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= -0.0851 K(o=-0.085,f=-4.7!) 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 :FLIP amide:sc= -0.264 F(o=-1.6,f=-0.26) 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 X(o=0,f=0) USER MOD Single : A 160 GLN :FLIP amide:sc= -0.0454 F(o=-1.6!,f=-0.045) 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 -2:sc= 0.145 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 11.108 -3.092 -7.634 1.00 0.00 N ATOM 2 CA GLY A 142 12.126 -4.152 -7.469 1.00 0.00 C ATOM 3 C GLY A 142 11.499 -5.504 -7.191 1.00 0.00 C ATOM 4 O GLY A 142 10.708 -6.007 -7.991 1.00 0.00 O ATOM 0 HA2 GLY A 142 12.735 -4.213 -8.371 1.00 0.00 H new ATOM 0 HA3 GLY A 142 12.795 -3.888 -6.650 1.00 0.00 H new ATOM 10 N ASN A 143 11.840 -6.084 -6.050 1.00 0.00 N ATOM 11 CA ASN A 143 11.339 -7.401 -5.665 1.00 0.00 C ATOM 12 C ASN A 143 10.600 -7.302 -4.339 1.00 0.00 C ATOM 13 O ASN A 143 9.369 -7.281 -4.289 1.00 0.00 O ATOM 14 CB ASN A 143 12.490 -8.404 -5.504 1.00 0.00 C ATOM 15 CG ASN A 143 13.216 -8.732 -6.796 1.00 0.00 C ATOM 16 OD1 ASN A 143 13.274 -7.923 -7.718 1.00 0.00 O ATOM 17 ND2 ASN A 143 13.800 -9.918 -6.853 1.00 0.00 N ATOM 0 H ASN A 143 12.468 -5.661 -5.367 1.00 0.00 H new ATOM 0 HA ASN A 143 10.669 -7.747 -6.452 1.00 0.00 H new ATOM 0 HB2 ASN A 143 13.208 -8.004 -4.789 1.00 0.00 H new ATOM 0 HB3 ASN A 143 12.096 -9.327 -5.078 1.00 0.00 H new ATOM 0 HD21 ASN A 143 14.323 -10.189 -7.686 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.727 -10.561 -6.064 1.00 0.00 H new ATOM 24 N ASP A 144 11.376 -7.241 -3.270 1.00 0.00 N ATOM 25 CA ASP A 144 10.857 -7.113 -1.920 1.00 0.00 C ATOM 26 C ASP A 144 11.703 -6.105 -1.157 1.00 0.00 C ATOM 27 O ASP A 144 11.783 -6.122 0.072 1.00 0.00 O ATOM 28 CB ASP A 144 10.867 -8.479 -1.211 1.00 0.00 C ATOM 29 CG ASP A 144 12.249 -9.115 -1.146 1.00 0.00 C ATOM 30 OD1 ASP A 144 12.733 -9.612 -2.189 1.00 0.00 O ATOM 31 OD2 ASP A 144 12.844 -9.151 -0.049 1.00 0.00 O ATOM 0 H ASP A 144 12.394 -7.279 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 144 9.826 -6.762 -1.956 1.00 0.00 H new ATOM 0 HB2 ASP A 144 10.483 -8.357 -0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 144 10.188 -9.155 -1.731 1.00 0.00 H new ATOM 36 N TYR A 145 12.299 -5.193 -1.913 1.00 0.00 N ATOM 37 CA TYR A 145 13.241 -4.230 -1.365 1.00 0.00 C ATOM 38 C TYR A 145 12.671 -2.827 -1.483 1.00 0.00 C ATOM 39 O TYR A 145 13.381 -1.836 -1.313 1.00 0.00 O ATOM 40 CB TYR A 145 14.573 -4.315 -2.114 1.00 0.00 C ATOM 41 CG TYR A 145 15.155 -5.709 -2.149 1.00 0.00 C ATOM 42 CD1 TYR A 145 15.871 -6.212 -1.071 1.00 0.00 C ATOM 43 CD2 TYR A 145 14.979 -6.528 -3.259 1.00 0.00 C ATOM 44 CE1 TYR A 145 16.393 -7.487 -1.097 1.00 0.00 C ATOM 45 CE2 TYR A 145 15.497 -7.808 -3.289 1.00 0.00 C ATOM 46 CZ TYR A 145 16.203 -8.280 -2.206 1.00 0.00 C ATOM 47 OH TYR A 145 16.714 -9.557 -2.225 1.00 0.00 O ATOM 0 H TYR A 145 12.144 -5.101 -2.917 1.00 0.00 H new ATOM 0 HA TYR A 145 13.411 -4.460 -0.313 1.00 0.00 H new ATOM 0 HB2 TYR A 145 14.430 -3.964 -3.136 1.00 0.00 H new ATOM 0 HB3 TYR A 145 15.290 -3.642 -1.643 1.00 0.00 H new ATOM 0 HD1 TYR A 145 16.021 -5.594 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 145 14.429 -6.157 -4.111 1.00 0.00 H new ATOM 0 HE1 TYR A 145 16.949 -7.863 -0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 145 15.349 -8.434 -4.156 1.00 0.00 H new ATOM 0 HH TYR A 145 16.492 -9.985 -3.078 1.00 0.00 H new ATOM 57 N GLU A 146 11.384 -2.759 -1.784 1.00 0.00 N ATOM 58 CA GLU A 146 10.711 -1.489 -1.974 1.00 0.00 C ATOM 59 C GLU A 146 10.568 -0.771 -0.640 1.00 0.00 C ATOM 60 O GLU A 146 10.248 -1.384 0.378 1.00 0.00 O ATOM 61 CB GLU A 146 9.324 -1.666 -2.609 1.00 0.00 C ATOM 62 CG GLU A 146 9.030 -3.060 -3.166 1.00 0.00 C ATOM 63 CD GLU A 146 9.925 -3.447 -4.332 1.00 0.00 C ATOM 64 OE1 GLU A 146 9.628 -3.035 -5.471 1.00 0.00 O ATOM 65 OE2 GLU A 146 10.923 -4.168 -4.117 1.00 0.00 O ATOM 0 H GLU A 146 10.784 -3.575 -1.902 1.00 0.00 H new ATOM 0 HA GLU A 146 11.321 -0.895 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 146 8.568 -1.425 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 146 9.217 -0.941 -3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 146 9.148 -3.794 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 146 7.989 -3.102 -3.487 1.00 0.00 H new ATOM 72 N ASP A 147 10.801 0.526 -0.663 1.00 0.00 N ATOM 73 CA ASP A 147 10.715 1.360 0.522 1.00 0.00 C ATOM 74 C ASP A 147 9.947 2.611 0.164 1.00 0.00 C ATOM 75 O ASP A 147 9.112 3.097 0.921 1.00 0.00 O ATOM 76 CB ASP A 147 12.121 1.717 1.017 1.00 0.00 C ATOM 77 CG ASP A 147 12.118 2.799 2.078 1.00 0.00 C ATOM 78 OD1 ASP A 147 12.019 2.467 3.277 1.00 0.00 O ATOM 79 OD2 ASP A 147 12.234 3.991 1.719 1.00 0.00 O ATOM 0 H ASP A 147 11.057 1.035 -1.509 1.00 0.00 H new ATOM 0 HA ASP A 147 10.202 0.827 1.322 1.00 0.00 H new ATOM 0 HB2 ASP A 147 12.597 0.823 1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 147 12.725 2.046 0.172 1.00 0.00 H new ATOM 84 N ARG A 148 10.204 3.085 -1.043 1.00 0.00 N ATOM 85 CA ARG A 148 9.532 4.254 -1.563 1.00 0.00 C ATOM 86 C ARG A 148 8.511 3.829 -2.598 1.00 0.00 C ATOM 87 O ARG A 148 7.944 4.645 -3.316 1.00 0.00 O ATOM 88 CB ARG A 148 10.536 5.249 -2.149 1.00 0.00 C ATOM 89 CG ARG A 148 11.498 4.623 -3.139 1.00 0.00 C ATOM 90 CD ARG A 148 12.546 5.612 -3.612 1.00 0.00 C ATOM 91 NE ARG A 148 13.630 4.935 -4.318 1.00 0.00 N ATOM 92 CZ ARG A 148 14.004 5.220 -5.563 1.00 0.00 C ATOM 93 NH1 ARG A 148 13.407 6.197 -6.235 1.00 0.00 N ATOM 94 NH2 ARG A 148 14.985 4.529 -6.132 1.00 0.00 N ATOM 0 H ARG A 148 10.881 2.670 -1.684 1.00 0.00 H new ATOM 0 HA ARG A 148 9.016 4.761 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 148 9.992 6.054 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 148 11.105 5.700 -1.336 1.00 0.00 H new ATOM 0 HG2 ARG A 148 11.989 3.767 -2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 148 10.942 4.246 -3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 148 12.084 6.349 -4.270 1.00 0.00 H new ATOM 0 HD3 ARG A 148 12.949 6.156 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 148 14.133 4.197 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 148 12.658 6.733 -5.797 1.00 0.00 H new ATOM 0 HH12 ARG A 148 13.698 6.411 -7.189 1.00 0.00 H new ATOM 0 HH21 ARG A 148 15.449 3.782 -5.615 1.00 0.00 H new ATOM 0 HH22 ARG A 148 15.274 4.745 -7.086 1.00 0.00 H new ATOM 108 N TYR A 149 8.307 2.527 -2.681 1.00 0.00 N ATOM 109 CA TYR A 149 7.202 1.966 -3.432 1.00 0.00 C ATOM 110 C TYR A 149 6.282 1.255 -2.453 1.00 0.00 C ATOM 111 O TYR A 149 5.115 0.986 -2.736 1.00 0.00 O ATOM 112 CB TYR A 149 7.717 1.009 -4.504 1.00 0.00 C ATOM 113 CG TYR A 149 6.627 0.372 -5.340 1.00 0.00 C ATOM 114 CD1 TYR A 149 5.948 1.105 -6.304 1.00 0.00 C ATOM 115 CD2 TYR A 149 6.271 -0.961 -5.159 1.00 0.00 C ATOM 116 CE1 TYR A 149 4.948 0.530 -7.065 1.00 0.00 C ATOM 117 CE2 TYR A 149 5.272 -1.541 -5.915 1.00 0.00 C ATOM 118 CZ TYR A 149 4.615 -0.793 -6.865 1.00 0.00 C ATOM 119 OH TYR A 149 3.621 -1.368 -7.619 1.00 0.00 O ATOM 0 H TYR A 149 8.902 1.831 -2.231 1.00 0.00 H new ATOM 0 HA TYR A 149 6.651 2.754 -3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 149 8.396 1.550 -5.163 1.00 0.00 H new ATOM 0 HB3 TYR A 149 8.299 0.222 -4.024 1.00 0.00 H new ATOM 0 HD1 TYR A 149 6.206 2.142 -6.462 1.00 0.00 H new ATOM 0 HD2 TYR A 149 6.785 -1.552 -4.415 1.00 0.00 H new ATOM 0 HE1 TYR A 149 4.430 1.113 -7.812 1.00 0.00 H new ATOM 0 HE2 TYR A 149 5.007 -2.577 -5.762 1.00 0.00 H new ATOM 0 HH TYR A 149 3.511 -2.305 -7.355 1.00 0.00 H new ATOM 129 N TYR A 150 6.822 1.020 -1.261 1.00 0.00 N ATOM 130 CA TYR A 150 6.106 0.340 -0.198 1.00 0.00 C ATOM 131 C TYR A 150 5.042 1.264 0.387 1.00 0.00 C ATOM 132 O TYR A 150 4.050 0.812 0.956 1.00 0.00 O ATOM 133 CB TYR A 150 7.088 -0.076 0.900 1.00 0.00 C ATOM 134 CG TYR A 150 6.520 -1.051 1.911 1.00 0.00 C ATOM 135 CD1 TYR A 150 5.830 -0.603 3.029 1.00 0.00 C ATOM 136 CD2 TYR A 150 6.682 -2.419 1.746 1.00 0.00 C ATOM 137 CE1 TYR A 150 5.316 -1.488 3.952 1.00 0.00 C ATOM 138 CE2 TYR A 150 6.169 -3.316 2.666 1.00 0.00 C ATOM 139 CZ TYR A 150 5.488 -2.843 3.769 1.00 0.00 C ATOM 140 OH TYR A 150 4.968 -3.728 4.688 1.00 0.00 O ATOM 0 H TYR A 150 7.770 1.298 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 150 5.622 -0.548 -0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 150 7.966 -0.524 0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 150 7.427 0.817 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 150 5.694 0.458 3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 150 7.218 -2.790 0.885 1.00 0.00 H new ATOM 0 HE1 TYR A 150 4.781 -1.121 4.815 1.00 0.00 H new ATOM 0 HE2 TYR A 150 6.301 -4.378 2.522 1.00 0.00 H new ATOM 0 HH TYR A 150 5.175 -4.645 4.412 1.00 0.00 H new ATOM 150 N ARG A 151 5.284 2.568 0.240 1.00 0.00 N ATOM 151 CA ARG A 151 4.410 3.616 0.784 1.00 0.00 C ATOM 152 C ARG A 151 2.931 3.398 0.444 1.00 0.00 C ATOM 153 O ARG A 151 2.057 3.728 1.246 1.00 0.00 O ATOM 154 CB ARG A 151 4.865 5.013 0.307 1.00 0.00 C ATOM 155 CG ARG A 151 4.473 5.409 -1.127 1.00 0.00 C ATOM 156 CD ARG A 151 5.029 4.451 -2.171 1.00 0.00 C ATOM 157 NE ARG A 151 5.120 5.053 -3.505 1.00 0.00 N ATOM 158 CZ ARG A 151 4.176 4.960 -4.451 1.00 0.00 C ATOM 159 NH1 ARG A 151 3.040 4.325 -4.213 1.00 0.00 N ATOM 160 NH2 ARG A 151 4.370 5.500 -5.645 1.00 0.00 N ATOM 0 H ARG A 151 6.095 2.931 -0.261 1.00 0.00 H new ATOM 0 HA ARG A 151 4.501 3.557 1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 151 4.456 5.757 0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 151 5.950 5.066 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 151 3.386 5.438 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 151 4.835 6.416 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 151 6.019 4.117 -1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 151 4.395 3.566 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 151 5.963 5.581 -3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 151 2.875 3.899 -3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 151 2.329 4.261 -4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 151 5.242 5.990 -5.848 1.00 0.00 H new ATOM 0 HH22 ARG A 151 3.648 5.426 -6.362 1.00 0.00 H new ATOM 174 N GLU A 152 2.657 2.844 -0.733 1.00 0.00 N ATOM 175 CA GLU A 152 1.288 2.639 -1.174 1.00 0.00 C ATOM 176 C GLU A 152 1.264 1.776 -2.429 1.00 0.00 C ATOM 177 O GLU A 152 1.372 2.286 -3.543 1.00 0.00 O ATOM 178 CB GLU A 152 0.635 3.987 -1.457 1.00 0.00 C ATOM 179 CG GLU A 152 -0.881 3.956 -1.476 1.00 0.00 C ATOM 180 CD GLU A 152 -1.479 5.337 -1.634 1.00 0.00 C ATOM 181 OE1 GLU A 152 -1.510 5.850 -2.772 1.00 0.00 O ATOM 182 OE2 GLU A 152 -1.909 5.921 -0.620 1.00 0.00 O ATOM 0 H GLU A 152 3.366 2.530 -1.396 1.00 0.00 H new ATOM 0 HA GLU A 152 0.733 2.128 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU A 152 0.962 4.701 -0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 152 0.991 4.355 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -1.219 3.320 -2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -1.245 3.508 -0.552 1.00 0.00 H new ATOM 189 N ASN A 153 1.157 0.472 -2.246 1.00 0.00 N ATOM 190 CA ASN A 153 1.124 -0.453 -3.371 1.00 0.00 C ATOM 191 C ASN A 153 -0.197 -0.318 -4.132 1.00 0.00 C ATOM 192 O ASN A 153 -1.226 0.060 -3.559 1.00 0.00 O ATOM 193 CB ASN A 153 1.336 -1.895 -2.887 1.00 0.00 C ATOM 194 CG ASN A 153 0.179 -2.424 -2.061 1.00 0.00 C ATOM 195 OD1 ASN A 153 -0.689 -3.204 -2.681 1.00 0.00 O flip ATOM 196 ND2 ASN A 153 0.091 -2.172 -0.864 1.00 0.00 N flip ATOM 0 H ASN A 153 1.091 0.027 -1.330 1.00 0.00 H new ATOM 0 HA ASN A 153 1.936 -0.203 -4.054 1.00 0.00 H new ATOM 0 HB2 ASN A 153 1.484 -2.543 -3.751 1.00 0.00 H new ATOM 0 HB3 ASN A 153 2.249 -1.942 -2.293 1.00 0.00 H new ATOM 0 HD21 ASN A 153 0.780 -1.565 -0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -0.671 -2.569 -0.314 1.00 0.00 H new ATOM 203 N MET A 154 -0.170 -0.619 -5.422 1.00 0.00 N ATOM 204 CA MET A 154 -1.341 -0.428 -6.273 1.00 0.00 C ATOM 205 C MET A 154 -2.017 -1.750 -6.626 1.00 0.00 C ATOM 206 O MET A 154 -2.844 -1.807 -7.534 1.00 0.00 O ATOM 207 CB MET A 154 -0.963 0.311 -7.556 1.00 0.00 C ATOM 208 CG MET A 154 -0.946 1.821 -7.407 1.00 0.00 C ATOM 209 SD MET A 154 -2.563 2.478 -6.950 1.00 0.00 S ATOM 210 CE MET A 154 -2.243 4.238 -7.009 1.00 0.00 C ATOM 0 H MET A 154 0.646 -0.996 -5.904 1.00 0.00 H new ATOM 0 HA MET A 154 -2.050 0.172 -5.702 1.00 0.00 H new ATOM 0 HB2 MET A 154 0.022 -0.024 -7.881 1.00 0.00 H new ATOM 0 HB3 MET A 154 -1.668 0.040 -8.342 1.00 0.00 H new ATOM 0 HG2 MET A 154 -0.214 2.102 -6.649 1.00 0.00 H new ATOM 0 HG3 MET A 154 -0.623 2.273 -8.345 1.00 0.00 H new ATOM 0 HE1 MET A 154 -3.151 4.782 -6.749 1.00 0.00 H new ATOM 0 HE2 MET A 154 -1.455 4.488 -6.299 1.00 0.00 H new ATOM 0 HE3 MET A 154 -1.928 4.517 -8.014 1.00 0.00 H new ATOM 220 N ALA A 155 -1.673 -2.806 -5.897 1.00 0.00 N ATOM 221 CA ALA A 155 -2.289 -4.122 -6.105 1.00 0.00 C ATOM 222 C ALA A 155 -3.797 -4.067 -5.862 1.00 0.00 C ATOM 223 O ALA A 155 -4.555 -4.870 -6.399 1.00 0.00 O ATOM 224 CB ALA A 155 -1.645 -5.162 -5.200 1.00 0.00 C ATOM 0 H ALA A 155 -0.972 -2.782 -5.156 1.00 0.00 H new ATOM 0 HA ALA A 155 -2.122 -4.411 -7.143 1.00 0.00 H new ATOM 0 HB1 ALA A 155 -2.114 -6.131 -5.368 1.00 0.00 H new ATOM 0 HB2 ALA A 155 -0.581 -5.231 -5.424 1.00 0.00 H new ATOM 0 HB3 ALA A 155 -1.778 -4.870 -4.158 1.00 0.00 H new ATOM 230 N ARG A 156 -4.219 -3.096 -5.064 1.00 0.00 N ATOM 231 CA ARG A 156 -5.631 -2.887 -4.767 1.00 0.00 C ATOM 232 C ARG A 156 -6.303 -2.039 -5.850 1.00 0.00 C ATOM 233 O ARG A 156 -7.253 -1.310 -5.579 1.00 0.00 O ATOM 234 CB ARG A 156 -5.778 -2.224 -3.388 1.00 0.00 C ATOM 235 CG ARG A 156 -4.741 -1.141 -3.095 1.00 0.00 C ATOM 236 CD ARG A 156 -5.013 0.145 -3.860 1.00 0.00 C ATOM 237 NE ARG A 156 -3.907 1.095 -3.749 1.00 0.00 N ATOM 238 CZ ARG A 156 -4.062 2.416 -3.644 1.00 0.00 C ATOM 239 NH1 ARG A 156 -5.273 2.943 -3.534 1.00 0.00 N ATOM 240 NH2 ARG A 156 -3.002 3.212 -3.632 1.00 0.00 N ATOM 0 H ARG A 156 -3.595 -2.432 -4.605 1.00 0.00 H new ATOM 0 HA ARG A 156 -6.130 -3.856 -4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 156 -6.774 -1.787 -3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 156 -5.709 -2.994 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 156 -4.733 -0.930 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 156 -3.749 -1.512 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 156 -5.186 -0.088 -4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 156 -5.925 0.606 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 156 -2.957 0.724 -3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 156 -6.094 2.338 -3.529 1.00 0.00 H new ATOM 0 HH12 ARG A 156 -5.384 3.954 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 156 -2.065 2.815 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 156 -3.123 4.222 -3.552 1.00 0.00 H new ATOM 254 N TYR A 157 -5.807 -2.160 -7.077 1.00 0.00 N ATOM 255 CA TYR A 157 -6.293 -1.368 -8.204 1.00 0.00 C ATOM 256 C TYR A 157 -7.807 -1.537 -8.450 1.00 0.00 C ATOM 257 O TYR A 157 -8.522 -0.536 -8.524 1.00 0.00 O ATOM 258 CB TYR A 157 -5.508 -1.721 -9.473 1.00 0.00 C ATOM 259 CG TYR A 157 -5.931 -0.935 -10.694 1.00 0.00 C ATOM 260 CD1 TYR A 157 -5.511 0.375 -10.878 1.00 0.00 C ATOM 261 CD2 TYR A 157 -6.756 -1.502 -11.656 1.00 0.00 C ATOM 262 CE1 TYR A 157 -5.899 1.097 -11.987 1.00 0.00 C ATOM 263 CE2 TYR A 157 -7.151 -0.787 -12.769 1.00 0.00 C ATOM 264 CZ TYR A 157 -6.721 0.514 -12.930 1.00 0.00 C ATOM 265 OH TYR A 157 -7.120 1.236 -14.034 1.00 0.00 O ATOM 0 H TYR A 157 -5.058 -2.809 -7.319 1.00 0.00 H new ATOM 0 HA TYR A 157 -6.131 -0.321 -7.948 1.00 0.00 H new ATOM 0 HB2 TYR A 157 -4.447 -1.549 -9.292 1.00 0.00 H new ATOM 0 HB3 TYR A 157 -5.628 -2.785 -9.678 1.00 0.00 H new ATOM 0 HD1 TYR A 157 -4.870 0.836 -10.141 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -7.095 -2.520 -11.532 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -5.561 2.114 -12.117 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -7.792 -1.243 -13.509 1.00 0.00 H new ATOM 0 HH TYR A 157 -7.695 0.679 -14.599 1.00 0.00 H new ATOM 275 N PRO A 158 -8.324 -2.791 -8.574 1.00 0.00 N ATOM 276 CA PRO A 158 -9.746 -3.047 -8.864 1.00 0.00 C ATOM 277 C PRO A 158 -10.690 -2.247 -7.969 1.00 0.00 C ATOM 278 O PRO A 158 -11.670 -1.671 -8.440 1.00 0.00 O ATOM 279 CB PRO A 158 -9.918 -4.555 -8.605 1.00 0.00 C ATOM 280 CG PRO A 158 -8.642 -5.010 -7.980 1.00 0.00 C ATOM 281 CD PRO A 158 -7.585 -4.057 -8.449 1.00 0.00 C ATOM 0 HA PRO A 158 -9.997 -2.746 -9.881 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -10.765 -4.744 -7.946 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -10.111 -5.091 -9.534 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -8.717 -5.004 -6.893 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -8.405 -6.032 -8.277 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -6.765 -3.978 -7.735 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -7.152 -4.369 -9.399 1.00 0.00 H new ATOM 289 N ASN A 159 -10.385 -2.199 -6.682 1.00 0.00 N ATOM 290 CA ASN A 159 -11.218 -1.477 -5.731 1.00 0.00 C ATOM 291 C ASN A 159 -10.402 -0.456 -4.956 1.00 0.00 C ATOM 292 O ASN A 159 -10.488 -0.371 -3.731 1.00 0.00 O ATOM 293 CB ASN A 159 -11.930 -2.439 -4.768 1.00 0.00 C ATOM 294 CG ASN A 159 -11.058 -3.598 -4.328 1.00 0.00 C ATOM 295 OD1 ASN A 159 -10.284 -3.493 -3.374 1.00 0.00 O ATOM 296 ND2 ASN A 159 -11.199 -4.725 -5.009 1.00 0.00 N ATOM 0 H ASN A 159 -9.568 -2.651 -6.271 1.00 0.00 H new ATOM 0 HA ASN A 159 -11.980 -0.946 -6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 159 -12.258 -1.885 -3.888 1.00 0.00 H new ATOM 0 HB3 ASN A 159 -12.826 -2.830 -5.251 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -10.656 -5.549 -4.750 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -11.851 -4.769 -5.792 1.00 0.00 H new ATOM 303 N GLN A 160 -9.611 0.330 -5.683 1.00 0.00 N ATOM 304 CA GLN A 160 -8.862 1.427 -5.078 1.00 0.00 C ATOM 305 C GLN A 160 -9.820 2.500 -4.576 1.00 0.00 C ATOM 306 O GLN A 160 -9.486 3.288 -3.694 1.00 0.00 O ATOM 307 CB GLN A 160 -7.869 2.035 -6.075 1.00 0.00 C ATOM 308 CG GLN A 160 -8.517 2.600 -7.333 1.00 0.00 C ATOM 309 CD GLN A 160 -7.537 3.372 -8.203 1.00 0.00 C ATOM 310 OE1 GLN A 160 -6.564 4.006 -7.569 1.00 0.00 O flip ATOM 311 NE2 GLN A 160 -7.663 3.410 -9.427 1.00 0.00 N flip ATOM 0 H GLN A 160 -9.473 0.228 -6.688 1.00 0.00 H new ATOM 0 HA GLN A 160 -8.296 1.027 -4.236 1.00 0.00 H new ATOM 0 HB2 GLN A 160 -7.312 2.829 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 160 -7.146 1.271 -6.363 1.00 0.00 H new ATOM 0 HG2 GLN A 160 -8.946 1.783 -7.913 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -9.340 3.256 -7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 160 -8.428 2.907 -9.877 1.00 0.00 H new ATOM 0 HE22 GLN A 160 -7.003 3.945 -9.991 1.00 0.00 H new ATOM 320 N VAL A 161 -11.011 2.513 -5.152 1.00 0.00 N ATOM 321 CA VAL A 161 -12.052 3.435 -4.744 1.00 0.00 C ATOM 322 C VAL A 161 -12.868 2.822 -3.614 1.00 0.00 C ATOM 323 O VAL A 161 -13.785 2.036 -3.853 1.00 0.00 O ATOM 324 CB VAL A 161 -12.997 3.779 -5.913 1.00 0.00 C ATOM 325 CG1 VAL A 161 -13.973 4.877 -5.512 1.00 0.00 C ATOM 326 CG2 VAL A 161 -12.208 4.182 -7.150 1.00 0.00 C ATOM 0 H VAL A 161 -11.280 1.887 -5.911 1.00 0.00 H new ATOM 0 HA VAL A 161 -11.568 4.352 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 161 -13.572 2.885 -6.157 1.00 0.00 H new ATOM 0 HG11 VAL A 161 -14.630 5.104 -6.351 1.00 0.00 H new ATOM 0 HG12 VAL A 161 -14.570 4.541 -4.664 1.00 0.00 H new ATOM 0 HG13 VAL A 161 -13.418 5.773 -5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 161 -12.898 4.420 -7.960 1.00 0.00 H new ATOM 0 HG22 VAL A 161 -11.599 5.057 -6.924 1.00 0.00 H new ATOM 0 HG23 VAL A 161 -11.562 3.358 -7.454 1.00 0.00 H new ATOM 336 N TYR A 162 -12.516 3.156 -2.385 1.00 0.00 N ATOM 337 CA TYR A 162 -13.229 2.638 -1.232 1.00 0.00 C ATOM 338 C TYR A 162 -14.482 3.466 -0.971 1.00 0.00 C ATOM 339 O TYR A 162 -15.589 2.933 -0.892 1.00 0.00 O ATOM 340 CB TYR A 162 -12.326 2.633 0.005 1.00 0.00 C ATOM 341 CG TYR A 162 -13.040 2.206 1.268 1.00 0.00 C ATOM 342 CD1 TYR A 162 -13.536 0.914 1.411 1.00 0.00 C ATOM 343 CD2 TYR A 162 -13.226 3.100 2.316 1.00 0.00 C ATOM 344 CE1 TYR A 162 -14.197 0.525 2.560 1.00 0.00 C ATOM 345 CE2 TYR A 162 -13.887 2.718 3.468 1.00 0.00 C ATOM 346 CZ TYR A 162 -14.369 1.430 3.585 1.00 0.00 C ATOM 347 OH TYR A 162 -15.038 1.050 4.729 1.00 0.00 O ATOM 0 H TYR A 162 -11.743 3.782 -2.161 1.00 0.00 H new ATOM 0 HA TYR A 162 -13.526 1.611 -1.443 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -11.484 1.964 -0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -11.914 3.632 0.149 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -13.402 0.203 0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 162 -12.848 4.108 2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -14.576 -0.482 2.654 1.00 0.00 H new ATOM 0 HE2 TYR A 162 -14.026 3.424 4.273 1.00 0.00 H new ATOM 0 HH TYR A 162 -15.072 1.804 5.354 1.00 0.00 H new ATOM 357 N TYR A 163 -14.294 4.770 -0.848 1.00 0.00 N ATOM 358 CA TYR A 163 -15.396 5.691 -0.603 1.00 0.00 C ATOM 359 C TYR A 163 -14.899 7.113 -0.802 1.00 0.00 C ATOM 360 O TYR A 163 -15.092 7.709 -1.857 1.00 0.00 O ATOM 361 CB TYR A 163 -15.942 5.507 0.816 1.00 0.00 C ATOM 362 CG TYR A 163 -17.304 6.123 1.037 1.00 0.00 C ATOM 363 CD1 TYR A 163 -18.455 5.447 0.659 1.00 0.00 C ATOM 364 CD2 TYR A 163 -17.442 7.371 1.631 1.00 0.00 C ATOM 365 CE1 TYR A 163 -19.704 5.994 0.867 1.00 0.00 C ATOM 366 CE2 TYR A 163 -18.691 7.927 1.840 1.00 0.00 C ATOM 367 CZ TYR A 163 -19.818 7.234 1.457 1.00 0.00 C ATOM 368 OH TYR A 163 -21.065 7.772 1.670 1.00 0.00 O ATOM 0 H TYR A 163 -13.381 5.219 -0.914 1.00 0.00 H new ATOM 0 HA TYR A 163 -16.206 5.486 -1.302 1.00 0.00 H new ATOM 0 HB2 TYR A 163 -15.997 4.441 1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 163 -15.238 5.944 1.524 1.00 0.00 H new ATOM 0 HD1 TYR A 163 -18.372 4.476 0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 163 -16.560 7.916 1.934 1.00 0.00 H new ATOM 0 HE1 TYR A 163 -20.589 5.452 0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 163 -18.782 8.899 2.301 1.00 0.00 H new ATOM 0 HH TYR A 163 -20.974 8.650 2.095 1.00 0.00 H new ATOM 378 N ARG A 164 -14.233 7.643 0.213 1.00 0.00 N ATOM 379 CA ARG A 164 -13.515 8.899 0.071 1.00 0.00 C ATOM 380 C ARG A 164 -12.079 8.629 -0.385 1.00 0.00 C ATOM 381 O ARG A 164 -11.575 9.320 -1.271 1.00 0.00 O ATOM 382 CB ARG A 164 -13.546 9.702 1.370 1.00 0.00 C ATOM 383 CG ARG A 164 -14.944 10.150 1.757 1.00 0.00 C ATOM 384 CD ARG A 164 -14.952 10.918 3.063 1.00 0.00 C ATOM 385 NE ARG A 164 -14.144 12.134 2.996 1.00 0.00 N ATOM 386 CZ ARG A 164 -14.207 13.111 3.894 1.00 0.00 C ATOM 387 NH1 ARG A 164 -15.103 13.055 4.875 1.00 0.00 N ATOM 388 NH2 ARG A 164 -13.391 14.154 3.799 1.00 0.00 N ATOM 0 H ARG A 164 -14.175 7.224 1.141 1.00 0.00 H new ATOM 0 HA ARG A 164 -14.011 9.501 -0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 164 -13.128 9.097 2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 164 -12.906 10.578 1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 164 -15.356 10.776 0.966 1.00 0.00 H new ATOM 0 HG3 ARG A 164 -15.593 9.279 1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 164 -15.978 11.180 3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 164 -14.576 10.278 3.861 1.00 0.00 H new ATOM 0 HE ARG A 164 -13.495 12.238 2.216 1.00 0.00 H new ATOM 0 HH11 ARG A 164 -15.742 12.262 4.938 1.00 0.00 H new ATOM 0 HH12 ARG A 164 -15.152 13.805 5.565 1.00 0.00 H new ATOM 0 HH21 ARG A 164 -12.716 14.205 3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 164 -13.440 14.904 4.489 1.00 0.00 H new ATOM 402 N PRO A 165 -11.382 7.627 0.208 1.00 0.00 N ATOM 403 CA PRO A 165 -10.130 7.126 -0.359 1.00 0.00 C ATOM 404 C PRO A 165 -10.368 6.504 -1.733 1.00 0.00 C ATOM 405 O PRO A 165 -10.881 5.386 -1.843 1.00 0.00 O ATOM 406 CB PRO A 165 -9.661 6.062 0.643 1.00 0.00 C ATOM 407 CG PRO A 165 -10.393 6.366 1.903 1.00 0.00 C ATOM 408 CD PRO A 165 -11.710 6.948 1.479 1.00 0.00 C ATOM 0 HA PRO A 165 -9.394 7.916 -0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 165 -9.889 5.057 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 165 -8.582 6.110 0.792 1.00 0.00 H new ATOM 0 HG2 PRO A 165 -10.537 5.465 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 165 -9.835 7.070 2.520 1.00 0.00 H new ATOM 0 HD2 PRO A 165 -12.466 6.175 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 165 -12.100 7.646 2.220 1.00 0.00 H new ATOM 416 N VAL A 166 -10.042 7.254 -2.771 1.00 0.00 N ATOM 417 CA VAL A 166 -10.292 6.827 -4.141 1.00 0.00 C ATOM 418 C VAL A 166 -8.979 6.491 -4.859 1.00 0.00 C ATOM 419 O VAL A 166 -8.963 5.776 -5.863 1.00 0.00 O ATOM 420 CB VAL A 166 -11.074 7.925 -4.904 1.00 0.00 C ATOM 421 CG1 VAL A 166 -10.307 9.239 -4.899 1.00 0.00 C ATOM 422 CG2 VAL A 166 -11.397 7.491 -6.325 1.00 0.00 C ATOM 0 H VAL A 166 -9.600 8.170 -2.692 1.00 0.00 H new ATOM 0 HA VAL A 166 -10.897 5.921 -4.118 1.00 0.00 H new ATOM 0 HB VAL A 166 -12.019 8.080 -4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 166 -10.876 9.995 -5.441 1.00 0.00 H new ATOM 0 HG12 VAL A 166 -10.155 9.567 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 166 -9.340 9.098 -5.382 1.00 0.00 H new ATOM 0 HG21 VAL A 166 -11.946 8.285 -6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 166 -10.471 7.289 -6.863 1.00 0.00 H new ATOM 0 HG23 VAL A 166 -12.006 6.587 -6.300 1.00 0.00 H new ATOM 432 N CYS A 167 -7.880 7.004 -4.326 1.00 0.00 N ATOM 433 CA CYS A 167 -6.560 6.758 -4.886 1.00 0.00 C ATOM 434 C CYS A 167 -5.532 6.683 -3.767 1.00 0.00 C ATOM 435 O CYS A 167 -5.086 5.567 -3.434 1.00 0.00 O ATOM 436 CB CYS A 167 -6.184 7.859 -5.881 1.00 0.00 C ATOM 437 SG CYS A 167 -7.267 7.938 -7.327 1.00 0.00 S ATOM 438 OXT CYS A 167 -5.202 7.741 -3.199 1.00 0.00 O ATOM 0 H CYS A 167 -7.878 7.599 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 167 -6.576 5.807 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 167 -6.206 8.821 -5.369 1.00 0.00 H new ATOM 0 HB3 CYS A 167 -5.159 7.699 -6.215 1.00 0.00 H new ATOM 0 HG CYS A 167 -8.156 6.992 -7.256 1.00 0.00 H new TER 444 CYS A 167