00 0.00 O ATOM 133 CB TYR A 150 7.676 -1.498 -0.846 1.00 0.00 C ATOM 134 CG TYR A 150 6.985 -2.456 0.100 1.00 0.00 C ATOM 135 CD1 TYR A 150 6.897 -3.814 -0.183 1.00 0.00 C ATOM 136 CD2 TYR A 150 6.429 -1.997 1.289 1.00 0.00 C ATOM 137 CE1 TYR A 150 6.271 -4.683 0.689 1.00 0.00 C ATOM 138 CE2 TYR A 150 5.804 -2.861 2.165 1.00 0.00 C ATOM 139 CZ TYR A 150 5.727 -4.202 1.859 1.00 0.00 C ATOM 140 OH TYR A 150 5.102 -5.064 2.730 1.00 0.00 O ATOM 0 H TYR A 150 8.275 0.508 -2.127 1.00 0.00 H new ATOM 0 HA TYR A 150 6.572 -1.765 -2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 150 8.542 -2.000 -1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 150 8.052 -0.652 -0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 150 7.325 -4.195 -1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 150 6.487 -0.946 1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 150 6.208 -5.735 0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 150 5.378 -2.488 3.085 1.00 0.00 H new ATOM 0 HH TYR A 150 4.775 -4.564 3.507 1.00 0.00 H new ATOM 150 N ARG A 151 5.484 0.863 -1.123 1.00 0.00 N ATOM 151 CA ARG A 151 4.356 1.517 -0.457 1.00 0.00 C ATOM 152 C ARG A 151 3.033 1.360 -1.213 1.00 0.00 C ATOM 153 O ARG A 151 2.986 0.890 -2.347 1.00 0.00 O ATOM 154 CB ARG A 151 4.653 3.016 -0.244 1.00 0.00 C ATOM 155 CG ARG A 151 4.020 3.966 -1.269 1.00 0.00 C ATOM 156 CD ARG A 151 4.838 4.108 -2.549 1.00 0.00 C ATOM 157 NE ARG A 151 4.848 2.894 -3.374 1.00 0.00 N ATOM 158 CZ ARG A 151 4.114 2.739 -4.483 1.00 0.00 C ATOM 159 NH1 ARG A 151 3.280 3.689 -4.875 1.00 0.00 N ATOM 160 NH2 ARG A 151 4.204 1.626 -5.199 1.00 0.00 N ATOM 0 H ARG A 151 6.261 1.490 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 151 4.238 1.016 0.504 1.00 0.00 H new ATOM 0 HB2 ARG A 151 4.307 3.299 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 151 5.733 3.160 -0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 151 3.023 3.604 -1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 151 3.896 4.949 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 151 4.438 4.934 -3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 151 5.864 4.369 -2.288 1.00 0.00 H new ATOM 0 HE ARG A 151 5.450 2.123 -3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 151 3.193 4.547 -4.331 1.00 0.00 H new ATOM 0 HH12 ARG A 151 2.725 3.563 -5.721 1.00 0.00 H new ATOM 0 HH21 ARG A 151 4.836 0.881 -4.906 1.00 0.00 H new ATOM 0 HH22 ARG A 151 3.641 1.515 -6.043 1.00 0.00 H new ATOM 174 N GLU A 152 1.963 1.770 -0.549 1.00 0.00 N ATOM 175 CA GLU A 152 0.643 1.833 -1.154 1.00 0.00 C ATOM 176 C GLU A 152 0.407 3.272 -1.610 1.00 0.00 C ATOM 177 O GLU A 152 0.450 3.582 -2.801 1.00 0.00 O ATOM 178 CB GLU A 152 -0.410 1.372 -0.129 1.00 0.00 C ATOM 179 CG GLU A 152 -1.825 1.225 -0.671 1.00 0.00 C ATOM 180 CD GLU A 152 -2.571 2.538 -0.743 1.00 0.00 C ATOM 181 OE1 GLU A 152 -2.517 3.309 0.237 1.00 0.00 O ATOM 182 OE2 GLU A 152 -3.219 2.803 -1.773 1.00 0.00 O ATOM 0 H GLU A 152 1.986 2.069 0.426 1.00 0.00 H new ATOM 0 HA GLU A 152 0.566 1.172 -2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -0.096 0.414 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -0.427 2.085 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -1.782 0.783 -1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -2.380 0.533 -0.038 1.00 0.00 H new ATOM 189 N ASN A 153 0.187 4.148 -0.645 1.00 0.00 N ATOM 190 CA ASN A 153 0.216 5.586 -0.871 1.00 0.00 C ATOM 191 C ASN A 153 1.026 6.212 0.250 1.00 0.00 C ATOM 192 O ASN A 153 2.043 6.868 0.019 1.00 0.00 O ATOM 193 CB ASN A 153 -1.202 6.172 -0.916 1.00 0.00 C ATOM 194 CG ASN A 153 -1.213 7.671 -1.178 1.00 0.00 C ATOM 195 OD1 ASN A 153 -0.303 8.214 -1.808 1.00 0.00 O ATOM 196 ND2 ASN A 153 -2.249 8.347 -0.703 1.00 0.00 N ATOM 0 H ASN A 153 -0.017 3.884 0.319 1.00 0.00 H new ATOM 0 HA ASN A 153 0.674 5.802 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -1.774 5.668 -1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -1.704 5.970 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 153 -2.314 9.354 -0.854 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -2.982 7.861 -0.186 1.00 0.00 H new ATOM 203 N MET A 154 0.570 5.976 1.467 1.00 0.00 N ATOM 204 CA MET A 154 1.341 6.265 2.661 1.00 0.00 C ATOM 205 C MET A 154 1.344 5.016 3.528 1.00 0.00 C ATOM 206 O MET A 154 0.320 4.342 3.639 1.00 0.00 O ATOM 207 CB MET A 154 0.745 7.443 3.435 1.00 0.00 C ATOM 208 CG MET A 154 0.748 8.756 2.665 1.00 0.00 C ATOM 209 SD MET A 154 -0.003 10.108 3.594 1.00 0.00 S ATOM 210 CE MET A 154 1.084 10.190 5.014 1.00 0.00 C ATOM 0 H MET A 154 -0.350 5.577 1.655 1.00 0.00 H new ATOM 0 HA MET A 154 2.357 6.543 2.381 1.00 0.00 H new ATOM 0 HB2 MET A 154 -0.280 7.200 3.714 1.00 0.00 H new ATOM 0 HB3 MET A 154 1.304 7.576 4.361 1.00 0.00 H new ATOM 0 HG2 MET A 154 1.774 9.021 2.411 1.00 0.00 H new ATOM 0 HG3 MET A 154 0.211 8.623 1.726 1.00 0.00 H new ATOM 0 HE1 MET A 154 0.973 11.159 5.501 1.00 0.00 H new ATOM 0 HE2 MET A 154 0.825 9.398 5.717 1.00 0.00 H new ATOM 0 HE3 MET A 154 2.117 10.063 4.689 1.00 0.00 H new ATOM 220 N ALA A 155 2.481 4.693 4.123 1.00 0.00 N ATOM 221 CA ALA A 155 2.606 3.465 4.897 1.00 0.00 C ATOM 222 C ALA A 155 1.992 3.623 6.283 1.00 0.00 C ATOM 223 O ALA A 155 2.695 3.837 7.274 1.00 0.00 O ATOM 224 CB ALA A 155 4.058 3.025 4.996 1.00 0.00 C ATOM 0 H ALA A 155 3.328 5.260 4.086 1.00 0.00 H new ATOM 0 HA ALA A 155 2.053 2.686 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 155 4.121 2.106 5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 155 4.454 2.848 3.996 1.00 0.00 H new ATOM 0 HB3 ALA A 155 4.642 3.805 5.484 1.00 0.00 H new ATOM 230 N ARG A 156 0.674 3.548 6.337 1.00 0.00 N ATOM 231 CA ARG A 156 -0.046 3.600 7.592 1.00 0.00 C ATOM 232 C ARG A 156 -1.294 2.732 7.521 1.00 0.00 C ATOM 233 O ARG A 156 -2.098 2.833 6.590 1.00 0.00 O ATOM 234 CB ARG A 156 -0.389 5.057 7.987 1.00 0.00 C ATOM 235 CG ARG A 156 -1.159 5.860 6.934 1.00 0.00 C ATOM 236 CD ARG A 156 -2.663 5.637 7.031 1.00 0.00 C ATOM 237 NE ARG A 156 -3.421 6.491 6.115 1.00 0.00 N ATOM 238 CZ ARG A 156 -4.338 6.039 5.261 1.00 0.00 C ATOM 239 NH1 ARG A 156 -4.558 4.734 5.147 1.00 0.00 N ATOM 240 NH2 ARG A 156 -5.019 6.901 4.513 1.00 0.00 N ATOM 0 H ARG A 156 0.077 3.450 5.515 1.00 0.00 H new ATOM 0 HA ARG A 156 0.601 3.202 8.374 1.00 0.00 H new ATOM 0 HB2 ARG A 156 -0.976 5.038 8.905 1.00 0.00 H new ATOM 0 HB3 ARG A 156 0.539 5.582 8.213 1.00 0.00 H new ATOM 0 HG2 ARG A 156 -0.941 6.921 7.057 1.00 0.00 H new ATOM 0 HG3 ARG A 156 -0.814 5.577 5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 156 -2.886 4.592 6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 156 -2.989 5.828 8.053 1.00 0.00 H new ATOM 0 HE ARG A 156 -3.236 7.494 6.132 1.00 0.00 H new ATOM 0 HH11 ARG A 156 -4.024 4.075 5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 156 -5.261 4.391 4.492 1.00 0.00 H new ATOM 0 HH21 ARG A 156 -4.838 7.901 4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 156 -5.723 6.562 3.857 1.00 0.00 H new ATOM 254 N TYR A 157 -1.416 1.843 8.484 1.00 0.00 N ATOM 255 CA TYR A 157 -2.620 1.047 8.647 1.00 0.00 C ATOM 256 C TYR A 157 -3.617 1.832 9.489 1.00 0.00 C ATOM 257 O TYR A 157 -3.210 2.718 10.243 1.00 0.00 O ATOM 258 CB TYR A 157 -2.289 -0.306 9.295 1.00 0.00 C ATOM 259 CG TYR A 157 -1.491 -0.213 10.582 1.00 0.00 C ATOM 260 CD1 TYR A 157 -0.110 -0.057 10.553 1.00 0.00 C ATOM 261 CD2 TYR A 157 -2.117 -0.292 11.822 1.00 0.00 C ATOM 262 CE1 TYR A 157 0.623 0.018 11.720 1.00 0.00 C ATOM 263 CE2 TYR A 157 -1.386 -0.218 12.995 1.00 0.00 C ATOM 264 CZ TYR A 157 -0.016 -0.063 12.936 1.00 0.00 C ATOM 265 OH TYR A 157 0.718 0.010 14.096 1.00 0.00 O ATOM 0 H TYR A 157 -0.690 1.650 9.174 1.00 0.00 H new ATOM 0 HA TYR A 157 -3.061 0.840 7.672 1.00 0.00 H new ATOM 0 HB2 TYR A 157 -3.221 -0.834 9.498 1.00 0.00 H new ATOM 0 HB3 TYR A 157 -1.730 -0.909 8.580 1.00 0.00 H new ATOM 0 HD1 TYR A 157 0.398 0.007 9.602 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -3.189 -0.413 11.870 1.00 0.00 H new ATOM 0 HE1 TYR A 157 1.695 0.140 11.679 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -1.885 -0.281 13.951 1.00 0.00 H new ATOM 0 HH TYR A 157 0.118 -0.062 14.868 1.00 0.00 H new ATOM 275 N PRO A 158 -4.926 1.557 9.342 1.00 0.00 N ATOM 276 CA PRO A 158 -5.976 2.249 10.098 1.00 0.00 C ATOM 277 C PRO A 158 -5.678 2.306 11.596 1.00 0.00 C ATOM 278 O PRO A 158 -5.790 1.302 12.307 1.00 0.00 O ATOM 279 CB PRO A 158 -7.243 1.422 9.827 1.00 0.00 C ATOM 280 CG PRO A 158 -6.792 0.206 9.082 1.00 0.00 C ATOM 281 CD PRO A 158 -5.498 0.571 8.418 1.00 0.00 C ATOM 0 HA PRO A 158 -6.068 3.290 9.789 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -7.736 1.147 10.759 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -7.964 1.993 9.241 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -6.656 -0.637 9.760 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -7.536 -0.095 8.344 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -4.847 -0.295 8.297 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -5.657 0.992 7.425 1.00 0.00 H new ATOM 289 N ASN A 159 -5.280 3.488 12.055 1.00 0.00 N ATOM 290 CA ASN A 159 -4.903 3.696 13.445 1.00 0.00 C ATOM 291 C ASN A 159 -5.161 5.145 13.843 1.00 0.00 C ATOM 292 O ASN A 159 -6.158 5.448 14.499 1.00 0.00 O ATOM 293 CB ASN A 159 -3.429 3.350 13.661 1.00 0.00 C ATOM 294 CG ASN A 159 -2.995 3.506 15.107 1.00 0.00 C ATOM 295 OD1 ASN A 159 -3.862 3.132 16.039 1.00 0.00 O flip ATOM 296 ND2 ASN A 159 -1.878 3.939 15.382 1.00 0.00 N flip ATOM 0 H ASN A 159 -5.210 4.324 11.475 1.00 0.00 H new ATOM 0 HA ASN A 159 -5.508 3.039 14.070 1.00 0.00 H new ATOM 0 HB2 ASN A 159 -3.251 2.323 13.342 1.00 0.00 H new ATOM 0 HB3 ASN A 159 -2.814 3.991 13.030 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -1.240 4.216 14.636 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -1.589 4.021 16.357 1.00 0.00 H new ATOM 303 N GLN A 160 -4.272 6.044 13.424 1.00 0.00 N ATOM 304 CA GLN A 160 -4.456 7.466 13.690 1.00 0.00 C ATOM 305 C GLN A 160 -5.589 7.982 12.822 1.00 0.00 C ATOM 306 O GLN A 160 -6.532 8.618 13.291 1.00 0.00 O ATOM 307 CB GLN A 160 -3.172 8.245 13.404 1.00 0.00 C ATOM 308 CG GLN A 160 -1.987 7.820 14.259 1.00 0.00 C ATOM 309 CD GLN A 160 -2.207 8.065 15.739 1.00 0.00 C ATOM 310 OE1 GLN A 160 -2.698 7.198 16.461 1.00 0.00 O ATOM 311 NE2 GLN A 160 -1.841 9.250 16.200 1.00 0.00 N ATOM 0 H GLN A 160 -3.425 5.814 12.904 1.00 0.00 H new ATOM 0 HA GLN A 160 -4.701 7.606 14.743 1.00 0.00 H new ATOM 0 HB2 GLN A 160 -2.911 8.122 12.353 1.00 0.00 H new ATOM 0 HB3 GLN A 160 -3.360 9.307 13.564 1.00 0.00 H new ATOM 0 HG2 GLN A 160 -1.791 6.760 14.097 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -1.099 8.362 13.935 1.00 0.00 H new ATOM 0 HE21 GLN A 160 -1.438 9.941 15.567 1.00 0.00 H new ATOM 0 HE22 GLN A 160 -1.962 9.473 17.188 1.00 0.00 H new ATOM 320 N VAL A 161 -5.476 7.688 11.548 1.00 0.00 N ATOM 321 CA VAL A 161 -6.559 7.882 10.608 1.00 0.00 C ATOM 322 C VAL A 161 -7.049 6.499 10.187 1.00 0.00 C ATOM 323 O VAL A 161 -6.274 5.539 10.216 1.00 0.00 O ATOM 324 CB VAL A 161 -6.105 8.712 9.379 1.00 0.00 C ATOM 325 CG1 VAL A 161 -4.993 8.000 8.629 1.00 0.00 C ATOM 326 CG2 VAL A 161 -7.277 9.016 8.455 1.00 0.00 C ATOM 0 H VAL A 161 -4.627 7.306 11.131 1.00 0.00 H new ATOM 0 HA VAL A 161 -7.365 8.447 11.076 1.00 0.00 H new ATOM 0 HB VAL A 161 -5.715 9.663 9.743 1.00 0.00 H new ATOM 0 HG11 VAL A 161 -4.690 8.600 7.771 1.00 0.00 H new ATOM 0 HG12 VAL A 161 -4.139 7.859 9.292 1.00 0.00 H new ATOM 0 HG13 VAL A 161 -5.350 7.029 8.285 1.00 0.00 H new ATOM 0 HG21 VAL A 161 -6.927 9.599 7.603 1.00 0.00 H new ATOM 0 HG22 VAL A 161 -7.713 8.082 8.101 1.00 0.00 H new ATOM 0 HG23 VAL A 161 -8.031 9.585 8.999 1.00 0.00 H new ATOM 336 N TYR A 162 -8.315 6.378 9.826 1.00 0.00 N ATOM 337 CA TYR A 162 -8.878 5.079 9.523 1.00 0.00 C ATOM 338 C TYR A 162 -8.715 4.823 8.038 1.00 0.00 C ATOM 339 O TYR A 162 -8.002 3.913 7.620 1.00 0.00 O ATOM 340 CB TYR A 162 -10.357 5.034 9.933 1.00 0.00 C ATOM 341 CG TYR A 162 -10.859 3.641 10.244 1.00 0.00 C ATOM 342 CD1 TYR A 162 -10.620 3.072 11.487 1.00 0.00 C ATOM 343 CD2 TYR A 162 -11.567 2.897 9.306 1.00 0.00 C ATOM 344 CE1 TYR A 162 -11.070 1.805 11.791 1.00 0.00 C ATOM 345 CE2 TYR A 162 -12.021 1.625 9.605 1.00 0.00 C ATOM 346 CZ TYR A 162 -11.768 1.086 10.848 1.00 0.00 C ATOM 347 OH TYR A 162 -12.219 -0.176 11.157 1.00 0.00 O ATOM 0 H TYR A 162 -8.966 7.158 9.737 1.00 0.00 H new ATOM 0 HA TYR A 162 -8.359 4.301 10.083 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -10.502 5.667 10.809 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -10.961 5.458 9.130 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -10.071 3.632 12.230 1.00 0.00 H new ATOM 0 HD2 TYR A 162 -11.765 3.318 8.331 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -10.876 1.379 12.764 1.00 0.00 H new ATOM 0 HE2 TYR A 162 -12.571 1.057 8.869 1.00 0.00 H new ATOM 0 HH TYR A 162 -12.694 -0.551 10.387 1.00 0.00 H new ATOM 357 N TYR A 163 -9.359 5.671 7.258 1.00 0.00 N ATOM 358 CA TYR A 163 -9.247 5.661 5.812 1.00 0.00 C ATOM 359 C TYR A 163 -9.545 7.054 5.297 1.00 0.00 C ATOM 360 O TYR A 163 -8.643 7.825 4.983 1.00 0.00 O ATOM 361 CB TYR A 163 -10.223 4.661 5.194 1.00 0.00 C ATOM 362 CG TYR A 163 -9.742 3.228 5.231 1.00 0.00 C ATOM 363 CD1 TYR A 163 -8.771 2.784 4.345 1.00 0.00 C ATOM 364 CD2 TYR A 163 -10.250 2.327 6.158 1.00 0.00 C ATOM 365 CE1 TYR A 163 -8.317 1.482 4.384 1.00 0.00 C ATOM 366 CE2 TYR A 163 -9.802 1.021 6.200 1.00 0.00 C ATOM 367 CZ TYR A 163 -8.834 0.605 5.311 1.00 0.00 C ATOM 368 OH TYR A 163 -8.371 -0.690 5.354 1.00 0.00 O ATOM 0 H TYR A 163 -9.982 6.395 7.616 1.00 0.00 H new ATOM 0 HA TYR A 163 -8.237 5.360 5.533 1.00 0.00 H new ATOM 0 HB2 TYR A 163 -11.176 4.727 5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 163 -10.410 4.944 4.158 1.00 0.00 H new ATOM 0 HD1 TYR A 163 -8.365 3.468 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 163 -11.007 2.652 6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 163 -7.559 1.152 3.690 1.00 0.00 H new ATOM 0 HE2 TYR A 163 -10.207 0.330 6.925 1.00 0.00 H new ATOM 0 HH TYR A 163 -8.836 -1.180 6.064 1.00 0.00 H new ATOM 378 N ARG A 164 -10.826 7.363 5.227 1.00 0.00 N ATOM 379 CA ARG A 164 -11.275 8.720 5.012 1.00 0.00 C ATOM 380 C ARG A 164 -11.648 9.349 6.360 1.00 0.00 C ATOM 381 O ARG A 164 -11.267 10.487 6.635 1.00 0.00 O ATOM 382 CB ARG A 164 -12.456 8.762 4.039 1.00 0.00 C ATOM 383 CG ARG A 164 -12.183 8.042 2.729 1.00 0.00 C ATOM 384 CD ARG A 164 -13.329 8.205 1.747 1.00 0.00 C ATOM 385 NE ARG A 164 -13.419 9.571 1.239 1.00 0.00 N ATOM 386 CZ ARG A 164 -14.419 10.026 0.490 1.00 0.00 C ATOM 387 NH1 ARG A 164 -15.466 9.251 0.228 1.00 0.00 N ATOM 388 NH2 ARG A 164 -14.372 11.262 0.009 1.00 0.00 N ATOM 0 H ARG A 164 -11.580 6.682 5.317 1.00 0.00 H new ATOM 0 HA ARG A 164 -10.466 9.296 4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 164 -13.327 8.314 4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 164 -12.707 9.802 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 164 -11.266 8.430 2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 164 -12.019 6.982 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 164 -13.194 7.516 0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 164 -14.266 7.936 2.234 1.00 0.00 H new ATOM 0 HE ARG A 164 -12.666 10.218 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 164 -15.505 8.303 0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 164 -16.231 9.604 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 164 -13.571 11.859 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 164 -15.137 11.615 -0.566 1.00 0.00 H new ATOM 402 N PRO A 165 -12.405 8.622 7.229 1.00 0.00 N ATOM 403 CA PRO A 165 -12.655 9.067 8.605 1.00 0.00 C ATOM 404 C PRO A 165 -11.402 9.034 9.464 1.00 0.00 C ATOM 405 O PRO A 165 -10.533 8.170 9.308 1.00 0.00 O ATOM 406 CB PRO A 165 -13.694 8.073 9.133 1.00 0.00 C ATOM 407 CG PRO A 165 -13.506 6.856 8.301 1.00 0.00 C ATOM 408 CD PRO A 165 -13.115 7.356 6.940 1.00 0.00 C ATOM 0 HA PRO A 165 -12.992 10.103 8.634 1.00 0.00 H new ATOM 0 HB2 PRO A 165 -13.536 7.859 10.190 1.00 0.00 H new ATOM 0 HB3 PRO A 165 -14.705 8.468 9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 165 -12.733 6.211 8.719 1.00 0.00 H new ATOM 0 HG3 PRO A 165 -14.422 6.267 8.254 1.00 0.00 H new ATOM 0 HD2 PRO A 165 -12.473 6.645 6.420 1.00 0.00 H new ATOM 0 HD3 PRO A 165 -13.987 7.520 6.307 1.00 0.00 H new ATOM 416 N VAL A 166 -11.321 9.988 10.369 1.00 0.00 N ATOM 417 CA VAL A 166 -10.189 10.099 11.262 1.00 0.00 C ATOM 418 C VAL A 166 -10.559 9.585 12.645 1.00 0.00 C ATOM 419 O VAL A 166 -11.715 9.662 13.064 1.00 0.00 O ATOM 420 CB VAL A 166 -9.684 11.554 11.363 1.00 0.00 C ATOM 421 CG1 VAL A 166 -9.211 12.048 10.005 1.00 0.00 C ATOM 422 CG2 VAL A 166 -10.765 12.469 11.917 1.00 0.00 C ATOM 0 H VAL A 166 -12.035 10.704 10.505 1.00 0.00 H new ATOM 0 HA VAL A 166 -9.384 9.491 10.850 1.00 0.00 H new ATOM 0 HB VAL A 166 -8.840 11.573 12.053 1.00 0.00 H new ATOM 0 HG11 VAL A 166 -8.858 13.075 10.094 1.00 0.00 H new ATOM 0 HG12 VAL A 166 -8.398 11.415 9.650 1.00 0.00 H new ATOM 0 HG13 VAL A 166 -10.037 12.008 9.295 1.00 0.00 H new ATOM 0 HG21 VAL A 166 -10.383 13.488 11.978 1.00 0.00 H new ATOM 0 HG22 VAL A 166 -11.634 12.446 11.259 1.00 0.00 H new ATOM 0 HG23 VAL A 166 -11.054 12.130 12.912 1.00 0.00 H new ATOM 432 N CYS A 167 -9.586 9.025 13.324 1.00 0.00 N ATOM 433 CA CYS A 167 -9.776 8.552 14.684 1.00 0.00 C ATOM 434 C CYS A 167 -9.076 9.488 15.662 1.00 0.00 C ATOM 435 O CYS A 167 -9.696 10.497 16.062 1.00 0.00 O ATOM 436 CB CYS A 167 -9.242 7.122 14.822 1.00 0.00 C ATOM 437 SG CYS A 167 -9.969 5.954 13.644 1.00 0.00 S ATOM 438 OXT CYS A 167 -7.905 9.236 16.005 1.00 0.00 O ATOM 0 H CYS A 167 -8.645 8.883 12.957 1.00 0.00 H new ATOM 0 HA CYS A 167 -10.841 8.544 14.916 1.00 0.00 H new ATOM 0 HB2 CYS A 167 -8.160 7.133 14.688 1.00 0.00 H new ATOM 0 HB3 CYS A 167 -9.434 6.769 15.835 1.00 0.00 H new ATOM 0 HG CYS A 167 -9.458 4.773 13.832 1.00 0.00 H new TER 444 CYS A 167