USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 Single : A 143 ASN : amide:sc= -0.624 K(o=-0.62,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 : amide:sc= -0.0429 K(o=-0.043,f=-1.5!) USER MOD Single : A 154 MET CE :methyl 139:sc= -0.394 (180deg=-1.48!) USER MOD Single : A 155 TYR OH : rot 180:sc= 0 USER MOD Single : A 157 TYR OH : rot -77:sc= 0.975 USER MOD Single : A 159 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 160 GLN : amide:sc= -7! C(o=-7!,f=-1.7!) USER MOD Single : A 162 TYR OH : rot 180:sc= -0.867 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 167 CYS SG : rot 180:sc= 0.0506 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 -15.842 4.389 -7.537 1.00 0.00 N ATOM 2 CA GLY A 142 -14.407 4.747 -7.462 1.00 0.00 C ATOM 3 C GLY A 142 -13.526 3.527 -7.322 1.00 0.00 C ATOM 4 O GLY A 142 -13.536 2.650 -8.182 1.00 0.00 O ATOM 0 HA2 GLY A 142 -14.123 5.298 -8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 142 -14.243 5.412 -6.614 1.00 0.00 H new ATOM 10 N ASN A 143 -12.771 3.465 -6.235 1.00 0.00 N ATOM 11 CA ASN A 143 -11.862 2.351 -6.000 1.00 0.00 C ATOM 12 C ASN A 143 -12.223 1.611 -4.710 1.00 0.00 C ATOM 13 O ASN A 143 -11.555 1.749 -3.685 1.00 0.00 O ATOM 14 CB ASN A 143 -10.397 2.828 -5.962 1.00 0.00 C ATOM 15 CG ASN A 143 -10.097 3.808 -4.836 1.00 0.00 C ATOM 16 OD1 ASN A 143 -10.921 4.651 -4.479 1.00 0.00 O ATOM 17 ND2 ASN A 143 -8.910 3.691 -4.260 1.00 0.00 N ATOM 0 H ASN A 143 -12.769 4.173 -5.501 1.00 0.00 H new ATOM 0 HA ASN A 143 -11.969 1.655 -6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -9.745 1.960 -5.859 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -10.153 3.298 -6.915 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -8.652 4.312 -3.493 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -8.254 2.980 -4.584 1.00 0.00 H new ATOM 24 N ASP A 144 -13.287 0.825 -4.757 1.00 0.00 N ATOM 25 CA ASP A 144 -13.717 0.084 -3.579 1.00 0.00 C ATOM 26 C ASP A 144 -12.915 -1.209 -3.479 1.00 0.00 C ATOM 27 O ASP A 144 -12.940 -2.036 -4.392 1.00 0.00 O ATOM 28 CB ASP A 144 -15.217 -0.211 -3.646 1.00 0.00 C ATOM 29 CG ASP A 144 -15.778 -0.697 -2.324 1.00 0.00 C ATOM 30 OD1 ASP A 144 -16.191 0.151 -1.501 1.00 0.00 O ATOM 31 OD2 ASP A 144 -15.829 -1.925 -2.106 1.00 0.00 O ATOM 0 H ASP A 144 -13.863 0.684 -5.587 1.00 0.00 H new ATOM 0 HA ASP A 144 -13.537 0.686 -2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -15.747 0.691 -3.951 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -15.401 -0.964 -4.413 1.00 0.00 H new ATOM 36 N TYR A 145 -12.189 -1.370 -2.384 1.00 0.00 N ATOM 37 CA TYR A 145 -11.229 -2.458 -2.262 1.00 0.00 C ATOM 38 C TYR A 145 -11.511 -3.353 -1.055 1.00 0.00 C ATOM 39 O TYR A 145 -12.602 -3.311 -0.487 1.00 0.00 O ATOM 40 CB TYR A 145 -9.821 -1.870 -2.206 1.00 0.00 C ATOM 41 CG TYR A 145 -9.227 -1.648 -3.575 1.00 0.00 C ATOM 42 CD1 TYR A 145 -8.768 -2.720 -4.325 1.00 0.00 C ATOM 43 CD2 TYR A 145 -9.128 -0.375 -4.118 1.00 0.00 C ATOM 44 CE1 TYR A 145 -8.227 -2.532 -5.578 1.00 0.00 C ATOM 45 CE2 TYR A 145 -8.587 -0.178 -5.374 1.00 0.00 C ATOM 46 CZ TYR A 145 -8.138 -1.260 -6.098 1.00 0.00 C ATOM 47 OH TYR A 145 -7.596 -1.071 -7.348 1.00 0.00 O ATOM 0 H TYR A 145 -12.245 -0.762 -1.567 1.00 0.00 H new ATOM 0 HA TYR A 145 -11.321 -3.102 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -9.849 -0.922 -1.669 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -9.175 -2.539 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -8.836 -3.719 -3.920 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -9.479 0.474 -3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -7.875 -3.378 -6.150 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -8.517 0.818 -5.785 1.00 0.00 H new ATOM 0 HH TYR A 145 -7.607 -0.116 -7.568 1.00 0.00 H new ATOM 57 N GLU A 146 -10.516 -4.153 -0.667 1.00 0.00 N ATOM 58 CA GLU A 146 -10.698 -5.209 0.320 1.00 0.00 C ATOM 59 C GLU A 146 -10.931 -4.635 1.719 1.00 0.00 C ATOM 60 O GLU A 146 -12.010 -4.792 2.297 1.00 0.00 O ATOM 61 CB GLU A 146 -9.461 -6.112 0.322 1.00 0.00 C ATOM 62 CG GLU A 146 -9.644 -7.424 1.067 1.00 0.00 C ATOM 63 CD GLU A 146 -10.617 -8.353 0.372 1.00 0.00 C ATOM 64 OE1 GLU A 146 -10.232 -8.980 -0.636 1.00 0.00 O ATOM 65 OE2 GLU A 146 -11.770 -8.463 0.834 1.00 0.00 O ATOM 0 H GLU A 146 -9.565 -4.084 -1.029 1.00 0.00 H new ATOM 0 HA GLU A 146 -11.582 -5.787 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -9.183 -6.329 -0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -8.629 -5.567 0.769 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -8.679 -7.921 1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -10.000 -7.219 2.076 1.00 0.00 H new ATOM 72 N ASP A 147 -9.921 -3.967 2.258 1.00 0.00 N ATOM 73 CA ASP A 147 -10.006 -3.413 3.610 1.00 0.00 C ATOM 74 C ASP A 147 -10.679 -2.050 3.586 1.00 0.00 C ATOM 75 O ASP A 147 -11.419 -1.694 4.501 1.00 0.00 O ATOM 76 CB ASP A 147 -8.607 -3.308 4.227 1.00 0.00 C ATOM 77 CG ASP A 147 -8.609 -2.683 5.610 1.00 0.00 C ATOM 78 OD1 ASP A 147 -9.151 -3.304 6.547 1.00 0.00 O ATOM 79 OD2 ASP A 147 -8.042 -1.581 5.771 1.00 0.00 O ATOM 0 H ASP A 147 -9.034 -3.794 1.785 1.00 0.00 H new ATOM 0 HA ASP A 147 -10.609 -4.083 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -8.167 -4.304 4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -7.970 -2.717 3.569 1.00 0.00 H new ATOM 84 N ARG A 148 -10.425 -1.309 2.516 1.00 0.00 N ATOM 85 CA ARG A 148 -10.973 0.028 2.335 1.00 0.00 C ATOM 86 C ARG A 148 -10.693 0.495 0.911 1.00 0.00 C ATOM 87 O ARG A 148 -11.575 0.488 0.053 1.00 0.00 O ATOM 88 CB ARG A 148 -10.357 0.996 3.356 1.00 0.00 C ATOM 89 CG ARG A 148 -10.582 2.461 3.031 1.00 0.00 C ATOM 90 CD ARG A 148 -9.836 3.361 4.000 1.00 0.00 C ATOM 91 NE ARG A 148 -9.551 4.668 3.414 1.00 0.00 N ATOM 92 CZ ARG A 148 -8.452 5.374 3.673 1.00 0.00 C ATOM 93 NH1 ARG A 148 -7.571 4.942 4.567 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.217 6.507 3.025 1.00 0.00 N ATOM 0 H ARG A 148 -9.831 -1.619 1.747 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.051 0.007 2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -10.775 0.784 4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -9.285 0.809 3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -10.251 2.665 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -11.648 2.685 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -10.428 3.490 4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -8.902 2.883 4.295 1.00 0.00 H new ATOM 0 HE ARG A 148 -10.234 5.063 2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -7.734 4.064 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -6.731 5.488 4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -8.879 6.841 2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -7.374 7.044 3.227 1.00 0.00 H new ATOM 108 N TYR A 149 -9.451 0.885 0.675 1.00 0.00 N ATOM 109 CA TYR A 149 -8.960 1.178 -0.657 1.00 0.00 C ATOM 110 C TYR A 149 -7.717 0.338 -0.865 1.00 0.00 C ATOM 111 O TYR A 149 -7.474 -0.584 -0.098 1.00 0.00 O ATOM 112 CB TYR A 149 -8.616 2.668 -0.831 1.00 0.00 C ATOM 113 CG TYR A 149 -9.777 3.619 -0.639 1.00 0.00 C ATOM 114 CD1 TYR A 149 -11.030 3.351 -1.174 1.00 0.00 C ATOM 115 CD2 TYR A 149 -9.609 4.794 0.079 1.00 0.00 C ATOM 116 CE1 TYR A 149 -12.083 4.227 -0.998 1.00 0.00 C ATOM 117 CE2 TYR A 149 -10.656 5.674 0.258 1.00 0.00 C ATOM 118 CZ TYR A 149 -11.891 5.388 -0.282 1.00 0.00 C ATOM 119 OH TYR A 149 -12.939 6.264 -0.099 1.00 0.00 O ATOM 0 H TYR A 149 -8.753 1.007 1.408 1.00 0.00 H new ATOM 0 HA TYR A 149 -9.733 0.946 -1.390 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -7.831 2.929 -0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -8.206 2.816 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -11.184 2.442 -1.737 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -8.643 5.023 0.505 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -13.052 4.003 -1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -10.508 6.584 0.820 1.00 0.00 H new ATOM 0 HH TYR A 149 -12.635 7.032 0.429 1.00 0.00 H new ATOM 129 N TYR A 150 -6.917 0.694 -1.852 1.00 0.00 N ATOM 130 CA TYR A 150 -5.692 -0.037 -2.176 1.00 0.00 C ATOM 131 C TYR A 150 -4.598 0.128 -1.116 1.00 0.00 C ATOM 132 O TYR A 150 -3.419 -0.077 -1.397 1.00 0.00 O ATOM 133 CB TYR A 150 -5.159 0.416 -3.535 1.00 0.00 C ATOM 134 CG TYR A 150 -5.221 1.921 -3.790 1.00 0.00 C ATOM 135 CD1 TYR A 150 -5.279 2.851 -2.749 1.00 0.00 C ATOM 136 CD2 TYR A 150 -5.217 2.406 -5.092 1.00 0.00 C ATOM 137 CE1 TYR A 150 -5.331 4.206 -3.005 1.00 0.00 C ATOM 138 CE2 TYR A 150 -5.265 3.762 -5.350 1.00 0.00 C ATOM 139 CZ TYR A 150 -5.322 4.655 -4.305 1.00 0.00 C ATOM 140 OH TYR A 150 -5.370 6.005 -4.560 1.00 0.00 O ATOM 0 H TYR A 150 -7.092 1.497 -2.456 1.00 0.00 H new ATOM 0 HA TYR A 150 -5.956 -1.094 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -4.123 0.091 -3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -5.724 -0.092 -4.317 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.283 2.503 -1.726 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -5.176 1.710 -5.917 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -5.379 4.911 -2.188 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -5.258 4.120 -6.369 1.00 0.00 H new ATOM 0 HH TYR A 150 -5.355 6.156 -5.528 1.00 0.00 H new ATOM 150 N ARG A 151 -4.984 0.470 0.099 1.00 0.00 N ATOM 151 CA ARG A 151 -4.029 0.611 1.178 1.00 0.00 C ATOM 152 C ARG A 151 -4.100 -0.582 2.119 1.00 0.00 C ATOM 153 O ARG A 151 -3.471 -0.576 3.173 1.00 0.00 O ATOM 154 CB ARG A 151 -4.232 1.924 1.945 1.00 0.00 C ATOM 155 CG ARG A 151 -5.686 2.309 2.148 1.00 0.00 C ATOM 156 CD ARG A 151 -6.055 3.528 1.316 1.00 0.00 C ATOM 157 NE ARG A 151 -5.524 4.769 1.882 1.00 0.00 N ATOM 158 CZ ARG A 151 -5.231 5.856 1.167 1.00 0.00 C ATOM 159 NH1 ARG A 151 -5.231 5.804 -0.159 1.00 0.00 N ATOM 160 NH2 ARG A 151 -4.907 6.987 1.783 1.00 0.00 N ATOM 0 H ARG A 151 -5.952 0.655 0.362 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.034 0.642 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -3.751 1.840 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -3.727 2.727 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -6.328 1.471 1.875 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -5.866 2.518 3.203 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -5.675 3.402 0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -7.140 3.600 1.243 1.00 0.00 H new ATOM 0 HE ARG A 151 -5.368 4.805 2.889 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -5.456 4.930 -0.635 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -5.006 6.638 -0.702 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -4.882 7.024 2.802 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -4.683 7.819 1.237 1.00 0.00 H new ATOM 174 N GLU A 152 -4.850 -1.619 1.732 1.00 0.00 N ATOM 175 CA GLU A 152 -4.826 -2.866 2.487 1.00 0.00 C ATOM 176 C GLU A 152 -3.509 -3.561 2.195 1.00 0.00 C ATOM 177 O GLU A 152 -3.040 -4.403 2.959 1.00 0.00 O ATOM 178 CB GLU A 152 -6.011 -3.791 2.156 1.00 0.00 C ATOM 179 CG GLU A 152 -5.960 -4.440 0.781 1.00 0.00 C ATOM 180 CD GLU A 152 -6.414 -3.513 -0.319 1.00 0.00 C ATOM 181 OE1 GLU A 152 -5.564 -2.781 -0.866 1.00 0.00 O ATOM 182 OE2 GLU A 152 -7.621 -3.515 -0.640 1.00 0.00 O ATOM 0 H GLU A 152 -5.466 -1.618 0.919 1.00 0.00 H new ATOM 0 HA GLU A 152 -4.920 -2.633 3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -6.060 -4.577 2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -6.934 -3.216 2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -4.941 -4.768 0.576 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -6.588 -5.331 0.781 1.00 0.00 H new ATOM 189 N ASN A 153 -2.931 -3.191 1.060 1.00 0.00 N ATOM 190 CA ASN A 153 -1.569 -3.554 0.739 1.00 0.00 C ATOM 191 C ASN A 153 -0.644 -2.545 1.406 1.00 0.00 C ATOM 192 O ASN A 153 -0.225 -2.728 2.548 1.00 0.00 O ATOM 193 CB ASN A 153 -1.353 -3.551 -0.777 1.00 0.00 C ATOM 194 CG ASN A 153 -0.085 -4.276 -1.178 1.00 0.00 C ATOM 195 OD1 ASN A 153 0.369 -5.183 -0.484 1.00 0.00 O ATOM 196 ND2 ASN A 153 0.482 -3.902 -2.315 1.00 0.00 N ATOM 0 H ASN A 153 -3.396 -2.634 0.343 1.00 0.00 H new ATOM 0 HA ASN A 153 -1.356 -4.560 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -2.207 -4.021 -1.264 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -1.309 -2.522 -1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 153 1.326 -4.372 -2.643 1.00 0.00 H new ATOM 0 HD22 ASN A 153 0.075 -3.144 -2.863 1.00 0.00 H new ATOM 203 N MET A 154 -0.338 -1.477 0.679 1.00 0.00 N ATOM 204 CA MET A 154 0.289 -0.297 1.249 1.00 0.00 C ATOM 205 C MET A 154 0.290 0.811 0.214 1.00 0.00 C ATOM 206 O MET A 154 0.465 0.551 -0.975 1.00 0.00 O ATOM 207 CB MET A 154 1.715 -0.584 1.759 1.00 0.00 C ATOM 208 CG MET A 154 2.792 -0.665 0.681 1.00 0.00 C ATOM 209 SD MET A 154 3.402 0.953 0.160 1.00 0.00 S ATOM 210 CE MET A 154 4.010 1.607 1.712 1.00 0.00 C ATOM 0 H MET A 154 -0.519 -1.407 -0.322 1.00 0.00 H new ATOM 0 HA MET A 154 -0.289 0.016 2.119 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.993 0.196 2.468 1.00 0.00 H new ATOM 0 HB3 MET A 154 1.703 -1.525 2.309 1.00 0.00 H new ATOM 0 HG2 MET A 154 3.627 -1.258 1.055 1.00 0.00 H new ATOM 0 HG3 MET A 154 2.391 -1.191 -0.185 1.00 0.00 H new ATOM 0 HE1 MET A 154 4.955 2.124 1.544 1.00 0.00 H new ATOM 0 HE2 MET A 154 3.282 2.306 2.122 1.00 0.00 H new ATOM 0 HE3 MET A 154 4.164 0.789 2.416 1.00 0.00 H new ATOM 220 N TYR A 155 0.059 2.030 0.665 1.00 0.00 N ATOM 221 CA TYR A 155 0.156 3.201 -0.196 1.00 0.00 C ATOM 222 C TYR A 155 0.349 4.451 0.640 1.00 0.00 C ATOM 223 O TYR A 155 1.228 5.265 0.365 1.00 0.00 O ATOM 224 CB TYR A 155 -1.082 3.358 -1.083 1.00 0.00 C ATOM 225 CG TYR A 155 -0.886 2.822 -2.482 1.00 0.00 C ATOM 226 CD1 TYR A 155 0.131 3.312 -3.290 1.00 0.00 C ATOM 227 CD2 TYR A 155 -1.712 1.836 -2.995 1.00 0.00 C ATOM 228 CE1 TYR A 155 0.320 2.832 -4.569 1.00 0.00 C ATOM 229 CE2 TYR A 155 -1.530 1.348 -4.276 1.00 0.00 C ATOM 230 CZ TYR A 155 -0.512 1.852 -5.058 1.00 0.00 C ATOM 231 OH TYR A 155 -0.320 1.371 -6.333 1.00 0.00 O ATOM 0 H TYR A 155 -0.199 2.239 1.629 1.00 0.00 H new ATOM 0 HA TYR A 155 1.019 3.059 -0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -1.922 2.842 -0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -1.349 4.413 -1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 155 0.786 4.083 -2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -2.511 1.442 -2.385 1.00 0.00 H new ATOM 0 HE1 TYR A 155 1.117 3.224 -5.183 1.00 0.00 H new ATOM 0 HE2 TYR A 155 -2.181 0.577 -4.662 1.00 0.00 H new ATOM 0 HH TYR A 155 -0.990 0.682 -6.527 1.00 0.00 H new ATOM 241 N ALA A 156 -0.475 4.592 1.668 1.00 0.00 N ATOM 242 CA ALA A 156 -0.402 5.747 2.543 1.00 0.00 C ATOM 243 C ALA A 156 0.516 5.488 3.730 1.00 0.00 C ATOM 244 O ALA A 156 1.140 6.414 4.251 1.00 0.00 O ATOM 245 CB ALA A 156 -1.791 6.131 3.023 1.00 0.00 C ATOM 0 H ALA A 156 -1.201 3.919 1.915 1.00 0.00 H new ATOM 0 HA ALA A 156 0.018 6.575 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 156 -1.722 6.999 3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 156 -2.418 6.373 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 156 -2.230 5.297 3.570 1.00 0.00 H new ATOM 251 N TYR A 157 0.615 4.231 4.157 1.00 0.00 N ATOM 252 CA TYR A 157 1.402 3.919 5.339 1.00 0.00 C ATOM 253 C TYR A 157 2.384 2.770 5.133 1.00 0.00 C ATOM 254 O TYR A 157 1.999 1.636 4.861 1.00 0.00 O ATOM 255 CB TYR A 157 0.500 3.631 6.554 1.00 0.00 C ATOM 256 CG TYR A 157 -0.624 2.620 6.344 1.00 0.00 C ATOM 257 CD1 TYR A 157 -0.371 1.251 6.229 1.00 0.00 C ATOM 258 CD2 TYR A 157 -1.949 3.038 6.306 1.00 0.00 C ATOM 259 CE1 TYR A 157 -1.400 0.342 6.076 1.00 0.00 C ATOM 260 CE2 TYR A 157 -2.983 2.130 6.163 1.00 0.00 C ATOM 261 CZ TYR A 157 -2.705 0.787 6.050 1.00 0.00 C ATOM 262 OH TYR A 157 -3.734 -0.119 5.922 1.00 0.00 O ATOM 0 H TYR A 157 0.169 3.430 3.711 1.00 0.00 H new ATOM 0 HA TYR A 157 1.996 4.812 5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 157 1.130 3.276 7.370 1.00 0.00 H new ATOM 0 HB3 TYR A 157 0.056 4.572 6.880 1.00 0.00 H new ATOM 0 HD1 TYR A 157 0.649 0.896 6.260 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -2.176 4.091 6.390 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -1.184 -0.711 5.977 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -4.006 2.475 6.140 1.00 0.00 H new ATOM 0 HH TYR A 157 -3.802 -0.407 4.988 1.00 0.00 H new ATOM 272 N PRO A 158 3.686 3.068 5.198 1.00 0.00 N ATOM 273 CA PRO A 158 4.702 2.070 5.458 1.00 0.00 C ATOM 274 C PRO A 158 5.056 2.021 6.936 1.00 0.00 C ATOM 275 O PRO A 158 5.850 1.196 7.381 1.00 0.00 O ATOM 276 CB PRO A 158 5.890 2.542 4.622 1.00 0.00 C ATOM 277 CG PRO A 158 5.588 3.965 4.225 1.00 0.00 C ATOM 278 CD PRO A 158 4.301 4.364 4.909 1.00 0.00 C ATOM 0 HA PRO A 158 4.379 1.061 5.202 1.00 0.00 H new ATOM 0 HB2 PRO A 158 6.816 2.486 5.195 1.00 0.00 H new ATOM 0 HB3 PRO A 158 6.021 1.912 3.742 1.00 0.00 H new ATOM 0 HG2 PRO A 158 6.401 4.627 4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 158 5.489 4.048 3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 158 4.484 4.939 5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 158 3.672 4.978 4.265 1.00 0.00 H new ATOM 286 N ASN A 159 4.407 2.885 7.692 1.00 0.00 N ATOM 287 CA ASN A 159 4.678 3.036 9.119 1.00 0.00 C ATOM 288 C ASN A 159 4.027 1.926 9.929 1.00 0.00 C ATOM 289 O ASN A 159 4.067 1.935 11.158 1.00 0.00 O ATOM 290 CB ASN A 159 4.195 4.396 9.631 1.00 0.00 C ATOM 291 CG ASN A 159 5.169 5.515 9.326 1.00 0.00 C ATOM 292 OD1 ASN A 159 6.116 5.750 10.078 1.00 0.00 O ATOM 293 ND2 ASN A 159 4.925 6.240 8.249 1.00 0.00 N ATOM 0 H ASN A 159 3.677 3.504 7.340 1.00 0.00 H new ATOM 0 HA ASN A 159 5.759 2.972 9.247 1.00 0.00 H new ATOM 0 HB2 ASN A 159 3.230 4.627 9.181 1.00 0.00 H new ATOM 0 HB3 ASN A 159 4.039 4.339 10.708 1.00 0.00 H new ATOM 0 HD21 ASN A 159 5.531 7.026 8.015 1.00 0.00 H new ATOM 0 HD22 ASN A 159 4.130 6.013 7.651 1.00 0.00 H new ATOM 300 N GLN A 160 3.437 0.964 9.247 1.00 0.00 N ATOM 301 CA GLN A 160 2.795 -0.141 9.928 1.00 0.00 C ATOM 302 C GLN A 160 3.599 -1.423 9.754 1.00 0.00 C ATOM 303 O GLN A 160 4.369 -1.796 10.632 1.00 0.00 O ATOM 304 CB GLN A 160 1.363 -0.326 9.428 1.00 0.00 C ATOM 305 CG GLN A 160 0.510 0.940 9.494 1.00 0.00 C ATOM 306 CD GLN A 160 0.239 1.446 10.913 1.00 0.00 C ATOM 307 OE1 GLN A 160 -0.827 2.000 11.183 1.00 0.00 O ATOM 308 NE2 GLN A 160 1.199 1.299 11.819 1.00 0.00 N ATOM 0 H GLN A 160 3.389 0.925 8.229 1.00 0.00 H new ATOM 0 HA GLN A 160 2.755 0.092 10.992 1.00 0.00 H new ATOM 0 HB2 GLN A 160 1.392 -0.678 8.397 1.00 0.00 H new ATOM 0 HB3 GLN A 160 0.882 -1.106 10.018 1.00 0.00 H new ATOM 0 HG2 GLN A 160 1.007 1.728 8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -0.443 0.747 9.002 1.00 0.00 H new ATOM 0 HE21 GLN A 160 2.072 0.836 11.567 1.00 0.00 H new ATOM 0 HE22 GLN A 160 1.063 1.649 12.767 1.00 0.00 H new ATOM 317 N VAL A 161 3.460 -2.051 8.597 1.00 0.00 N ATOM 318 CA VAL A 161 4.108 -3.332 8.328 1.00 0.00 C ATOM 319 C VAL A 161 5.620 -3.167 8.196 1.00 0.00 C ATOM 320 O VAL A 161 6.393 -4.050 8.556 1.00 0.00 O ATOM 321 CB VAL A 161 3.561 -3.946 7.022 1.00 0.00 C ATOM 322 CG1 VAL A 161 4.165 -5.320 6.769 1.00 0.00 C ATOM 323 CG2 VAL A 161 2.041 -4.025 7.057 1.00 0.00 C ATOM 0 H VAL A 161 2.901 -1.694 7.822 1.00 0.00 H new ATOM 0 HA VAL A 161 3.892 -3.992 9.169 1.00 0.00 H new ATOM 0 HB VAL A 161 3.851 -3.294 6.198 1.00 0.00 H new ATOM 0 HG11 VAL A 161 3.762 -5.730 5.843 1.00 0.00 H new ATOM 0 HG12 VAL A 161 5.248 -5.232 6.686 1.00 0.00 H new ATOM 0 HG13 VAL A 161 3.918 -5.984 7.597 1.00 0.00 H new ATOM 0 HG21 VAL A 161 1.678 -4.461 6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 161 1.728 -4.647 7.895 1.00 0.00 H new ATOM 0 HG23 VAL A 161 1.627 -3.023 7.174 1.00 0.00 H new ATOM 333 N TYR A 162 6.029 -2.008 7.717 1.00 0.00 N ATOM 334 CA TYR A 162 7.402 -1.796 7.288 1.00 0.00 C ATOM 335 C TYR A 162 8.137 -0.896 8.274 1.00 0.00 C ATOM 336 O TYR A 162 9.231 -0.398 7.996 1.00 0.00 O ATOM 337 CB TYR A 162 7.384 -1.177 5.885 1.00 0.00 C ATOM 338 CG TYR A 162 6.249 -1.712 5.032 1.00 0.00 C ATOM 339 CD1 TYR A 162 4.969 -1.173 5.135 1.00 0.00 C ATOM 340 CD2 TYR A 162 6.443 -2.772 4.157 1.00 0.00 C ATOM 341 CE1 TYR A 162 3.916 -1.673 4.396 1.00 0.00 C ATOM 342 CE2 TYR A 162 5.398 -3.276 3.405 1.00 0.00 C ATOM 343 CZ TYR A 162 4.136 -2.726 3.530 1.00 0.00 C ATOM 344 OH TYR A 162 3.091 -3.239 2.794 1.00 0.00 O ATOM 0 H TYR A 162 5.426 -1.192 7.614 1.00 0.00 H new ATOM 0 HA TYR A 162 7.933 -2.747 7.257 1.00 0.00 H new ATOM 0 HB2 TYR A 162 7.292 -0.094 5.970 1.00 0.00 H new ATOM 0 HB3 TYR A 162 8.334 -1.379 5.390 1.00 0.00 H new ATOM 0 HD1 TYR A 162 4.797 -0.346 5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 162 7.426 -3.210 4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 162 2.929 -1.245 4.494 1.00 0.00 H new ATOM 0 HE2 TYR A 162 5.567 -4.096 2.723 1.00 0.00 H new ATOM 0 HH TYR A 162 3.416 -3.975 2.234 1.00 0.00 H new ATOM 354 N TYR A 163 7.530 -0.702 9.435 1.00 0.00 N ATOM 355 CA TYR A 163 8.091 0.172 10.449 1.00 0.00 C ATOM 356 C TYR A 163 7.998 -0.452 11.838 1.00 0.00 C ATOM 357 O TYR A 163 8.967 -0.433 12.599 1.00 0.00 O ATOM 358 CB TYR A 163 7.378 1.527 10.424 1.00 0.00 C ATOM 359 CG TYR A 163 7.757 2.456 11.559 1.00 0.00 C ATOM 360 CD1 TYR A 163 8.884 3.264 11.482 1.00 0.00 C ATOM 361 CD2 TYR A 163 6.976 2.526 12.704 1.00 0.00 C ATOM 362 CE1 TYR A 163 9.221 4.115 12.519 1.00 0.00 C ATOM 363 CE2 TYR A 163 7.305 3.371 13.742 1.00 0.00 C ATOM 364 CZ TYR A 163 8.428 4.164 13.645 1.00 0.00 C ATOM 365 OH TYR A 163 8.758 5.008 14.681 1.00 0.00 O ATOM 0 H TYR A 163 6.647 -1.140 9.697 1.00 0.00 H new ATOM 0 HA TYR A 163 9.147 0.318 10.223 1.00 0.00 H new ATOM 0 HB2 TYR A 163 7.597 2.021 9.478 1.00 0.00 H new ATOM 0 HB3 TYR A 163 6.302 1.358 10.453 1.00 0.00 H new ATOM 0 HD1 TYR A 163 9.506 3.227 10.600 1.00 0.00 H new ATOM 0 HD2 TYR A 163 6.094 1.907 12.783 1.00 0.00 H new ATOM 0 HE1 TYR A 163 10.101 4.738 12.447 1.00 0.00 H new ATOM 0 HE2 TYR A 163 6.686 3.411 14.626 1.00 0.00 H new ATOM 0 HH TYR A 163 8.095 4.921 15.397 1.00 0.00 H new ATOM 375 N ARG A 164 6.835 -1.005 12.163 1.00 0.00 N ATOM 376 CA ARG A 164 6.593 -1.527 13.506 1.00 0.00 C ATOM 377 C ARG A 164 7.332 -2.858 13.729 1.00 0.00 C ATOM 378 O ARG A 164 8.169 -2.944 14.626 1.00 0.00 O ATOM 379 CB ARG A 164 5.083 -1.664 13.762 1.00 0.00 C ATOM 380 CG ARG A 164 4.718 -1.954 15.210 1.00 0.00 C ATOM 381 CD ARG A 164 5.197 -0.849 16.140 1.00 0.00 C ATOM 382 NE ARG A 164 4.672 0.467 15.764 1.00 0.00 N ATOM 383 CZ ARG A 164 4.618 1.505 16.597 1.00 0.00 C ATOM 384 NH1 ARG A 164 4.947 1.348 17.872 1.00 0.00 N ATOM 385 NH2 ARG A 164 4.205 2.689 16.162 1.00 0.00 N ATOM 0 H ARG A 164 6.049 -1.104 11.521 1.00 0.00 H new ATOM 0 HA ARG A 164 6.993 -0.817 14.229 1.00 0.00 H new ATOM 0 HB2 ARG A 164 4.589 -0.743 13.452 1.00 0.00 H new ATOM 0 HB3 ARG A 164 4.691 -2.463 13.133 1.00 0.00 H new ATOM 0 HG2 ARG A 164 3.637 -2.062 15.299 1.00 0.00 H new ATOM 0 HG3 ARG A 164 5.159 -2.903 15.514 1.00 0.00 H new ATOM 0 HD2 ARG A 164 4.893 -1.080 17.161 1.00 0.00 H new ATOM 0 HD3 ARG A 164 6.287 -0.818 16.132 1.00 0.00 H new ATOM 0 HE ARG A 164 4.329 0.595 14.812 1.00 0.00 H new ATOM 0 HH11 ARG A 164 5.241 0.433 18.214 1.00 0.00 H new ATOM 0 HH12 ARG A 164 4.906 2.142 18.511 1.00 0.00 H new ATOM 0 HH21 ARG A 164 3.928 2.806 15.187 1.00 0.00 H new ATOM 0 HH22 ARG A 164 4.165 3.482 16.802 1.00 0.00 H new ATOM 399 N PRO A 165 7.051 -3.915 12.933 1.00 0.00 N ATOM 400 CA PRO A 165 7.757 -5.179 13.021 1.00 0.00 C ATOM 401 C PRO A 165 8.824 -5.317 11.940 1.00 0.00 C ATOM 402 O PRO A 165 9.369 -4.319 11.462 1.00 0.00 O ATOM 403 CB PRO A 165 6.624 -6.179 12.794 1.00 0.00 C ATOM 404 CG PRO A 165 5.653 -5.475 11.888 1.00 0.00 C ATOM 405 CD PRO A 165 6.009 -4.003 11.902 1.00 0.00 C ATOM 0 HA PRO A 165 8.297 -5.308 13.959 1.00 0.00 H new ATOM 0 HB2 PRO A 165 6.994 -7.097 12.337 1.00 0.00 H new ATOM 0 HB3 PRO A 165 6.152 -6.460 13.735 1.00 0.00 H new ATOM 0 HG2 PRO A 165 5.713 -5.875 10.876 1.00 0.00 H new ATOM 0 HG3 PRO A 165 4.629 -5.626 12.231 1.00 0.00 H new ATOM 0 HD2 PRO A 165 6.375 -3.669 10.931 1.00 0.00 H new ATOM 0 HD3 PRO A 165 5.147 -3.383 12.148 1.00 0.00 H new ATOM 413 N VAL A 166 9.135 -6.552 11.577 1.00 0.00 N ATOM 414 CA VAL A 166 10.058 -6.817 10.485 1.00 0.00 C ATOM 415 C VAL A 166 9.419 -6.436 9.150 1.00 0.00 C ATOM 416 O VAL A 166 8.287 -6.823 8.855 1.00 0.00 O ATOM 417 CB VAL A 166 10.510 -8.301 10.467 1.00 0.00 C ATOM 418 CG1 VAL A 166 9.317 -9.248 10.403 1.00 0.00 C ATOM 419 CG2 VAL A 166 11.468 -8.562 9.311 1.00 0.00 C ATOM 0 H VAL A 166 8.760 -7.389 12.024 1.00 0.00 H new ATOM 0 HA VAL A 166 10.946 -6.205 10.641 1.00 0.00 H new ATOM 0 HB VAL A 166 11.037 -8.495 11.401 1.00 0.00 H new ATOM 0 HG11 VAL A 166 9.671 -10.279 10.392 1.00 0.00 H new ATOM 0 HG12 VAL A 166 8.681 -9.092 11.275 1.00 0.00 H new ATOM 0 HG13 VAL A 166 8.744 -9.051 9.497 1.00 0.00 H new ATOM 0 HG21 VAL A 166 11.771 -9.609 9.319 1.00 0.00 H new ATOM 0 HG22 VAL A 166 10.971 -8.335 8.368 1.00 0.00 H new ATOM 0 HG23 VAL A 166 12.349 -7.929 9.418 1.00 0.00 H new ATOM 429 N CYS A 167 10.145 -5.651 8.368 1.00 0.00 N ATOM 430 CA CYS A 167 9.647 -5.159 7.096 1.00 0.00 C ATOM 431 C CYS A 167 9.879 -6.176 5.979 1.00 0.00 C ATOM 432 O CYS A 167 10.928 -6.104 5.306 1.00 0.00 O ATOM 433 CB CYS A 167 10.321 -3.823 6.768 1.00 0.00 C ATOM 434 SG CYS A 167 12.109 -3.814 7.039 1.00 0.00 S ATOM 435 OXT CYS A 167 9.011 -7.050 5.774 1.00 0.00 O ATOM 0 H CYS A 167 11.089 -5.340 8.597 1.00 0.00 H new ATOM 0 HA CYS A 167 8.571 -5.007 7.175 1.00 0.00 H new ATOM 0 HB2 CYS A 167 10.121 -3.573 5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 167 9.868 -3.040 7.376 1.00 0.00 H new ATOM 0 HG CYS A 167 12.588 -2.645 6.733 1.00 0.00 H new TER 441 CYS A 167