USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 Set 1.1: A 150 TYR OH : rot 31:sc=0.000277 USER MOD Set 1.2: A 154 MET CE :methyl 179:sc= -1.88 (180deg=-1.89) USER MOD Single : A 143 ASN : amide:sc= -1.55! C(o=-1.6!,f=-4.3!) 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 153 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.7!) 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 X(o=0,f=0) USER MOD Single : A 160 GLN :FLIP amide:sc= 0 F(o=-1.6,f=0) USER MOD Single : A 162 TYR OH : rot -137:sc= 3.54 USER MOD Single : A 163 TYR OH : rot 130:sc= 0.69 USER MOD Single : A 167 CYS SG : rot -133:sc= 0.63 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 -16.610 2.862 -6.969 1.00 0.00 N ATOM 2 CA GLY A 142 -15.819 3.504 -5.897 1.00 0.00 C ATOM 3 C GLY A 142 -14.503 2.798 -5.659 1.00 0.00 C ATOM 4 O GLY A 142 -13.792 2.463 -6.608 1.00 0.00 O ATOM 0 HA2 GLY A 142 -15.629 4.544 -6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 142 -16.399 3.510 -4.974 1.00 0.00 H new ATOM 10 N ASN A 143 -14.189 2.561 -4.394 1.00 0.00 N ATOM 11 CA ASN A 143 -12.926 1.941 -4.011 1.00 0.00 C ATOM 12 C ASN A 143 -13.164 0.775 -3.061 1.00 0.00 C ATOM 13 O ASN A 143 -14.139 0.776 -2.301 1.00 0.00 O ATOM 14 CB ASN A 143 -12.007 2.975 -3.339 1.00 0.00 C ATOM 15 CG ASN A 143 -12.575 3.537 -2.037 1.00 0.00 C ATOM 16 OD1 ASN A 143 -13.789 3.658 -1.867 1.00 0.00 O ATOM 17 ND2 ASN A 143 -11.699 3.895 -1.107 1.00 0.00 N ATOM 0 H ASN A 143 -14.797 2.791 -3.608 1.00 0.00 H new ATOM 0 HA ASN A 143 -12.445 1.566 -4.914 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -11.041 2.513 -3.136 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -11.828 3.796 -4.033 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -12.025 4.283 -0.222 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -10.700 3.782 -1.277 1.00 0.00 H new ATOM 24 N ASP A 144 -12.279 -0.218 -3.105 1.00 0.00 N ATOM 25 CA ASP A 144 -12.361 -1.348 -2.186 1.00 0.00 C ATOM 26 C ASP A 144 -11.091 -2.194 -2.216 1.00 0.00 C ATOM 27 O ASP A 144 -10.493 -2.421 -3.270 1.00 0.00 O ATOM 28 CB ASP A 144 -13.574 -2.237 -2.492 1.00 0.00 C ATOM 29 CG ASP A 144 -13.434 -3.022 -3.780 1.00 0.00 C ATOM 30 OD1 ASP A 144 -13.781 -2.485 -4.853 1.00 0.00 O ATOM 31 OD2 ASP A 144 -12.990 -4.190 -3.725 1.00 0.00 O ATOM 0 H ASP A 144 -11.501 -0.263 -3.764 1.00 0.00 H new ATOM 0 HA ASP A 144 -12.476 -0.926 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -13.723 -2.932 -1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -14.467 -1.614 -2.550 1.00 0.00 H new ATOM 36 N TYR A 145 -10.667 -2.615 -1.032 1.00 0.00 N ATOM 37 CA TYR A 145 -9.603 -3.598 -0.890 1.00 0.00 C ATOM 38 C TYR A 145 -10.057 -4.599 0.172 1.00 0.00 C ATOM 39 O TYR A 145 -11.232 -4.965 0.193 1.00 0.00 O ATOM 40 CB TYR A 145 -8.241 -2.915 -0.568 1.00 0.00 C ATOM 41 CG TYR A 145 -7.996 -2.423 0.852 1.00 0.00 C ATOM 42 CD1 TYR A 145 -8.613 -1.293 1.339 1.00 0.00 C ATOM 43 CD2 TYR A 145 -7.087 -3.069 1.680 1.00 0.00 C ATOM 44 CE1 TYR A 145 -8.336 -0.817 2.603 1.00 0.00 C ATOM 45 CE2 TYR A 145 -6.814 -2.609 2.947 1.00 0.00 C ATOM 46 CZ TYR A 145 -7.440 -1.483 3.405 1.00 0.00 C ATOM 47 OH TYR A 145 -7.147 -1.005 4.656 1.00 0.00 O ATOM 0 H TYR A 145 -11.050 -2.286 -0.146 1.00 0.00 H new ATOM 0 HA TYR A 145 -9.425 -4.131 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -7.449 -3.621 -0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -8.130 -2.063 -1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -9.327 -0.770 0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -6.583 -3.954 1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -8.822 0.078 2.962 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -6.110 -3.134 3.576 1.00 0.00 H new ATOM 0 HH TYR A 145 -6.496 -1.597 5.088 1.00 0.00 H new ATOM 57 N GLU A 146 -9.174 -5.031 1.050 1.00 0.00 N ATOM 58 CA GLU A 146 -9.569 -5.844 2.195 1.00 0.00 C ATOM 59 C GLU A 146 -10.372 -5.019 3.219 1.00 0.00 C ATOM 60 O GLU A 146 -10.695 -5.513 4.297 1.00 0.00 O ATOM 61 CB GLU A 146 -8.326 -6.430 2.872 1.00 0.00 C ATOM 62 CG GLU A 146 -8.315 -7.949 2.930 1.00 0.00 C ATOM 63 CD GLU A 146 -9.537 -8.518 3.623 1.00 0.00 C ATOM 64 OE1 GLU A 146 -9.553 -8.565 4.870 1.00 0.00 O ATOM 65 OE2 GLU A 146 -10.492 -8.914 2.921 1.00 0.00 O ATOM 0 H GLU A 146 -8.174 -4.835 0.997 1.00 0.00 H new ATOM 0 HA GLU A 146 -10.206 -6.650 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -7.439 -6.090 2.338 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -8.257 -6.037 3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -8.259 -8.347 1.917 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -7.418 -8.282 3.453 1.00 0.00 H new ATOM 72 N ASP A 147 -10.696 -3.770 2.878 1.00 0.00 N ATOM 73 CA ASP A 147 -11.486 -2.917 3.768 1.00 0.00 C ATOM 74 C ASP A 147 -12.106 -1.731 3.020 1.00 0.00 C ATOM 75 O ASP A 147 -13.273 -1.774 2.635 1.00 0.00 O ATOM 76 CB ASP A 147 -10.633 -2.413 4.934 1.00 0.00 C ATOM 77 CG ASP A 147 -11.405 -1.502 5.869 1.00 0.00 C ATOM 78 OD1 ASP A 147 -12.264 -2.003 6.626 1.00 0.00 O ATOM 79 OD2 ASP A 147 -11.146 -0.284 5.860 1.00 0.00 O ATOM 0 H ASP A 147 -10.426 -3.329 1.999 1.00 0.00 H new ATOM 0 HA ASP A 147 -12.299 -3.528 4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -10.252 -3.266 5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -9.768 -1.877 4.542 1.00 0.00 H new ATOM 84 N ARG A 148 -11.321 -0.679 2.798 1.00 0.00 N ATOM 85 CA ARG A 148 -11.851 0.547 2.193 1.00 0.00 C ATOM 86 C ARG A 148 -11.302 0.800 0.789 1.00 0.00 C ATOM 87 O ARG A 148 -12.035 0.697 -0.182 1.00 0.00 O ATOM 88 CB ARG A 148 -11.594 1.770 3.087 1.00 0.00 C ATOM 89 CG ARG A 148 -10.169 1.890 3.597 1.00 0.00 C ATOM 90 CD ARG A 148 -9.915 3.237 4.254 1.00 0.00 C ATOM 91 NE ARG A 148 -9.644 4.298 3.276 1.00 0.00 N ATOM 92 CZ ARG A 148 -8.672 5.197 3.426 1.00 0.00 C ATOM 93 NH1 ARG A 148 -7.896 5.161 4.501 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.483 6.134 2.507 1.00 0.00 N ATOM 0 H ARG A 148 -10.327 -0.647 3.024 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.926 0.395 2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -11.843 2.672 2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -12.270 1.728 3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -9.971 1.093 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -9.474 1.753 2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -10.782 3.514 4.855 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -9.069 3.151 4.936 1.00 0.00 H new ATOM 0 HE ARG A 148 -10.228 4.349 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -8.043 4.445 5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -7.152 5.849 4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -9.083 6.168 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -7.738 6.821 2.625 1.00 0.00 H new ATOM 108 N TYR A 149 -10.019 1.131 0.679 1.00 0.00 N ATOM 109 CA TYR A 149 -9.451 1.523 -0.606 1.00 0.00 C ATOM 110 C TYR A 149 -8.422 0.513 -1.125 1.00 0.00 C ATOM 111 O TYR A 149 -8.766 -0.378 -1.883 1.00 0.00 O ATOM 112 CB TYR A 149 -8.833 2.914 -0.480 1.00 0.00 C ATOM 113 CG TYR A 149 -8.530 3.604 -1.792 1.00 0.00 C ATOM 114 CD1 TYR A 149 -8.400 2.898 -2.984 1.00 0.00 C ATOM 115 CD2 TYR A 149 -8.380 4.980 -1.828 1.00 0.00 C ATOM 116 CE1 TYR A 149 -8.128 3.553 -4.170 1.00 0.00 C ATOM 117 CE2 TYR A 149 -8.108 5.637 -3.004 1.00 0.00 C ATOM 118 CZ TYR A 149 -7.983 4.923 -4.173 1.00 0.00 C ATOM 119 OH TYR A 149 -7.710 5.581 -5.349 1.00 0.00 O ATOM 0 H TYR A 149 -9.359 1.136 1.456 1.00 0.00 H new ATOM 0 HA TYR A 149 -10.257 1.543 -1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -9.510 3.544 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -7.909 2.833 0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -8.513 1.824 -2.982 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -8.479 5.548 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -8.030 2.994 -5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -7.993 6.711 -3.010 1.00 0.00 H new ATOM 0 HH TYR A 149 -7.639 6.543 -5.177 1.00 0.00 H new ATOM 129 N TYR A 150 -7.158 0.673 -0.734 1.00 0.00 N ATOM 130 CA TYR A 150 -6.098 -0.235 -1.166 1.00 0.00 C ATOM 131 C TYR A 150 -4.909 -0.199 -0.208 1.00 0.00 C ATOM 132 O TYR A 150 -3.776 -0.491 -0.585 1.00 0.00 O ATOM 133 CB TYR A 150 -5.673 0.173 -2.570 1.00 0.00 C ATOM 134 CG TYR A 150 -4.866 1.461 -2.666 1.00 0.00 C ATOM 135 CD1 TYR A 150 -5.112 2.539 -1.821 1.00 0.00 C ATOM 136 CD2 TYR A 150 -3.861 1.596 -3.617 1.00 0.00 C ATOM 137 CE1 TYR A 150 -4.384 3.705 -1.918 1.00 0.00 C ATOM 138 CE2 TYR A 150 -3.128 2.766 -3.720 1.00 0.00 C ATOM 139 CZ TYR A 150 -3.395 3.814 -2.866 1.00 0.00 C ATOM 140 OH TYR A 150 -2.671 4.981 -2.958 1.00 0.00 O ATOM 0 H TYR A 150 -6.844 1.423 -0.119 1.00 0.00 H new ATOM 0 HA TYR A 150 -6.471 -1.259 -1.167 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -5.084 -0.636 -3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -6.567 0.279 -3.184 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.889 2.460 -1.075 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -3.649 0.775 -4.286 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -4.590 4.530 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -2.352 2.857 -4.465 1.00 0.00 H new ATOM 0 HH TYR A 150 -2.602 5.394 -2.072 1.00 0.00 H new ATOM 150 N ARG A 151 -5.193 0.097 1.051 1.00 0.00 N ATOM 151 CA ARG A 151 -4.143 0.403 2.025 1.00 0.00 C ATOM 152 C ARG A 151 -3.362 -0.847 2.427 1.00 0.00 C ATOM 153 O ARG A 151 -2.361 -0.759 3.137 1.00 0.00 O ATOM 154 CB ARG A 151 -4.744 1.053 3.278 1.00 0.00 C ATOM 155 CG ARG A 151 -6.079 1.755 3.052 1.00 0.00 C ATOM 156 CD ARG A 151 -5.974 2.910 2.070 1.00 0.00 C ATOM 157 NE ARG A 151 -5.185 4.018 2.612 1.00 0.00 N ATOM 158 CZ ARG A 151 -4.912 5.146 1.954 1.00 0.00 C ATOM 159 NH1 ARG A 151 -5.391 5.344 0.735 1.00 0.00 N ATOM 160 NH2 ARG A 151 -4.161 6.079 2.525 1.00 0.00 N ATOM 0 H ARG A 151 -6.140 0.133 1.428 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.454 1.099 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -4.877 0.286 4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -4.031 1.776 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -6.807 1.033 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -6.456 2.126 4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -5.518 2.559 1.144 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -6.974 3.265 1.819 1.00 0.00 H new ATOM 0 HE ARG A 151 -4.818 3.921 3.559 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -5.973 4.632 0.294 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -5.178 6.209 0.238 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -3.794 5.933 3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -3.951 6.942 2.024 1.00 0.00 H new ATOM 174 N GLU A 152 -3.827 -2.003 1.976 1.00 0.00 N ATOM 175 CA GLU A 152 -3.148 -3.264 2.247 1.00 0.00 C ATOM 176 C GLU A 152 -1.835 -3.345 1.484 1.00 0.00 C ATOM 177 O GLU A 152 -0.935 -4.102 1.853 1.00 0.00 O ATOM 178 CB GLU A 152 -4.035 -4.443 1.845 1.00 0.00 C ATOM 179 CG GLU A 152 -4.378 -4.467 0.363 1.00 0.00 C ATOM 180 CD GLU A 152 -5.234 -5.653 -0.016 1.00 0.00 C ATOM 181 OE1 GLU A 152 -6.469 -5.571 0.132 1.00 0.00 O ATOM 182 OE2 GLU A 152 -4.673 -6.678 -0.459 1.00 0.00 O ATOM 0 H GLU A 152 -4.676 -2.095 1.418 1.00 0.00 H new ATOM 0 HA GLU A 152 -2.943 -3.310 3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -3.531 -5.373 2.108 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -4.958 -4.406 2.423 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -4.901 -3.547 0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -3.457 -4.488 -0.219 1.00 0.00 H new ATOM 189 N ASN A 153 -1.731 -2.555 0.429 1.00 0.00 N ATOM 190 CA ASN A 153 -0.579 -2.616 -0.448 1.00 0.00 C ATOM 191 C ASN A 153 0.275 -1.371 -0.246 1.00 0.00 C ATOM 192 O ASN A 153 1.140 -1.328 0.630 1.00 0.00 O ATOM 193 CB ASN A 153 -1.034 -2.724 -1.913 1.00 0.00 C ATOM 194 CG ASN A 153 0.057 -3.250 -2.829 1.00 0.00 C ATOM 195 OD1 ASN A 153 0.895 -4.051 -2.418 1.00 0.00 O ATOM 196 ND2 ASN A 153 0.044 -2.809 -4.077 1.00 0.00 N ATOM 0 H ASN A 153 -2.432 -1.864 0.161 1.00 0.00 H new ATOM 0 HA ASN A 153 0.014 -3.499 -0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -1.901 -3.382 -1.972 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -1.354 -1.743 -2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 153 0.748 -3.134 -4.740 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -0.670 -2.144 -4.376 1.00 0.00 H new ATOM 203 N MET A 154 -0.008 -0.358 -1.043 1.00 0.00 N ATOM 204 CA MET A 154 0.590 0.960 -0.898 1.00 0.00 C ATOM 205 C MET A 154 -0.545 1.947 -0.684 1.00 0.00 C ATOM 206 O MET A 154 -1.662 1.685 -1.126 1.00 0.00 O ATOM 207 CB MET A 154 1.401 1.334 -2.148 1.00 0.00 C ATOM 208 CG MET A 154 0.610 1.200 -3.442 1.00 0.00 C ATOM 209 SD MET A 154 1.182 2.327 -4.726 1.00 0.00 S ATOM 210 CE MET A 154 0.763 3.896 -3.972 1.00 0.00 C ATOM 0 H MET A 154 -0.667 -0.426 -1.819 1.00 0.00 H new ATOM 0 HA MET A 154 1.279 0.974 -0.054 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.753 2.361 -2.050 1.00 0.00 H new ATOM 0 HB3 MET A 154 2.285 0.698 -2.203 1.00 0.00 H new ATOM 0 HG2 MET A 154 0.685 0.175 -3.804 1.00 0.00 H new ATOM 0 HG3 MET A 154 -0.444 1.391 -3.240 1.00 0.00 H new ATOM 0 HE1 MET A 154 1.068 4.709 -4.631 1.00 0.00 H new ATOM 0 HE2 MET A 154 -0.314 3.945 -3.809 1.00 0.00 H new ATOM 0 HE3 MET A 154 1.280 3.990 -3.017 1.00 0.00 H new ATOM 220 N TYR A 155 -0.304 3.058 0.002 1.00 0.00 N ATOM 221 CA TYR A 155 -1.405 3.969 0.278 1.00 0.00 C ATOM 222 C TYR A 155 -0.989 5.440 0.373 1.00 0.00 C ATOM 223 O TYR A 155 -1.742 6.316 -0.048 1.00 0.00 O ATOM 224 CB TYR A 155 -2.167 3.524 1.541 1.00 0.00 C ATOM 225 CG TYR A 155 -1.341 3.431 2.809 1.00 0.00 C ATOM 226 CD1 TYR A 155 -1.118 4.552 3.599 1.00 0.00 C ATOM 227 CD2 TYR A 155 -0.799 2.222 3.227 1.00 0.00 C ATOM 228 CE1 TYR A 155 -0.375 4.476 4.759 1.00 0.00 C ATOM 229 CE2 TYR A 155 -0.055 2.135 4.390 1.00 0.00 C ATOM 230 CZ TYR A 155 0.155 3.265 5.150 1.00 0.00 C ATOM 231 OH TYR A 155 0.905 3.189 6.301 1.00 0.00 O ATOM 0 H TYR A 155 0.606 3.342 0.364 1.00 0.00 H new ATOM 0 HA TYR A 155 -2.070 3.912 -0.584 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -2.986 4.222 1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -2.614 2.549 1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 155 -1.535 5.502 3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -0.961 1.334 2.634 1.00 0.00 H new ATOM 0 HE1 TYR A 155 -0.210 5.360 5.357 1.00 0.00 H new ATOM 0 HE2 TYR A 155 0.359 1.187 4.700 1.00 0.00 H new ATOM 0 HH TYR A 155 1.204 2.266 6.436 1.00 0.00 H new ATOM 241 N ALA A 156 0.192 5.733 0.900 1.00 0.00 N ATOM 242 CA ALA A 156 0.560 7.127 1.130 1.00 0.00 C ATOM 243 C ALA A 156 2.047 7.402 0.929 1.00 0.00 C ATOM 244 O ALA A 156 2.413 8.415 0.337 1.00 0.00 O ATOM 245 CB ALA A 156 0.137 7.546 2.526 1.00 0.00 C ATOM 0 H ALA A 156 0.896 5.047 1.171 1.00 0.00 H new ATOM 0 HA ALA A 156 0.033 7.719 0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 156 0.414 8.587 2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 156 -0.943 7.437 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 156 0.636 6.915 3.262 1.00 0.00 H new ATOM 251 N TYR A 157 2.903 6.510 1.406 1.00 0.00 N ATOM 252 CA TYR A 157 4.347 6.755 1.357 1.00 0.00 C ATOM 253 C TYR A 157 5.071 5.660 0.572 1.00 0.00 C ATOM 254 O TYR A 157 5.969 5.007 1.101 1.00 0.00 O ATOM 255 CB TYR A 157 4.915 6.810 2.779 1.00 0.00 C ATOM 256 CG TYR A 157 4.111 7.665 3.737 1.00 0.00 C ATOM 257 CD1 TYR A 157 4.361 9.025 3.864 1.00 0.00 C ATOM 258 CD2 TYR A 157 3.109 7.106 4.524 1.00 0.00 C ATOM 259 CE1 TYR A 157 3.639 9.804 4.748 1.00 0.00 C ATOM 260 CE2 TYR A 157 2.380 7.880 5.406 1.00 0.00 C ATOM 261 CZ TYR A 157 2.649 9.226 5.515 1.00 0.00 C ATOM 262 OH TYR A 157 1.930 9.998 6.400 1.00 0.00 O ATOM 0 H TYR A 157 2.634 5.621 1.827 1.00 0.00 H new ATOM 0 HA TYR A 157 4.506 7.708 0.853 1.00 0.00 H new ATOM 0 HB2 TYR A 157 4.972 5.796 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 157 5.935 7.193 2.736 1.00 0.00 H new ATOM 0 HD1 TYR A 157 5.133 9.482 3.262 1.00 0.00 H new ATOM 0 HD2 TYR A 157 2.898 6.050 4.444 1.00 0.00 H new ATOM 0 HE1 TYR A 157 3.849 10.860 4.838 1.00 0.00 H new ATOM 0 HE2 TYR A 157 1.603 7.432 6.007 1.00 0.00 H new ATOM 0 HH TYR A 157 1.271 9.439 6.861 1.00 0.00 H new ATOM 272 N PRO A 158 4.720 5.443 -0.704 1.00 0.00 N ATOM 273 CA PRO A 158 5.256 4.322 -1.459 1.00 0.00 C ATOM 274 C PRO A 158 6.675 4.568 -1.968 1.00 0.00 C ATOM 275 O PRO A 158 6.962 5.583 -2.605 1.00 0.00 O ATOM 276 CB PRO A 158 4.274 4.180 -2.614 1.00 0.00 C ATOM 277 CG PRO A 158 3.737 5.552 -2.840 1.00 0.00 C ATOM 278 CD PRO A 158 3.813 6.276 -1.521 1.00 0.00 C ATOM 0 HA PRO A 158 5.346 3.425 -0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 158 4.769 3.799 -3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 158 3.475 3.480 -2.368 1.00 0.00 H new ATOM 0 HG2 PRO A 158 4.318 6.073 -3.600 1.00 0.00 H new ATOM 0 HG3 PRO A 158 2.708 5.510 -3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 158 4.202 7.287 -1.643 1.00 0.00 H new ATOM 0 HD3 PRO A 158 2.830 6.366 -1.059 1.00 0.00 H new ATOM 286 N ASN A 159 7.566 3.639 -1.656 1.00 0.00 N ATOM 287 CA ASN A 159 8.927 3.673 -2.183 1.00 0.00 C ATOM 288 C ASN A 159 9.162 2.484 -3.116 1.00 0.00 C ATOM 289 O ASN A 159 10.253 2.254 -3.591 1.00 0.00 O ATOM 290 CB ASN A 159 9.938 3.683 -1.037 1.00 0.00 C ATOM 291 CG ASN A 159 10.011 5.031 -0.341 1.00 0.00 C ATOM 292 OD1 ASN A 159 10.823 5.882 -0.698 1.00 0.00 O ATOM 293 ND2 ASN A 159 9.164 5.238 0.656 1.00 0.00 N ATOM 0 H ASN A 159 7.373 2.850 -1.039 1.00 0.00 H new ATOM 0 HA ASN A 159 9.062 4.588 -2.760 1.00 0.00 H new ATOM 0 HB2 ASN A 159 9.668 2.916 -0.311 1.00 0.00 H new ATOM 0 HB3 ASN A 159 10.923 3.423 -1.423 1.00 0.00 H new ATOM 0 HD21 ASN A 159 9.172 6.127 1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 159 8.504 4.508 0.924 1.00 0.00 H new ATOM 300 N GLN A 160 8.119 1.699 -3.283 1.00 0.00 N ATOM 301 CA GLN A 160 8.004 0.663 -4.318 1.00 0.00 C ATOM 302 C GLN A 160 6.578 0.224 -4.241 1.00 0.00 C ATOM 303 O GLN A 160 5.792 0.249 -5.182 1.00 0.00 O ATOM 304 CB GLN A 160 8.905 -0.551 -4.072 1.00 0.00 C ATOM 305 CG GLN A 160 8.607 -1.681 -5.045 1.00 0.00 C ATOM 306 CD GLN A 160 9.301 -2.993 -4.718 1.00 0.00 C ATOM 307 OE1 GLN A 160 10.479 -2.940 -4.111 1.00 0.00 O flip ATOM 308 NE2 GLN A 160 8.776 -4.060 -5.019 1.00 0.00 N flip ATOM 0 H GLN A 160 7.293 1.757 -2.687 1.00 0.00 H new ATOM 0 HA GLN A 160 8.308 1.065 -5.285 1.00 0.00 H new ATOM 0 HB2 GLN A 160 9.949 -0.254 -4.168 1.00 0.00 H new ATOM 0 HB3 GLN A 160 8.767 -0.905 -3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 160 7.530 -1.850 -5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 160 8.902 -1.368 -6.047 1.00 0.00 H new ATOM 0 HE21 GLN A 160 7.869 -4.068 -5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 160 9.247 -4.939 -4.803 1.00 0.00 H new ATOM 317 N VAL A 161 6.314 -0.194 -3.050 1.00 0.00 N ATOM 318 CA VAL A 161 5.021 -0.317 -2.495 1.00 0.00 C ATOM 319 C VAL A 161 5.192 0.305 -1.130 1.00 0.00 C ATOM 320 O VAL A 161 4.569 1.308 -0.798 1.00 0.00 O ATOM 321 CB VAL A 161 4.638 -1.788 -2.389 1.00 0.00 C ATOM 322 CG1 VAL A 161 3.287 -1.967 -1.732 1.00 0.00 C ATOM 323 CG2 VAL A 161 4.679 -2.452 -3.753 1.00 0.00 C ATOM 0 H VAL A 161 7.048 -0.476 -2.401 1.00 0.00 H new ATOM 0 HA VAL A 161 4.234 0.155 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 161 5.373 -2.278 -1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 161 3.048 -3.029 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 161 3.312 -1.546 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 161 2.525 -1.456 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 161 4.402 -3.502 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 161 3.978 -1.953 -4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 161 5.686 -2.379 -4.163 1.00 0.00 H new ATOM 333 N TYR A 162 6.165 -0.272 -0.410 1.00 0.00 N ATOM 334 CA TYR A 162 6.754 0.295 0.800 1.00 0.00 C ATOM 335 C TYR A 162 8.131 -0.310 1.019 1.00 0.00 C ATOM 336 O TYR A 162 8.264 -1.354 1.653 1.00 0.00 O ATOM 337 CB TYR A 162 5.878 0.057 2.025 1.00 0.00 C ATOM 338 CG TYR A 162 4.748 1.029 2.090 1.00 0.00 C ATOM 339 CD1 TYR A 162 4.981 2.343 2.438 1.00 0.00 C ATOM 340 CD2 TYR A 162 3.466 0.649 1.752 1.00 0.00 C ATOM 341 CE1 TYR A 162 3.961 3.261 2.458 1.00 0.00 C ATOM 342 CE2 TYR A 162 2.435 1.563 1.763 1.00 0.00 C ATOM 343 CZ TYR A 162 2.692 2.871 2.118 1.00 0.00 C ATOM 344 OH TYR A 162 1.675 3.793 2.121 1.00 0.00 O ATOM 0 H TYR A 162 6.572 -1.172 -0.665 1.00 0.00 H new ATOM 0 HA TYR A 162 6.836 1.373 0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 162 5.484 -0.959 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 162 6.483 0.141 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 162 5.982 2.654 2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 162 3.268 -0.376 1.476 1.00 0.00 H new ATOM 0 HE1 TYR A 162 4.157 4.285 2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 162 1.434 1.258 1.496 1.00 0.00 H new ATOM 0 HH TYR A 162 0.877 3.399 2.531 1.00 0.00 H new ATOM 354 N TYR A 163 9.152 0.321 0.456 1.00 0.00 N ATOM 355 CA TYR A 163 10.492 -0.226 0.503 1.00 0.00 C ATOM 356 C TYR A 163 11.549 0.879 0.359 1.00 0.00 C ATOM 357 O TYR A 163 11.954 1.478 1.351 1.00 0.00 O ATOM 358 CB TYR A 163 10.627 -1.276 -0.597 1.00 0.00 C ATOM 359 CG TYR A 163 11.853 -2.158 -0.488 1.00 0.00 C ATOM 360 CD1 TYR A 163 12.287 -2.638 0.743 1.00 0.00 C ATOM 361 CD2 TYR A 163 12.566 -2.525 -1.619 1.00 0.00 C ATOM 362 CE1 TYR A 163 13.403 -3.447 0.840 1.00 0.00 C ATOM 363 CE2 TYR A 163 13.681 -3.333 -1.532 1.00 0.00 C ATOM 364 CZ TYR A 163 14.094 -3.791 -0.301 1.00 0.00 C ATOM 365 OH TYR A 163 15.212 -4.588 -0.212 1.00 0.00 O ATOM 0 H TYR A 163 9.074 1.211 -0.037 1.00 0.00 H new ATOM 0 HA TYR A 163 10.662 -0.695 1.472 1.00 0.00 H new ATOM 0 HB2 TYR A 163 9.740 -1.909 -0.586 1.00 0.00 H new ATOM 0 HB3 TYR A 163 10.646 -0.770 -1.562 1.00 0.00 H new ATOM 0 HD1 TYR A 163 11.743 -2.374 1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 163 12.242 -2.172 -2.587 1.00 0.00 H new ATOM 0 HE1 TYR A 163 13.731 -3.807 1.804 1.00 0.00 H new ATOM 0 HE2 TYR A 163 14.226 -3.604 -2.424 1.00 0.00 H new ATOM 0 HH TYR A 163 15.139 -5.327 -0.851 1.00 0.00 H new ATOM 375 N ARG A 164 11.968 1.167 -0.883 1.00 0.00 N ATOM 376 CA ARG A 164 13.024 2.164 -1.139 1.00 0.00 C ATOM 377 C ARG A 164 13.199 2.528 -2.642 1.00 0.00 C ATOM 378 O ARG A 164 13.524 3.674 -2.943 1.00 0.00 O ATOM 379 CB ARG A 164 14.366 1.707 -0.538 1.00 0.00 C ATOM 380 CG ARG A 164 14.730 0.277 -0.875 1.00 0.00 C ATOM 381 CD ARG A 164 16.044 -0.157 -0.256 1.00 0.00 C ATOM 382 NE ARG A 164 16.298 -1.562 -0.542 1.00 0.00 N ATOM 383 CZ ARG A 164 17.301 -2.004 -1.293 1.00 0.00 C ATOM 384 NH1 ARG A 164 18.274 -1.178 -1.662 1.00 0.00 N ATOM 385 NH2 ARG A 164 17.333 -3.282 -1.651 1.00 0.00 N ATOM 0 H ARG A 164 11.595 0.727 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 164 12.693 3.076 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 164 15.157 2.367 -0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 164 14.324 1.816 0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 164 13.936 -0.386 -0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 164 14.790 0.168 -1.958 1.00 0.00 H new ATOM 0 HD2 ARG A 164 16.858 0.454 -0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 164 16.016 0.002 0.822 1.00 0.00 H new ATOM 0 HE ARG A 164 15.664 -2.252 -0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 164 18.252 -0.201 -1.369 1.00 0.00 H new ATOM 0 HH12 ARG A 164 19.043 -1.521 -2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 164 16.592 -3.915 -1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 164 18.099 -3.631 -2.227 1.00 0.00 H new ATOM 399 N PRO A 165 13.022 1.580 -3.608 1.00 0.00 N ATOM 400 CA PRO A 165 13.192 1.868 -5.056 1.00 0.00 C ATOM 401 C PRO A 165 12.102 2.770 -5.644 1.00 0.00 C ATOM 402 O PRO A 165 11.843 3.868 -5.147 1.00 0.00 O ATOM 403 CB PRO A 165 13.113 0.475 -5.694 1.00 0.00 C ATOM 404 CG PRO A 165 12.274 -0.305 -4.747 1.00 0.00 C ATOM 405 CD PRO A 165 12.692 0.160 -3.395 1.00 0.00 C ATOM 0 HA PRO A 165 14.119 2.410 -5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 165 12.664 0.515 -6.686 1.00 0.00 H new ATOM 0 HB3 PRO A 165 14.102 0.032 -5.810 1.00 0.00 H new ATOM 0 HG2 PRO A 165 11.213 -0.123 -4.917 1.00 0.00 H new ATOM 0 HG3 PRO A 165 12.437 -1.376 -4.865 1.00 0.00 H new ATOM 0 HD2 PRO A 165 11.893 0.039 -2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 165 13.550 -0.401 -3.025 1.00 0.00 H new ATOM 413 N VAL A 166 11.486 2.310 -6.724 1.00 0.00 N ATOM 414 CA VAL A 166 10.400 3.036 -7.354 1.00 0.00 C ATOM 415 C VAL A 166 9.059 2.375 -7.038 1.00 0.00 C ATOM 416 O VAL A 166 8.888 1.168 -7.221 1.00 0.00 O ATOM 417 CB VAL A 166 10.595 3.138 -8.890 1.00 0.00 C ATOM 418 CG1 VAL A 166 10.765 1.766 -9.525 1.00 0.00 C ATOM 419 CG2 VAL A 166 9.438 3.888 -9.535 1.00 0.00 C ATOM 0 H VAL A 166 11.725 1.431 -7.182 1.00 0.00 H new ATOM 0 HA VAL A 166 10.404 4.047 -6.947 1.00 0.00 H new ATOM 0 HB VAL A 166 11.512 3.701 -9.066 1.00 0.00 H new ATOM 0 HG11 VAL A 166 10.899 1.877 -10.601 1.00 0.00 H new ATOM 0 HG12 VAL A 166 11.639 1.274 -9.099 1.00 0.00 H new ATOM 0 HG13 VAL A 166 9.878 1.163 -9.330 1.00 0.00 H new ATOM 0 HG21 VAL A 166 9.597 3.947 -10.612 1.00 0.00 H new ATOM 0 HG22 VAL A 166 8.506 3.360 -9.334 1.00 0.00 H new ATOM 0 HG23 VAL A 166 9.381 4.895 -9.121 1.00 0.00 H new ATOM 429 N CYS A 167 8.136 3.166 -6.513 1.00 0.00 N ATOM 430 CA CYS A 167 6.772 2.704 -6.250 1.00 0.00 C ATOM 431 C CYS A 167 5.988 2.584 -7.558 1.00 0.00 C ATOM 432 O CYS A 167 5.589 3.631 -8.113 1.00 0.00 O ATOM 433 CB CYS A 167 6.068 3.660 -5.282 1.00 0.00 C ATOM 434 SG CYS A 167 6.334 5.409 -5.640 1.00 0.00 S ATOM 435 OXT CYS A 167 5.790 1.448 -8.039 1.00 0.00 O ATOM 0 H CYS A 167 8.304 4.139 -6.257 1.00 0.00 H new ATOM 0 HA CYS A 167 6.818 1.718 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 167 4.998 3.456 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 167 6.413 3.452 -4.269 1.00 0.00 H new ATOM 0 HG CYS A 167 6.645 6.034 -4.543 1.00 0.00 H new TER 441 CYS A 167