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 159 ASN : amide:sc= 1.47 K(o=2.7,f=-0.71) USER MOD Set 1.2: A 162 TYR OH : rot -114:sc= 1.2 USER MOD Single : A 143 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.61) USER MOD Single : A 145 TYR OH : rot 165:sc= -0.196 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 X(o=0,f=0) USER MOD Single : A 154 MET CE :methyl -137:sc= -0.58 (180deg=-2.25!) USER MOD Single : A 155 TYR OH : rot 98:sc= 0.0658 USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 160 GLN :FLIP amide:sc= -1.32! C(o=-2.9!,f=-1.3!) USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 167 CYS SG : rot -70:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 -16.503 3.967 -7.028 1.00 0.00 N ATOM 2 CA GLY A 142 -16.178 3.430 -5.687 1.00 0.00 C ATOM 3 C GLY A 142 -14.890 2.640 -5.693 1.00 0.00 C ATOM 4 O GLY A 142 -14.666 1.815 -6.578 1.00 0.00 O ATOM 0 HA2 GLY A 142 -16.096 4.253 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 142 -16.993 2.793 -5.344 1.00 0.00 H new ATOM 10 N ASN A 143 -14.035 2.902 -4.717 1.00 0.00 N ATOM 11 CA ASN A 143 -12.778 2.180 -4.585 1.00 0.00 C ATOM 12 C ASN A 143 -12.787 1.342 -3.313 1.00 0.00 C ATOM 13 O ASN A 143 -13.432 1.710 -2.329 1.00 0.00 O ATOM 14 CB ASN A 143 -11.591 3.150 -4.536 1.00 0.00 C ATOM 15 CG ASN A 143 -10.253 2.431 -4.550 1.00 0.00 C ATOM 16 OD1 ASN A 143 -10.077 1.442 -5.258 1.00 0.00 O ATOM 17 ND2 ASN A 143 -9.310 2.887 -3.731 1.00 0.00 N ATOM 0 H ASN A 143 -14.189 3.612 -4.001 1.00 0.00 H new ATOM 0 HA ASN A 143 -12.671 1.532 -5.455 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -11.645 3.828 -5.388 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -11.662 3.761 -3.636 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -8.408 2.413 -3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -9.488 3.711 -3.157 1.00 0.00 H new ATOM 24 N ASP A 144 -12.096 0.213 -3.355 1.00 0.00 N ATOM 25 CA ASP A 144 -11.893 -0.632 -2.184 1.00 0.00 C ATOM 26 C ASP A 144 -10.874 -1.705 -2.500 1.00 0.00 C ATOM 27 O ASP A 144 -10.815 -2.190 -3.629 1.00 0.00 O ATOM 28 CB ASP A 144 -13.198 -1.287 -1.719 1.00 0.00 C ATOM 29 CG ASP A 144 -12.949 -2.441 -0.764 1.00 0.00 C ATOM 30 OD1 ASP A 144 -12.241 -2.242 0.249 1.00 0.00 O ATOM 31 OD2 ASP A 144 -13.421 -3.561 -1.046 1.00 0.00 O ATOM 0 H ASP A 144 -11.658 -0.146 -4.204 1.00 0.00 H new ATOM 0 HA ASP A 144 -11.531 0.004 -1.376 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -13.824 -0.540 -1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -13.751 -1.648 -2.586 1.00 0.00 H new ATOM 36 N TYR A 145 -10.064 -2.075 -1.519 1.00 0.00 N ATOM 37 CA TYR A 145 -9.134 -3.157 -1.715 1.00 0.00 C ATOM 38 C TYR A 145 -9.756 -4.465 -1.229 1.00 0.00 C ATOM 39 O TYR A 145 -10.054 -5.362 -2.017 1.00 0.00 O ATOM 40 CB TYR A 145 -7.771 -2.879 -1.038 1.00 0.00 C ATOM 41 CG TYR A 145 -7.761 -2.684 0.472 1.00 0.00 C ATOM 42 CD1 TYR A 145 -7.600 -3.757 1.340 1.00 0.00 C ATOM 43 CD2 TYR A 145 -7.854 -1.426 1.022 1.00 0.00 C ATOM 44 CE1 TYR A 145 -7.546 -3.573 2.707 1.00 0.00 C ATOM 45 CE2 TYR A 145 -7.788 -1.230 2.384 1.00 0.00 C ATOM 46 CZ TYR A 145 -7.637 -2.304 3.224 1.00 0.00 C ATOM 47 OH TYR A 145 -7.572 -2.102 4.578 1.00 0.00 O ATOM 0 H TYR A 145 -10.037 -1.644 -0.595 1.00 0.00 H new ATOM 0 HA TYR A 145 -8.928 -3.247 -2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -7.103 -3.708 -1.274 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -7.345 -1.986 -1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -7.515 -4.755 0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -7.982 -0.573 0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -7.433 -4.421 3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -7.855 -0.232 2.790 1.00 0.00 H new ATOM 0 HH TYR A 145 -7.411 -1.153 4.760 1.00 0.00 H new ATOM 57 N GLU A 146 -9.980 -4.525 0.070 1.00 0.00 N ATOM 58 CA GLU A 146 -10.561 -5.669 0.751 1.00 0.00 C ATOM 59 C GLU A 146 -11.175 -5.179 2.053 1.00 0.00 C ATOM 60 O GLU A 146 -11.537 -5.967 2.926 1.00 0.00 O ATOM 61 CB GLU A 146 -9.498 -6.740 1.058 1.00 0.00 C ATOM 62 CG GLU A 146 -8.950 -7.458 -0.165 1.00 0.00 C ATOM 63 CD GLU A 146 -7.965 -8.553 0.194 1.00 0.00 C ATOM 64 OE1 GLU A 146 -8.405 -9.692 0.446 1.00 0.00 O ATOM 65 OE2 GLU A 146 -6.746 -8.284 0.215 1.00 0.00 O ATOM 0 H GLU A 146 -9.756 -3.755 0.701 1.00 0.00 H new ATOM 0 HA GLU A 146 -11.314 -6.123 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -8.670 -6.269 1.588 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -9.930 -7.479 1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -9.777 -7.889 -0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -8.461 -6.735 -0.818 1.00 0.00 H new ATOM 72 N ASP A 147 -11.313 -3.857 2.158 1.00 0.00 N ATOM 73 CA ASP A 147 -11.708 -3.222 3.408 1.00 0.00 C ATOM 74 C ASP A 147 -12.027 -1.741 3.192 1.00 0.00 C ATOM 75 O ASP A 147 -13.146 -1.306 3.463 1.00 0.00 O ATOM 76 CB ASP A 147 -10.612 -3.381 4.465 1.00 0.00 C ATOM 77 CG ASP A 147 -11.061 -2.929 5.837 1.00 0.00 C ATOM 78 OD1 ASP A 147 -11.923 -3.609 6.434 1.00 0.00 O ATOM 79 OD2 ASP A 147 -10.537 -1.914 6.335 1.00 0.00 O ATOM 0 H ASP A 147 -11.156 -3.207 1.388 1.00 0.00 H new ATOM 0 HA ASP A 147 -12.610 -3.718 3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -10.306 -4.426 4.512 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -9.736 -2.806 4.165 1.00 0.00 H new ATOM 84 N ARG A 148 -11.052 -0.959 2.702 1.00 0.00 N ATOM 85 CA ARG A 148 -11.311 0.452 2.409 1.00 0.00 C ATOM 86 C ARG A 148 -10.849 0.876 1.002 1.00 0.00 C ATOM 87 O ARG A 148 -11.687 1.221 0.185 1.00 0.00 O ATOM 88 CB ARG A 148 -10.729 1.391 3.482 1.00 0.00 C ATOM 89 CG ARG A 148 -9.219 1.344 3.642 1.00 0.00 C ATOM 90 CD ARG A 148 -8.714 2.500 4.495 1.00 0.00 C ATOM 91 NE ARG A 148 -9.004 3.802 3.884 1.00 0.00 N ATOM 92 CZ ARG A 148 -8.291 4.914 4.106 1.00 0.00 C ATOM 93 NH1 ARG A 148 -7.268 4.899 4.954 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.602 6.040 3.474 1.00 0.00 N ATOM 0 H ARG A 148 -10.102 -1.273 2.506 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.396 0.552 2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -11.020 2.414 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -11.186 1.147 4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -8.930 0.398 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -8.746 1.381 2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -9.176 2.451 5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -7.639 2.400 4.641 1.00 0.00 H new ATOM 0 HE ARG A 148 -9.800 3.864 3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -7.021 4.037 5.441 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -6.729 5.749 5.118 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -9.384 6.058 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -8.059 6.887 3.643 1.00 0.00 H new ATOM 108 N TYR A 149 -9.538 0.836 0.692 1.00 0.00 N ATOM 109 CA TYR A 149 -9.049 1.416 -0.571 1.00 0.00 C ATOM 110 C TYR A 149 -7.830 0.694 -1.155 1.00 0.00 C ATOM 111 O TYR A 149 -7.978 -0.114 -2.060 1.00 0.00 O ATOM 112 CB TYR A 149 -8.740 2.910 -0.428 1.00 0.00 C ATOM 113 CG TYR A 149 -9.968 3.778 -0.358 1.00 0.00 C ATOM 114 CD1 TYR A 149 -11.002 3.600 -1.261 1.00 0.00 C ATOM 115 CD2 TYR A 149 -10.085 4.785 0.587 1.00 0.00 C ATOM 116 CE1 TYR A 149 -12.127 4.399 -1.223 1.00 0.00 C ATOM 117 CE2 TYR A 149 -11.207 5.587 0.635 1.00 0.00 C ATOM 118 CZ TYR A 149 -12.225 5.390 -0.273 1.00 0.00 C ATOM 119 OH TYR A 149 -13.342 6.193 -0.237 1.00 0.00 O ATOM 0 H TYR A 149 -8.817 0.420 1.282 1.00 0.00 H new ATOM 0 HA TYR A 149 -9.871 1.280 -1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -8.145 3.064 0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -8.129 3.228 -1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -10.927 2.823 -2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -9.286 4.944 1.296 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -12.925 4.247 -1.934 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -11.287 6.365 1.380 1.00 0.00 H new ATOM 0 HH TYR A 149 -13.255 6.841 0.493 1.00 0.00 H new ATOM 129 N TYR A 150 -6.623 1.000 -0.670 1.00 0.00 N ATOM 130 CA TYR A 150 -5.421 0.363 -1.198 1.00 0.00 C ATOM 131 C TYR A 150 -4.520 -0.148 -0.079 1.00 0.00 C ATOM 132 O TYR A 150 -3.515 -0.804 -0.337 1.00 0.00 O ATOM 133 CB TYR A 150 -4.595 1.357 -2.007 1.00 0.00 C ATOM 134 CG TYR A 150 -5.311 2.614 -2.440 1.00 0.00 C ATOM 135 CD1 TYR A 150 -5.590 3.618 -1.522 1.00 0.00 C ATOM 136 CD2 TYR A 150 -5.686 2.808 -3.762 1.00 0.00 C ATOM 137 CE1 TYR A 150 -6.228 4.777 -1.908 1.00 0.00 C ATOM 138 CE2 TYR A 150 -6.321 3.970 -4.157 1.00 0.00 C ATOM 139 CZ TYR A 150 -6.592 4.950 -3.226 1.00 0.00 C ATOM 140 OH TYR A 150 -7.227 6.109 -3.614 1.00 0.00 O ATOM 0 H TYR A 150 -6.457 1.675 0.076 1.00 0.00 H new ATOM 0 HA TYR A 150 -5.761 -0.466 -1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -3.726 1.643 -1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -4.222 0.850 -2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.302 3.488 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -5.479 2.040 -4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -6.442 5.546 -1.181 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -6.604 4.110 -5.190 1.00 0.00 H new ATOM 0 HH TYR A 150 -7.414 6.073 -4.575 1.00 0.00 H new ATOM 150 N ARG A 151 -4.883 0.156 1.160 1.00 0.00 N ATOM 151 CA ARG A 151 -3.969 -0.005 2.297 1.00 0.00 C ATOM 152 C ARG A 151 -3.629 -1.459 2.651 1.00 0.00 C ATOM 153 O ARG A 151 -2.897 -1.689 3.609 1.00 0.00 O ATOM 154 CB ARG A 151 -4.533 0.691 3.539 1.00 0.00 C ATOM 155 CG ARG A 151 -4.141 2.151 3.676 1.00 0.00 C ATOM 156 CD ARG A 151 -4.882 3.065 2.708 1.00 0.00 C ATOM 157 NE ARG A 151 -4.644 4.467 3.039 1.00 0.00 N ATOM 158 CZ ARG A 151 -5.091 5.503 2.337 1.00 0.00 C ATOM 159 NH1 ARG A 151 -5.816 5.314 1.246 1.00 0.00 N ATOM 160 NH2 ARG A 151 -4.809 6.732 2.738 1.00 0.00 N ATOM 0 H ARG A 151 -5.804 0.516 1.410 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.037 0.459 1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -5.620 0.621 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -4.197 0.153 4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -4.337 2.479 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -3.068 2.250 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -4.553 2.866 1.688 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -5.951 2.853 2.746 1.00 0.00 H new ATOM 0 HE ARG A 151 -4.092 4.667 3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -6.036 4.367 0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -6.155 6.115 0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -4.252 6.879 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -5.148 7.533 2.205 1.00 0.00 H new ATOM 174 N GLU A 152 -4.139 -2.437 1.910 1.00 0.00 N ATOM 175 CA GLU A 152 -3.717 -3.818 2.135 1.00 0.00 C ATOM 176 C GLU A 152 -2.366 -4.023 1.473 1.00 0.00 C ATOM 177 O GLU A 152 -1.603 -4.927 1.821 1.00 0.00 O ATOM 178 CB GLU A 152 -4.722 -4.824 1.572 1.00 0.00 C ATOM 179 CG GLU A 152 -4.550 -6.229 2.127 1.00 0.00 C ATOM 180 CD GLU A 152 -4.552 -6.252 3.644 1.00 0.00 C ATOM 181 OE1 GLU A 152 -5.624 -6.056 4.247 1.00 0.00 O ATOM 182 OE2 GLU A 152 -3.467 -6.441 4.241 1.00 0.00 O ATOM 0 H GLU A 152 -4.826 -2.308 1.168 1.00 0.00 H new ATOM 0 HA GLU A 152 -3.654 -3.989 3.210 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -5.732 -4.477 1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -4.623 -4.856 0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -5.353 -6.865 1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -3.614 -6.650 1.760 1.00 0.00 H new ATOM 189 N ASN A 153 -2.082 -3.149 0.523 1.00 0.00 N ATOM 190 CA ASN A 153 -0.842 -3.193 -0.223 1.00 0.00 C ATOM 191 C ASN A 153 -0.050 -1.931 0.049 1.00 0.00 C ATOM 192 O ASN A 153 0.927 -1.944 0.796 1.00 0.00 O ATOM 193 CB ASN A 153 -1.122 -3.316 -1.725 1.00 0.00 C ATOM 194 CG ASN A 153 -1.792 -4.627 -2.093 1.00 0.00 C ATOM 195 OD1 ASN A 153 -3.019 -4.704 -2.193 1.00 0.00 O ATOM 196 ND2 ASN A 153 -0.998 -5.672 -2.278 1.00 0.00 N ATOM 0 H ASN A 153 -2.706 -2.390 0.249 1.00 0.00 H new ATOM 0 HA ASN A 153 -0.268 -4.064 0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -1.757 -2.488 -2.041 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -0.184 -3.226 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 153 -1.397 -6.581 -2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 153 0.012 -5.567 -2.186 1.00 0.00 H new ATOM 203 N MET A 154 -0.497 -0.838 -0.550 1.00 0.00 N ATOM 204 CA MET A 154 0.118 0.462 -0.356 1.00 0.00 C ATOM 205 C MET A 154 -0.757 1.541 -0.976 1.00 0.00 C ATOM 206 O MET A 154 -1.554 1.263 -1.873 1.00 0.00 O ATOM 207 CB MET A 154 1.510 0.514 -0.982 1.00 0.00 C ATOM 208 CG MET A 154 1.509 0.325 -2.488 1.00 0.00 C ATOM 209 SD MET A 154 2.841 1.236 -3.277 1.00 0.00 S ATOM 210 CE MET A 154 2.424 2.896 -2.741 1.00 0.00 C ATOM 0 H MET A 154 -1.296 -0.829 -1.184 1.00 0.00 H new ATOM 0 HA MET A 154 0.217 0.634 0.716 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.969 1.474 -0.745 1.00 0.00 H new ATOM 0 HB3 MET A 154 2.132 -0.258 -0.528 1.00 0.00 H new ATOM 0 HG2 MET A 154 1.606 -0.735 -2.721 1.00 0.00 H new ATOM 0 HG3 MET A 154 0.553 0.654 -2.895 1.00 0.00 H new ATOM 0 HE1 MET A 154 2.537 3.587 -3.576 1.00 0.00 H new ATOM 0 HE2 MET A 154 1.392 2.917 -2.390 1.00 0.00 H new ATOM 0 HE3 MET A 154 3.089 3.194 -1.930 1.00 0.00 H new ATOM 220 N TYR A 155 -0.610 2.765 -0.500 1.00 0.00 N ATOM 221 CA TYR A 155 -1.358 3.887 -1.051 1.00 0.00 C ATOM 222 C TYR A 155 -0.403 4.994 -1.480 1.00 0.00 C ATOM 223 O TYR A 155 -0.512 5.540 -2.577 1.00 0.00 O ATOM 224 CB TYR A 155 -2.382 4.414 -0.034 1.00 0.00 C ATOM 225 CG TYR A 155 -1.784 4.881 1.283 1.00 0.00 C ATOM 226 CD1 TYR A 155 -1.351 3.968 2.237 1.00 0.00 C ATOM 227 CD2 TYR A 155 -1.660 6.235 1.571 1.00 0.00 C ATOM 228 CE1 TYR A 155 -0.812 4.390 3.437 1.00 0.00 C ATOM 229 CE2 TYR A 155 -1.123 6.662 2.770 1.00 0.00 C ATOM 230 CZ TYR A 155 -0.701 5.737 3.697 1.00 0.00 C ATOM 231 OH TYR A 155 -0.174 6.159 4.894 1.00 0.00 O ATOM 0 H TYR A 155 0.019 3.009 0.265 1.00 0.00 H new ATOM 0 HA TYR A 155 -1.906 3.541 -1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -2.928 5.243 -0.484 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -3.109 3.628 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 155 -1.437 2.910 2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -1.989 6.965 0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 155 -0.480 3.667 4.167 1.00 0.00 H new ATOM 0 HE2 TYR A 155 -1.035 7.718 2.979 1.00 0.00 H new ATOM 0 HH TYR A 155 0.774 6.376 4.776 1.00 0.00 H new ATOM 241 N ALA A 156 0.544 5.300 -0.610 1.00 0.00 N ATOM 242 CA ALA A 156 1.560 6.299 -0.885 1.00 0.00 C ATOM 243 C ALA A 156 2.922 5.740 -0.516 1.00 0.00 C ATOM 244 O ALA A 156 3.864 5.775 -1.303 1.00 0.00 O ATOM 245 CB ALA A 156 1.269 7.574 -0.109 1.00 0.00 C ATOM 0 H ALA A 156 0.629 4.862 0.307 1.00 0.00 H new ATOM 0 HA ALA A 156 1.553 6.545 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 156 2.039 8.315 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 156 0.296 7.966 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 156 1.264 7.357 0.959 1.00 0.00 H new ATOM 251 N TYR A 157 3.000 5.208 0.691 1.00 0.00 N ATOM 252 CA TYR A 157 4.190 4.521 1.151 1.00 0.00 C ATOM 253 C TYR A 157 4.177 3.088 0.638 1.00 0.00 C ATOM 254 O TYR A 157 3.267 2.325 0.957 1.00 0.00 O ATOM 255 CB TYR A 157 4.241 4.529 2.679 1.00 0.00 C ATOM 256 CG TYR A 157 4.264 5.916 3.270 1.00 0.00 C ATOM 257 CD1 TYR A 157 5.466 6.571 3.487 1.00 0.00 C ATOM 258 CD2 TYR A 157 3.086 6.570 3.609 1.00 0.00 C ATOM 259 CE1 TYR A 157 5.497 7.844 4.021 1.00 0.00 C ATOM 260 CE2 TYR A 157 3.107 7.843 4.139 1.00 0.00 C ATOM 261 CZ TYR A 157 4.315 8.476 4.347 1.00 0.00 C ATOM 262 OH TYR A 157 4.340 9.747 4.875 1.00 0.00 O ATOM 0 H TYR A 157 2.244 5.240 1.375 1.00 0.00 H new ATOM 0 HA TYR A 157 5.073 5.033 0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 157 3.376 3.991 3.067 1.00 0.00 H new ATOM 0 HB3 TYR A 157 5.127 3.987 3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 157 6.393 6.078 3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 157 2.139 6.074 3.455 1.00 0.00 H new ATOM 0 HE1 TYR A 157 6.442 8.342 4.183 1.00 0.00 H new ATOM 0 HE2 TYR A 157 2.183 8.342 4.390 1.00 0.00 H new ATOM 0 HH TYR A 157 3.423 10.048 5.048 1.00 0.00 H new ATOM 272 N PRO A 158 5.154 2.720 -0.200 1.00 0.00 N ATOM 273 CA PRO A 158 5.277 1.360 -0.723 1.00 0.00 C ATOM 274 C PRO A 158 5.692 0.383 0.369 1.00 0.00 C ATOM 275 O PRO A 158 6.873 0.268 0.707 1.00 0.00 O ATOM 276 CB PRO A 158 6.370 1.467 -1.796 1.00 0.00 C ATOM 277 CG PRO A 158 6.561 2.929 -2.025 1.00 0.00 C ATOM 278 CD PRO A 158 6.197 3.600 -0.734 1.00 0.00 C ATOM 0 HA PRO A 158 4.333 0.984 -1.117 1.00 0.00 H new ATOM 0 HB2 PRO A 158 7.295 0.998 -1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 158 6.070 0.962 -2.714 1.00 0.00 H new ATOM 0 HG2 PRO A 158 7.592 3.149 -2.302 1.00 0.00 H new ATOM 0 HG3 PRO A 158 5.929 3.282 -2.840 1.00 0.00 H new ATOM 0 HD2 PRO A 158 7.051 3.673 -0.060 1.00 0.00 H new ATOM 0 HD3 PRO A 158 5.830 4.614 -0.893 1.00 0.00 H new ATOM 286 N ASN A 159 4.709 -0.334 0.900 1.00 0.00 N ATOM 287 CA ASN A 159 4.896 -1.187 2.068 1.00 0.00 C ATOM 288 C ASN A 159 5.637 -2.469 1.720 1.00 0.00 C ATOM 289 O ASN A 159 5.592 -3.441 2.470 1.00 0.00 O ATOM 290 CB ASN A 159 3.537 -1.533 2.684 1.00 0.00 C ATOM 291 CG ASN A 159 2.780 -0.311 3.176 1.00 0.00 C ATOM 292 OD1 ASN A 159 3.371 0.665 3.638 1.00 0.00 O ATOM 293 ND2 ASN A 159 1.464 -0.353 3.057 1.00 0.00 N ATOM 0 H ASN A 159 3.758 -0.341 0.532 1.00 0.00 H new ATOM 0 HA ASN A 159 5.501 -0.633 2.786 1.00 0.00 H new ATOM 0 HB2 ASN A 159 2.931 -2.055 1.944 1.00 0.00 H new ATOM 0 HB3 ASN A 159 3.686 -2.221 3.516 1.00 0.00 H new ATOM 0 HD21 ASN A 159 0.899 0.443 3.353 1.00 0.00 H new ATOM 0 HD22 ASN A 159 1.013 -1.182 2.669 1.00 0.00 H new ATOM 300 N GLN A 160 6.312 -2.475 0.582 1.00 0.00 N ATOM 301 CA GLN A 160 7.135 -3.604 0.200 1.00 0.00 C ATOM 302 C GLN A 160 8.589 -3.198 0.101 1.00 0.00 C ATOM 303 O GLN A 160 9.480 -3.938 0.513 1.00 0.00 O ATOM 304 CB GLN A 160 6.673 -4.203 -1.127 1.00 0.00 C ATOM 305 CG GLN A 160 5.290 -4.826 -1.049 1.00 0.00 C ATOM 306 CD GLN A 160 5.122 -5.702 0.180 1.00 0.00 C ATOM 307 OE1 GLN A 160 6.210 -6.317 0.629 1.00 0.00 O flip ATOM 308 NE2 GLN A 160 4.022 -5.826 0.720 1.00 0.00 N flip ATOM 0 H GLN A 160 6.304 -1.709 -0.092 1.00 0.00 H new ATOM 0 HA GLN A 160 7.030 -4.363 0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 160 6.672 -3.424 -1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 160 7.389 -4.961 -1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 160 4.538 -4.037 -1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 160 5.111 -5.421 -1.944 1.00 0.00 H new ATOM 0 HE21 GLN A 160 3.211 -5.336 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 160 3.922 -6.419 1.544 1.00 0.00 H new ATOM 317 N VAL A 161 8.820 -1.998 -0.403 1.00 0.00 N ATOM 318 CA VAL A 161 10.170 -1.536 -0.670 1.00 0.00 C ATOM 319 C VAL A 161 10.920 -1.290 0.629 1.00 0.00 C ATOM 320 O VAL A 161 12.081 -1.672 0.768 1.00 0.00 O ATOM 321 CB VAL A 161 10.169 -0.247 -1.510 1.00 0.00 C ATOM 322 CG1 VAL A 161 11.577 0.106 -1.950 1.00 0.00 C ATOM 323 CG2 VAL A 161 9.254 -0.393 -2.716 1.00 0.00 C ATOM 0 H VAL A 161 8.089 -1.326 -0.636 1.00 0.00 H new ATOM 0 HA VAL A 161 10.673 -2.320 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 161 9.790 0.564 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.554 1.020 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 161 12.205 0.258 -1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 161 11.985 -0.706 -2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 161 9.268 0.529 -3.297 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.601 -1.218 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.237 -0.595 -2.379 1.00 0.00 H new ATOM 333 N TYR A 162 10.248 -0.676 1.592 1.00 0.00 N ATOM 334 CA TYR A 162 10.890 -0.369 2.859 1.00 0.00 C ATOM 335 C TYR A 162 10.490 -1.365 3.945 1.00 0.00 C ATOM 336 O TYR A 162 10.912 -1.235 5.093 1.00 0.00 O ATOM 337 CB TYR A 162 10.585 1.074 3.301 1.00 0.00 C ATOM 338 CG TYR A 162 9.155 1.341 3.733 1.00 0.00 C ATOM 339 CD1 TYR A 162 8.733 1.043 5.023 1.00 0.00 C ATOM 340 CD2 TYR A 162 8.239 1.912 2.862 1.00 0.00 C ATOM 341 CE1 TYR A 162 7.440 1.302 5.430 1.00 0.00 C ATOM 342 CE2 TYR A 162 6.940 2.174 3.262 1.00 0.00 C ATOM 343 CZ TYR A 162 6.548 1.868 4.548 1.00 0.00 C ATOM 344 OH TYR A 162 5.257 2.125 4.950 1.00 0.00 O ATOM 0 H TYR A 162 9.273 -0.385 1.522 1.00 0.00 H new ATOM 0 HA TYR A 162 11.966 -0.457 2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 162 11.248 1.329 4.127 1.00 0.00 H new ATOM 0 HB3 TYR A 162 10.828 1.746 2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 162 9.430 0.601 5.720 1.00 0.00 H new ATOM 0 HD2 TYR A 162 8.544 2.156 1.855 1.00 0.00 H new ATOM 0 HE1 TYR A 162 7.130 1.062 6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 162 6.238 2.616 2.571 1.00 0.00 H new ATOM 0 HH TYR A 162 4.638 1.555 4.447 1.00 0.00 H new ATOM 354 N TYR A 163 9.693 -2.370 3.589 1.00 0.00 N ATOM 355 CA TYR A 163 9.229 -3.326 4.576 1.00 0.00 C ATOM 356 C TYR A 163 10.310 -4.357 4.883 1.00 0.00 C ATOM 357 O TYR A 163 10.473 -4.778 6.028 1.00 0.00 O ATOM 358 CB TYR A 163 7.961 -4.033 4.093 1.00 0.00 C ATOM 359 CG TYR A 163 7.262 -4.822 5.180 1.00 0.00 C ATOM 360 CD1 TYR A 163 6.320 -4.219 6.001 1.00 0.00 C ATOM 361 CD2 TYR A 163 7.562 -6.161 5.399 1.00 0.00 C ATOM 362 CE1 TYR A 163 5.691 -4.928 7.005 1.00 0.00 C ATOM 363 CE2 TYR A 163 6.941 -6.876 6.406 1.00 0.00 C ATOM 364 CZ TYR A 163 6.008 -6.253 7.207 1.00 0.00 C ATOM 365 OH TYR A 163 5.395 -6.955 8.220 1.00 0.00 O ATOM 0 H TYR A 163 9.362 -2.538 2.639 1.00 0.00 H new ATOM 0 HA TYR A 163 8.999 -2.776 5.489 1.00 0.00 H new ATOM 0 HB2 TYR A 163 7.271 -3.291 3.692 1.00 0.00 H new ATOM 0 HB3 TYR A 163 8.218 -4.705 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 163 6.075 -3.178 5.852 1.00 0.00 H new ATOM 0 HD2 TYR A 163 8.292 -6.651 4.772 1.00 0.00 H new ATOM 0 HE1 TYR A 163 4.953 -4.446 7.629 1.00 0.00 H new ATOM 0 HE2 TYR A 163 7.185 -7.916 6.564 1.00 0.00 H new ATOM 0 HH TYR A 163 5.728 -7.877 8.228 1.00 0.00 H new ATOM 375 N ARG A 164 11.051 -4.760 3.861 1.00 0.00 N ATOM 376 CA ARG A 164 12.031 -5.829 4.020 1.00 0.00 C ATOM 377 C ARG A 164 13.472 -5.346 3.794 1.00 0.00 C ATOM 378 O ARG A 164 14.283 -5.399 4.719 1.00 0.00 O ATOM 379 CB ARG A 164 11.693 -7.001 3.087 1.00 0.00 C ATOM 380 CG ARG A 164 10.348 -7.643 3.388 1.00 0.00 C ATOM 381 CD ARG A 164 9.962 -8.674 2.341 1.00 0.00 C ATOM 382 NE ARG A 164 8.669 -9.289 2.642 1.00 0.00 N ATOM 383 CZ ARG A 164 7.679 -9.429 1.763 1.00 0.00 C ATOM 384 NH1 ARG A 164 7.810 -8.980 0.524 1.00 0.00 N ATOM 385 NH2 ARG A 164 6.547 -10.011 2.131 1.00 0.00 N ATOM 0 H ARG A 164 10.995 -4.369 2.921 1.00 0.00 H new ATOM 0 HA ARG A 164 11.976 -6.169 5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 164 11.696 -6.648 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 164 12.474 -7.757 3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 164 10.384 -8.118 4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 164 9.580 -6.871 3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 164 9.921 -8.200 1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 164 10.730 -9.446 2.289 1.00 0.00 H new ATOM 0 HE ARG A 164 8.516 -9.634 3.590 1.00 0.00 H new ATOM 0 HH11 ARG A 164 8.675 -8.522 0.236 1.00 0.00 H new ATOM 0 HH12 ARG A 164 7.046 -9.092 -0.142 1.00 0.00 H new ATOM 0 HH21 ARG A 164 6.435 -10.351 3.086 1.00 0.00 H new ATOM 0 HH22 ARG A 164 5.787 -10.119 1.459 1.00 0.00 H new ATOM 399 N PRO A 165 13.825 -4.847 2.588 1.00 0.00 N ATOM 400 CA PRO A 165 15.210 -4.541 2.253 1.00 0.00 C ATOM 401 C PRO A 165 15.674 -3.154 2.705 1.00 0.00 C ATOM 402 O PRO A 165 16.330 -3.013 3.741 1.00 0.00 O ATOM 403 CB PRO A 165 15.245 -4.653 0.721 1.00 0.00 C ATOM 404 CG PRO A 165 13.817 -4.736 0.260 1.00 0.00 C ATOM 405 CD PRO A 165 12.935 -4.536 1.465 1.00 0.00 C ATOM 0 HA PRO A 165 15.890 -5.220 2.767 1.00 0.00 H new ATOM 0 HB2 PRO A 165 15.744 -3.789 0.281 1.00 0.00 H new ATOM 0 HB3 PRO A 165 15.804 -5.536 0.410 1.00 0.00 H new ATOM 0 HG2 PRO A 165 13.613 -3.975 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 165 13.620 -5.703 -0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 165 12.557 -3.515 1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 165 12.068 -5.197 1.443 1.00 0.00 H new ATOM 413 N VAL A 166 15.322 -2.132 1.936 1.00 0.00 N ATOM 414 CA VAL A 166 15.845 -0.792 2.166 1.00 0.00 C ATOM 415 C VAL A 166 14.722 0.197 2.430 1.00 0.00 C ATOM 416 O VAL A 166 13.872 0.431 1.571 1.00 0.00 O ATOM 417 CB VAL A 166 16.683 -0.300 0.963 1.00 0.00 C ATOM 418 CG1 VAL A 166 17.226 1.098 1.220 1.00 0.00 C ATOM 419 CG2 VAL A 166 17.819 -1.267 0.669 1.00 0.00 C ATOM 0 H VAL A 166 14.678 -2.205 1.149 1.00 0.00 H new ATOM 0 HA VAL A 166 16.487 -0.849 3.045 1.00 0.00 H new ATOM 0 HB VAL A 166 16.032 -0.259 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 166 17.812 1.424 0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 166 16.396 1.788 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 166 17.859 1.085 2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 166 18.396 -0.903 -0.181 1.00 0.00 H new ATOM 0 HG22 VAL A 166 18.467 -1.343 1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 166 17.409 -2.249 0.435 1.00 0.00 H new ATOM 429 N CYS A 167 14.722 0.767 3.623 1.00 0.00 N ATOM 430 CA CYS A 167 13.728 1.758 3.998 1.00 0.00 C ATOM 431 C CYS A 167 14.128 3.134 3.473 1.00 0.00 C ATOM 432 O CYS A 167 15.079 3.726 4.022 1.00 0.00 O ATOM 433 CB CYS A 167 13.567 1.788 5.518 1.00 0.00 C ATOM 434 SG CYS A 167 13.278 0.161 6.253 1.00 0.00 S ATOM 435 OXT CYS A 167 13.498 3.615 2.506 1.00 0.00 O ATOM 0 H CYS A 167 15.404 0.559 4.352 1.00 0.00 H new ATOM 0 HA CYS A 167 12.771 1.486 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 167 14.463 2.222 5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 167 12.735 2.445 5.773 1.00 0.00 H new ATOM 0 HG CYS A 167 12.090 -0.257 5.930 1.00 0.00 H new TER 441 CYS A 167