USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 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 Set 1.1: A 153 ASN : amide:sc= 0.834 K(o=1.2,f=-1.3) USER MOD Set 1.2: A 167 CYS SG : rot 170:sc= 0.359 USER MOD Single : A 143 ASN : amide:sc= 0.569 K(o=0.57,f=-0.029) 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 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=-0.00436 K(o=-0.0044,f=-1.1) USER MOD Single : A 160 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 162 TYR OH : rot 35:sc= 1.3 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 142 8.764 0.924 3.465 1.00 0.00 N ATOM 2 CA GLY A 142 9.476 1.323 2.229 1.00 0.00 C ATOM 3 C GLY A 142 10.902 1.749 2.505 1.00 0.00 C ATOM 4 O GLY A 142 11.186 2.943 2.610 1.00 0.00 O ATOM 0 HA2 GLY A 142 9.477 0.490 1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 142 8.940 2.142 1.751 1.00 0.00 H new ATOM 10 N ASN A 143 11.799 0.779 2.642 1.00 0.00 N ATOM 11 CA ASN A 143 13.206 1.077 2.895 1.00 0.00 C ATOM 12 C ASN A 143 14.105 -0.071 2.440 1.00 0.00 C ATOM 13 O ASN A 143 14.911 0.089 1.526 1.00 0.00 O ATOM 14 CB ASN A 143 13.434 1.375 4.384 1.00 0.00 C ATOM 15 CG ASN A 143 14.887 1.688 4.711 1.00 0.00 C ATOM 16 OD1 ASN A 143 15.337 2.824 4.560 1.00 0.00 O ATOM 17 ND2 ASN A 143 15.620 0.696 5.192 1.00 0.00 N ATOM 0 H ASN A 143 11.580 -0.215 2.583 1.00 0.00 H new ATOM 0 HA ASN A 143 13.469 1.962 2.316 1.00 0.00 H new ATOM 0 HB2 ASN A 143 12.811 2.219 4.680 1.00 0.00 H new ATOM 0 HB3 ASN A 143 13.111 0.518 4.974 1.00 0.00 H new ATOM 0 HD21 ASN A 143 16.593 0.860 5.452 1.00 0.00 H new ATOM 0 HD22 ASN A 143 15.212 -0.232 5.303 1.00 0.00 H new ATOM 24 N ASP A 144 13.955 -1.233 3.066 1.00 0.00 N ATOM 25 CA ASP A 144 14.849 -2.359 2.793 1.00 0.00 C ATOM 26 C ASP A 144 14.375 -3.180 1.600 1.00 0.00 C ATOM 27 O ASP A 144 15.109 -3.335 0.625 1.00 0.00 O ATOM 28 CB ASP A 144 14.986 -3.259 4.020 1.00 0.00 C ATOM 29 CG ASP A 144 15.600 -2.545 5.202 1.00 0.00 C ATOM 30 OD1 ASP A 144 14.864 -1.841 5.922 1.00 0.00 O ATOM 31 OD2 ASP A 144 16.823 -2.675 5.413 1.00 0.00 O ATOM 0 H ASP A 144 13.231 -1.422 3.760 1.00 0.00 H new ATOM 0 HA ASP A 144 15.825 -1.939 2.551 1.00 0.00 H new ATOM 0 HB2 ASP A 144 14.003 -3.637 4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 144 15.599 -4.124 3.765 1.00 0.00 H new ATOM 36 N TYR A 145 13.157 -3.718 1.683 1.00 0.00 N ATOM 37 CA TYR A 145 12.589 -4.494 0.581 1.00 0.00 C ATOM 38 C TYR A 145 12.543 -3.660 -0.681 1.00 0.00 C ATOM 39 O TYR A 145 13.032 -4.070 -1.734 1.00 0.00 O ATOM 40 CB TYR A 145 11.184 -4.997 0.925 1.00 0.00 C ATOM 41 CG TYR A 145 11.158 -6.134 1.926 1.00 0.00 C ATOM 42 CD1 TYR A 145 11.490 -7.427 1.544 1.00 0.00 C ATOM 43 CD2 TYR A 145 10.794 -5.914 3.247 1.00 0.00 C ATOM 44 CE1 TYR A 145 11.460 -8.469 2.451 1.00 0.00 C ATOM 45 CE2 TYR A 145 10.760 -6.952 4.158 1.00 0.00 C ATOM 46 CZ TYR A 145 11.094 -8.225 3.758 1.00 0.00 C ATOM 47 OH TYR A 145 11.055 -9.260 4.665 1.00 0.00 O ATOM 0 H TYR A 145 12.549 -3.631 2.497 1.00 0.00 H new ATOM 0 HA TYR A 145 13.231 -5.359 0.415 1.00 0.00 H new ATOM 0 HB2 TYR A 145 10.600 -4.166 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 145 10.693 -5.324 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 145 11.776 -7.621 0.521 1.00 0.00 H new ATOM 0 HD2 TYR A 145 10.533 -4.916 3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 145 11.722 -9.469 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 145 10.472 -6.764 5.182 1.00 0.00 H new ATOM 0 HH TYR A 145 10.779 -8.917 5.541 1.00 0.00 H new ATOM 57 N GLU A 146 11.958 -2.488 -0.564 1.00 0.00 N ATOM 58 CA GLU A 146 11.931 -1.548 -1.658 1.00 0.00 C ATOM 59 C GLU A 146 11.666 -0.135 -1.151 1.00 0.00 C ATOM 60 O GLU A 146 12.396 0.348 -0.287 1.00 0.00 O ATOM 61 CB GLU A 146 10.944 -2.000 -2.745 1.00 0.00 C ATOM 62 CG GLU A 146 9.648 -2.617 -2.240 1.00 0.00 C ATOM 63 CD GLU A 146 8.686 -1.606 -1.690 1.00 0.00 C ATOM 64 OE1 GLU A 146 8.135 -0.827 -2.497 1.00 0.00 O ATOM 65 OE2 GLU A 146 8.472 -1.597 -0.470 1.00 0.00 O ATOM 0 H GLU A 146 11.493 -2.164 0.284 1.00 0.00 H new ATOM 0 HA GLU A 146 12.913 -1.525 -2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 146 10.698 -1.140 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 146 11.445 -2.725 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 146 9.169 -3.158 -3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 146 9.879 -3.348 -1.465 1.00 0.00 H new ATOM 72 N ASP A 147 10.630 0.522 -1.648 1.00 0.00 N ATOM 73 CA ASP A 147 10.423 1.925 -1.342 1.00 0.00 C ATOM 74 C ASP A 147 8.976 2.322 -1.561 1.00 0.00 C ATOM 75 O ASP A 147 8.240 2.620 -0.620 1.00 0.00 O ATOM 76 CB ASP A 147 11.312 2.771 -2.248 1.00 0.00 C ATOM 77 CG ASP A 147 11.557 4.157 -1.688 1.00 0.00 C ATOM 78 OD1 ASP A 147 10.756 5.072 -1.979 1.00 0.00 O ATOM 79 OD2 ASP A 147 12.549 4.339 -0.956 1.00 0.00 O ATOM 0 H ASP A 147 9.926 0.109 -2.260 1.00 0.00 H new ATOM 0 HA ASP A 147 10.675 2.091 -0.295 1.00 0.00 H new ATOM 0 HB2 ASP A 147 12.267 2.265 -2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 147 10.848 2.856 -3.231 1.00 0.00 H new ATOM 84 N ARG A 148 8.590 2.293 -2.822 1.00 0.00 N ATOM 85 CA ARG A 148 7.288 2.737 -3.272 1.00 0.00 C ATOM 86 C ARG A 148 6.992 2.013 -4.566 1.00 0.00 C ATOM 87 O ARG A 148 5.998 2.271 -5.244 1.00 0.00 O ATOM 88 CB ARG A 148 7.273 4.253 -3.506 1.00 0.00 C ATOM 89 CG ARG A 148 7.386 5.087 -2.240 1.00 0.00 C ATOM 90 CD ARG A 148 7.573 6.562 -2.554 1.00 0.00 C ATOM 91 NE ARG A 148 8.897 6.840 -3.105 1.00 0.00 N ATOM 92 CZ ARG A 148 9.119 7.585 -4.191 1.00 0.00 C ATOM 93 NH1 ARG A 148 8.104 8.057 -4.905 1.00 0.00 N ATOM 94 NH2 ARG A 148 10.360 7.842 -4.576 1.00 0.00 N ATOM 0 H ARG A 148 9.186 1.953 -3.577 1.00 0.00 H new ATOM 0 HA ARG A 148 6.535 2.517 -2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 148 8.096 4.513 -4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 148 6.350 4.519 -4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 148 6.489 4.954 -1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 148 8.227 4.732 -1.644 1.00 0.00 H new ATOM 0 HD2 ARG A 148 6.810 6.881 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 148 7.428 7.147 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 148 9.705 6.439 -2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 148 7.145 7.852 -4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 148 8.283 8.625 -5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 148 11.147 7.471 -4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 148 10.529 8.411 -5.405 1.00 0.00 H new ATOM 108 N TYR A 149 7.896 1.100 -4.891 1.00 0.00 N ATOM 109 CA TYR A 149 7.805 0.306 -6.094 1.00 0.00 C ATOM 110 C TYR A 149 6.694 -0.696 -5.931 1.00 0.00 C ATOM 111 O TYR A 149 5.845 -0.874 -6.804 1.00 0.00 O ATOM 112 CB TYR A 149 9.097 -0.477 -6.314 1.00 0.00 C ATOM 113 CG TYR A 149 10.361 0.350 -6.283 1.00 0.00 C ATOM 114 CD1 TYR A 149 10.694 1.196 -7.331 1.00 0.00 C ATOM 115 CD2 TYR A 149 11.236 0.260 -5.210 1.00 0.00 C ATOM 116 CE1 TYR A 149 11.865 1.928 -7.309 1.00 0.00 C ATOM 117 CE2 TYR A 149 12.405 0.992 -5.177 1.00 0.00 C ATOM 118 CZ TYR A 149 12.716 1.823 -6.229 1.00 0.00 C ATOM 119 OH TYR A 149 13.888 2.540 -6.204 1.00 0.00 O ATOM 0 H TYR A 149 8.715 0.893 -4.320 1.00 0.00 H new ATOM 0 HA TYR A 149 7.624 0.972 -6.938 1.00 0.00 H new ATOM 0 HB2 TYR A 149 9.169 -1.251 -5.550 1.00 0.00 H new ATOM 0 HB3 TYR A 149 9.037 -0.984 -7.277 1.00 0.00 H new ATOM 0 HD1 TYR A 149 10.028 1.283 -8.176 1.00 0.00 H new ATOM 0 HD2 TYR A 149 10.998 -0.395 -4.385 1.00 0.00 H new ATOM 0 HE1 TYR A 149 12.113 2.580 -8.134 1.00 0.00 H new ATOM 0 HE2 TYR A 149 13.072 0.913 -4.331 1.00 0.00 H new ATOM 0 HH TYR A 149 14.369 2.351 -5.371 1.00 0.00 H new ATOM 129 N TYR A 150 6.720 -1.345 -4.784 1.00 0.00 N ATOM 130 CA TYR A 150 5.834 -2.443 -4.523 1.00 0.00 C ATOM 131 C TYR A 150 4.908 -2.115 -3.365 1.00 0.00 C ATOM 132 O TYR A 150 3.698 -2.347 -3.425 1.00 0.00 O ATOM 133 CB TYR A 150 6.634 -3.711 -4.187 1.00 0.00 C ATOM 134 CG TYR A 150 7.656 -4.121 -5.230 1.00 0.00 C ATOM 135 CD1 TYR A 150 8.921 -3.538 -5.273 1.00 0.00 C ATOM 136 CD2 TYR A 150 7.359 -5.110 -6.161 1.00 0.00 C ATOM 137 CE1 TYR A 150 9.851 -3.925 -6.216 1.00 0.00 C ATOM 138 CE2 TYR A 150 8.289 -5.504 -7.104 1.00 0.00 C ATOM 139 CZ TYR A 150 9.531 -4.907 -7.125 1.00 0.00 C ATOM 140 OH TYR A 150 10.459 -5.295 -8.062 1.00 0.00 O ATOM 0 H TYR A 150 7.354 -1.122 -4.017 1.00 0.00 H new ATOM 0 HA TYR A 150 5.241 -2.618 -5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 150 7.148 -3.557 -3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 150 5.935 -4.535 -4.041 1.00 0.00 H new ATOM 0 HD1 TYR A 150 9.177 -2.771 -4.557 1.00 0.00 H new ATOM 0 HD2 TYR A 150 6.386 -5.578 -6.147 1.00 0.00 H new ATOM 0 HE1 TYR A 150 10.825 -3.459 -6.240 1.00 0.00 H new ATOM 0 HE2 TYR A 150 8.044 -6.275 -7.820 1.00 0.00 H new ATOM 0 HH TYR A 150 10.078 -5.998 -8.628 1.00 0.00 H new ATOM 150 N ARG A 151 5.493 -1.559 -2.318 1.00 0.00 N ATOM 151 CA ARG A 151 4.802 -1.385 -1.055 1.00 0.00 C ATOM 152 C ARG A 151 5.041 0.010 -0.484 1.00 0.00 C ATOM 153 O ARG A 151 6.017 0.243 0.224 1.00 0.00 O ATOM 154 CB ARG A 151 5.284 -2.454 -0.073 1.00 0.00 C ATOM 155 CG ARG A 151 4.953 -3.870 -0.517 1.00 0.00 C ATOM 156 CD ARG A 151 6.072 -4.851 -0.188 1.00 0.00 C ATOM 157 NE ARG A 151 7.211 -4.750 -1.114 1.00 0.00 N ATOM 158 CZ ARG A 151 8.100 -5.732 -1.288 1.00 0.00 C ATOM 159 NH1 ARG A 151 7.980 -6.867 -0.611 1.00 0.00 N ATOM 160 NH2 ARG A 151 9.105 -5.581 -2.136 1.00 0.00 N ATOM 0 H ARG A 151 6.454 -1.218 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 151 3.730 -1.493 -1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 151 6.363 -2.363 0.052 1.00 0.00 H new ATOM 0 HB3 ARG A 151 4.833 -2.272 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 151 4.032 -4.195 -0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 151 4.768 -3.879 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 151 6.420 -4.670 0.829 1.00 0.00 H new ATOM 0 HD3 ARG A 151 5.678 -5.867 -0.214 1.00 0.00 H new ATOM 0 HE ARG A 151 7.327 -3.889 -1.649 1.00 0.00 H new ATOM 0 HH11 ARG A 151 7.208 -6.991 0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 151 8.660 -7.615 -0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 151 9.204 -4.712 -2.660 1.00 0.00 H new ATOM 0 HH22 ARG A 151 9.781 -6.334 -2.265 1.00 0.00 H new ATOM 174 N GLU A 152 4.151 0.936 -0.810 1.00 0.00 N ATOM 175 CA GLU A 152 4.243 2.294 -0.293 1.00 0.00 C ATOM 176 C GLU A 152 3.374 2.435 0.958 1.00 0.00 C ATOM 177 O GLU A 152 3.794 2.075 2.055 1.00 0.00 O ATOM 178 CB GLU A 152 3.823 3.299 -1.371 1.00 0.00 C ATOM 179 CG GLU A 152 4.029 4.754 -0.980 1.00 0.00 C ATOM 180 CD GLU A 152 3.608 5.708 -2.077 1.00 0.00 C ATOM 181 OE1 GLU A 152 4.388 5.915 -3.024 1.00 0.00 O ATOM 182 OE2 GLU A 152 2.491 6.256 -1.996 1.00 0.00 O ATOM 0 H GLU A 152 3.357 0.772 -1.430 1.00 0.00 H new ATOM 0 HA GLU A 152 5.276 2.505 -0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 152 4.387 3.096 -2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 152 2.770 3.143 -1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 152 3.459 4.969 -0.076 1.00 0.00 H new ATOM 0 HG3 GLU A 152 5.080 4.919 -0.742 1.00 0.00 H new ATOM 189 N ASN A 153 2.158 2.942 0.791 1.00 0.00 N ATOM 190 CA ASN A 153 1.197 2.988 1.888 1.00 0.00 C ATOM 191 C ASN A 153 0.116 1.944 1.673 1.00 0.00 C ATOM 192 O ASN A 153 -0.407 1.366 2.621 1.00 0.00 O ATOM 193 CB ASN A 153 0.565 4.377 2.015 1.00 0.00 C ATOM 194 CG ASN A 153 1.498 5.384 2.656 1.00 0.00 C ATOM 195 OD1 ASN A 153 2.292 6.034 1.979 1.00 0.00 O ATOM 196 ND2 ASN A 153 1.400 5.528 3.968 1.00 0.00 N ATOM 0 H ASN A 153 1.815 3.326 -0.089 1.00 0.00 H new ATOM 0 HA ASN A 153 1.730 2.773 2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 153 0.276 4.733 1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -0.348 4.304 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 153 1.997 6.198 4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 153 0.728 4.969 4.494 1.00 0.00 H new ATOM 203 N MET A 154 -0.184 1.681 0.408 1.00 0.00 N ATOM 204 CA MET A 154 -1.172 0.676 0.032 1.00 0.00 C ATOM 205 C MET A 154 -0.529 -0.706 0.043 1.00 0.00 C ATOM 206 O MET A 154 -0.800 -1.539 -0.817 1.00 0.00 O ATOM 207 CB MET A 154 -1.738 0.982 -1.360 1.00 0.00 C ATOM 208 CG MET A 154 -2.402 2.343 -1.464 1.00 0.00 C ATOM 209 SD MET A 154 -3.050 2.674 -3.115 1.00 0.00 S ATOM 210 CE MET A 154 -3.624 4.360 -2.915 1.00 0.00 C ATOM 0 H MET A 154 0.248 2.156 -0.384 1.00 0.00 H new ATOM 0 HA MET A 154 -1.990 0.696 0.752 1.00 0.00 H new ATOM 0 HB2 MET A 154 -0.931 0.924 -2.091 1.00 0.00 H new ATOM 0 HB3 MET A 154 -2.463 0.213 -1.625 1.00 0.00 H new ATOM 0 HG2 MET A 154 -3.215 2.403 -0.740 1.00 0.00 H new ATOM 0 HG3 MET A 154 -1.681 3.116 -1.199 1.00 0.00 H new ATOM 0 HE1 MET A 154 -4.054 4.712 -3.853 1.00 0.00 H new ATOM 0 HE2 MET A 154 -4.382 4.396 -2.132 1.00 0.00 H new ATOM 0 HE3 MET A 154 -2.786 4.999 -2.638 1.00 0.00 H new ATOM 220 N ALA A 155 0.308 -0.945 1.047 1.00 0.00 N ATOM 221 CA ALA A 155 1.054 -2.191 1.169 1.00 0.00 C ATOM 222 C ALA A 155 0.234 -3.239 1.907 1.00 0.00 C ATOM 223 O ALA A 155 0.778 -4.090 2.611 1.00 0.00 O ATOM 224 CB ALA A 155 2.359 -1.934 1.902 1.00 0.00 C ATOM 0 H ALA A 155 0.488 -0.280 1.799 1.00 0.00 H new ATOM 0 HA ALA A 155 1.270 -2.570 0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 155 2.915 -2.867 1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 155 2.953 -1.210 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 155 2.147 -1.541 2.896 1.00 0.00 H new ATOM 230 N ARG A 156 -1.073 -3.181 1.731 1.00 0.00 N ATOM 231 CA ARG A 156 -1.967 -4.112 2.378 1.00 0.00 C ATOM 232 C ARG A 156 -3.104 -4.456 1.427 1.00 0.00 C ATOM 233 O ARG A 156 -3.673 -3.578 0.775 1.00 0.00 O ATOM 234 CB ARG A 156 -2.519 -3.535 3.702 1.00 0.00 C ATOM 235 CG ARG A 156 -3.784 -2.684 3.563 1.00 0.00 C ATOM 236 CD ARG A 156 -3.521 -1.340 2.896 1.00 0.00 C ATOM 237 NE ARG A 156 -2.896 -0.383 3.807 1.00 0.00 N ATOM 238 CZ ARG A 156 -3.240 0.905 3.882 1.00 0.00 C ATOM 239 NH1 ARG A 156 -4.153 1.408 3.056 1.00 0.00 N ATOM 240 NH2 ARG A 156 -2.667 1.695 4.777 1.00 0.00 N ATOM 0 H ARG A 156 -1.538 -2.492 1.140 1.00 0.00 H new ATOM 0 HA ARG A 156 -1.413 -5.017 2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 156 -2.729 -4.362 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 156 -1.742 -2.929 4.168 1.00 0.00 H new ATOM 0 HG2 ARG A 156 -4.524 -3.234 2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 156 -4.214 -2.516 4.550 1.00 0.00 H new ATOM 0 HD2 ARG A 156 -2.877 -1.487 2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 156 -4.461 -0.929 2.529 1.00 0.00 H new ATOM 0 HE ARG A 156 -2.154 -0.719 4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 156 -4.596 0.809 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 156 -4.411 2.393 3.119 1.00 0.00 H new ATOM 0 HH21 ARG A 156 -1.961 1.320 5.411 1.00 0.00 H new ATOM 0 HH22 ARG A 156 -2.931 2.679 4.833 1.00 0.00 H new ATOM 254 N TYR A 157 -3.388 -5.731 1.305 1.00 0.00 N ATOM 255 CA TYR A 157 -4.567 -6.172 0.584 1.00 0.00 C ATOM 256 C TYR A 157 -5.553 -6.807 1.564 1.00 0.00 C ATOM 257 O TYR A 157 -6.743 -6.483 1.540 1.00 0.00 O ATOM 258 CB TYR A 157 -4.211 -7.131 -0.552 1.00 0.00 C ATOM 259 CG TYR A 157 -5.249 -7.146 -1.647 1.00 0.00 C ATOM 260 CD1 TYR A 157 -5.686 -5.956 -2.210 1.00 0.00 C ATOM 261 CD2 TYR A 157 -5.785 -8.334 -2.121 1.00 0.00 C ATOM 262 CE1 TYR A 157 -6.630 -5.945 -3.214 1.00 0.00 C ATOM 263 CE2 TYR A 157 -6.733 -8.333 -3.128 1.00 0.00 C ATOM 264 CZ TYR A 157 -7.152 -7.135 -3.670 1.00 0.00 C ATOM 265 OH TYR A 157 -8.093 -7.128 -4.678 1.00 0.00 O ATOM 0 H TYR A 157 -2.821 -6.484 1.694 1.00 0.00 H new ATOM 0 HA TYR A 157 -5.037 -5.305 0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 157 -3.247 -6.846 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 157 -4.098 -8.138 -0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 157 -5.279 -5.021 -1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 157 -5.458 -9.272 -1.698 1.00 0.00 H new ATOM 0 HE1 TYR A 157 -6.958 -5.009 -3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 157 -7.143 -9.265 -3.488 1.00 0.00 H new ATOM 0 HH TYR A 157 -8.358 -8.049 -4.884 1.00 0.00 H new ATOM 275 N PRO A 158 -5.086 -7.721 2.449 1.00 0.00 N ATOM 276 CA PRO A 158 -5.876 -8.140 3.606 1.00 0.00 C ATOM 277 C PRO A 158 -5.972 -7.003 4.617 1.00 0.00 C ATOM 278 O PRO A 158 -5.225 -6.024 4.528 1.00 0.00 O ATOM 279 CB PRO A 158 -5.084 -9.316 4.186 1.00 0.00 C ATOM 280 CG PRO A 158 -3.685 -9.084 3.737 1.00 0.00 C ATOM 281 CD PRO A 158 -3.790 -8.435 2.388 1.00 0.00 C ATOM 0 HA PRO A 158 -6.899 -8.412 3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 158 -5.152 -9.342 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 158 -5.465 -10.269 3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 158 -3.151 -8.443 4.438 1.00 0.00 H new ATOM 0 HG3 PRO A 158 -3.133 -10.022 3.678 1.00 0.00 H new ATOM 0 HD2 PRO A 158 -2.962 -7.750 2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 158 -3.775 -9.172 1.585 1.00 0.00 H new ATOM 289 N ASN A 159 -6.875 -7.118 5.575 1.00 0.00 N ATOM 290 CA ASN A 159 -7.096 -6.038 6.521 1.00 0.00 C ATOM 291 C ASN A 159 -6.057 -6.071 7.634 1.00 0.00 C ATOM 292 O ASN A 159 -6.120 -6.906 8.539 1.00 0.00 O ATOM 293 CB ASN A 159 -8.504 -6.107 7.111 1.00 0.00 C ATOM 294 CG ASN A 159 -8.845 -4.858 7.907 1.00 0.00 C ATOM 295 OD1 ASN A 159 -8.386 -3.760 7.589 1.00 0.00 O ATOM 296 ND2 ASN A 159 -9.655 -5.016 8.941 1.00 0.00 N ATOM 0 H ASN A 159 -7.462 -7.940 5.718 1.00 0.00 H new ATOM 0 HA ASN A 159 -6.995 -5.097 5.980 1.00 0.00 H new ATOM 0 HB2 ASN A 159 -9.229 -6.235 6.307 1.00 0.00 H new ATOM 0 HB3 ASN A 159 -8.585 -6.982 7.756 1.00 0.00 H new ATOM 0 HD21 ASN A 159 -9.921 -4.211 9.508 1.00 0.00 H new ATOM 0 HD22 ASN A 159 -10.014 -5.943 9.171 1.00 0.00 H new ATOM 303 N GLN A 160 -5.081 -5.181 7.533 1.00 0.00 N ATOM 304 CA GLN A 160 -4.068 -5.028 8.565 1.00 0.00 C ATOM 305 C GLN A 160 -4.242 -3.693 9.271 1.00 0.00 C ATOM 306 O GLN A 160 -3.900 -2.647 8.725 1.00 0.00 O ATOM 307 CB GLN A 160 -2.657 -5.106 7.977 1.00 0.00 C ATOM 308 CG GLN A 160 -2.279 -6.478 7.448 1.00 0.00 C ATOM 309 CD GLN A 160 -0.820 -6.546 7.047 1.00 0.00 C ATOM 310 OE1 GLN A 160 -0.463 -6.290 5.897 1.00 0.00 O ATOM 311 NE2 GLN A 160 0.038 -6.881 7.999 1.00 0.00 N ATOM 0 H GLN A 160 -4.970 -4.549 6.740 1.00 0.00 H new ATOM 0 HA GLN A 160 -4.193 -5.844 9.277 1.00 0.00 H new ATOM 0 HB2 GLN A 160 -2.572 -4.381 7.168 1.00 0.00 H new ATOM 0 HB3 GLN A 160 -1.939 -4.814 8.744 1.00 0.00 H new ATOM 0 HG2 GLN A 160 -2.481 -7.230 8.211 1.00 0.00 H new ATOM 0 HG3 GLN A 160 -2.904 -6.720 6.588 1.00 0.00 H new ATOM 0 HE21 GLN A 160 -0.299 -7.086 8.940 1.00 0.00 H new ATOM 0 HE22 GLN A 160 1.035 -6.934 7.791 1.00 0.00 H new ATOM 320 N VAL A 161 -4.793 -3.728 10.470 1.00 0.00 N ATOM 321 CA VAL A 161 -4.971 -2.518 11.255 1.00 0.00 C ATOM 322 C VAL A 161 -4.163 -2.599 12.544 1.00 0.00 C ATOM 323 O VAL A 161 -4.120 -3.641 13.200 1.00 0.00 O ATOM 324 CB VAL A 161 -6.459 -2.249 11.584 1.00 0.00 C ATOM 325 CG1 VAL A 161 -7.230 -1.908 10.322 1.00 0.00 C ATOM 326 CG2 VAL A 161 -7.092 -3.442 12.282 1.00 0.00 C ATOM 0 H VAL A 161 -5.125 -4.580 10.922 1.00 0.00 H new ATOM 0 HA VAL A 161 -4.610 -1.687 10.649 1.00 0.00 H new ATOM 0 HB VAL A 161 -6.502 -1.397 12.263 1.00 0.00 H new ATOM 0 HG11 VAL A 161 -8.274 -1.722 10.573 1.00 0.00 H new ATOM 0 HG12 VAL A 161 -6.802 -1.016 9.864 1.00 0.00 H new ATOM 0 HG13 VAL A 161 -7.168 -2.741 9.621 1.00 0.00 H new ATOM 0 HG21 VAL A 161 -8.137 -3.223 12.500 1.00 0.00 H new ATOM 0 HG22 VAL A 161 -7.032 -4.317 11.634 1.00 0.00 H new ATOM 0 HG23 VAL A 161 -6.561 -3.643 13.213 1.00 0.00 H new ATOM 336 N TYR A 162 -3.519 -1.498 12.906 1.00 0.00 N ATOM 337 CA TYR A 162 -2.689 -1.464 14.096 1.00 0.00 C ATOM 338 C TYR A 162 -3.562 -1.116 15.277 1.00 0.00 C ATOM 339 O TYR A 162 -3.709 -1.889 16.217 1.00 0.00 O ATOM 340 CB TYR A 162 -1.576 -0.416 13.948 1.00 0.00 C ATOM 341 CG TYR A 162 -0.630 -0.666 12.791 1.00 0.00 C ATOM 342 CD1 TYR A 162 -0.966 -0.286 11.498 1.00 0.00 C ATOM 343 CD2 TYR A 162 0.606 -1.265 12.998 1.00 0.00 C ATOM 344 CE1 TYR A 162 -0.101 -0.496 10.446 1.00 0.00 C ATOM 345 CE2 TYR A 162 1.478 -1.481 11.947 1.00 0.00 C ATOM 346 CZ TYR A 162 1.118 -1.093 10.673 1.00 0.00 C ATOM 347 OH TYR A 162 1.979 -1.294 9.621 1.00 0.00 O ATOM 0 H TYR A 162 -3.557 -0.618 12.391 1.00 0.00 H new ATOM 0 HA TYR A 162 -2.223 -2.438 14.243 1.00 0.00 H new ATOM 0 HB2 TYR A 162 -2.033 0.566 13.822 1.00 0.00 H new ATOM 0 HB3 TYR A 162 -0.999 -0.383 14.872 1.00 0.00 H new ATOM 0 HD1 TYR A 162 -1.922 0.182 11.314 1.00 0.00 H new ATOM 0 HD2 TYR A 162 0.890 -1.567 13.995 1.00 0.00 H new ATOM 0 HE1 TYR A 162 -0.379 -0.193 9.447 1.00 0.00 H new ATOM 0 HE2 TYR A 162 2.435 -1.950 12.122 1.00 0.00 H new ATOM 0 HH TYR A 162 1.898 -0.552 8.986 1.00 0.00 H new ATOM 357 N TYR A 163 -4.161 0.051 15.183 1.00 0.00 N ATOM 358 CA TYR A 163 -5.045 0.574 16.202 1.00 0.00 C ATOM 359 C TYR A 163 -5.989 1.551 15.544 1.00 0.00 C ATOM 360 O TYR A 163 -7.179 1.293 15.380 1.00 0.00 O ATOM 361 CB TYR A 163 -4.244 1.292 17.288 1.00 0.00 C ATOM 362 CG TYR A 163 -3.522 0.369 18.244 1.00 0.00 C ATOM 363 CD1 TYR A 163 -4.209 -0.294 19.253 1.00 0.00 C ATOM 364 CD2 TYR A 163 -2.153 0.157 18.133 1.00 0.00 C ATOM 365 CE1 TYR A 163 -3.552 -1.143 20.123 1.00 0.00 C ATOM 366 CE2 TYR A 163 -1.490 -0.692 18.999 1.00 0.00 C ATOM 367 CZ TYR A 163 -2.194 -1.339 19.992 1.00 0.00 C ATOM 368 OH TYR A 163 -1.540 -2.193 20.853 1.00 0.00 O ATOM 0 H TYR A 163 -4.046 0.673 14.383 1.00 0.00 H new ATOM 0 HA TYR A 163 -5.596 -0.243 16.667 1.00 0.00 H new ATOM 0 HB2 TYR A 163 -3.513 1.946 16.811 1.00 0.00 H new ATOM 0 HB3 TYR A 163 -4.919 1.930 17.858 1.00 0.00 H new ATOM 0 HD1 TYR A 163 -5.273 -0.144 19.359 1.00 0.00 H new ATOM 0 HD2 TYR A 163 -1.598 0.664 17.357 1.00 0.00 H new ATOM 0 HE1 TYR A 163 -4.100 -1.651 20.903 1.00 0.00 H new ATOM 0 HE2 TYR A 163 -0.426 -0.848 18.898 1.00 0.00 H new ATOM 0 HH TYR A 163 -0.587 -2.221 20.625 1.00 0.00 H new ATOM 378 N ARG A 164 -5.418 2.675 15.163 1.00 0.00 N ATOM 379 CA ARG A 164 -6.084 3.656 14.333 1.00 0.00 C ATOM 380 C ARG A 164 -5.349 3.774 12.996 1.00 0.00 C ATOM 381 O ARG A 164 -5.984 3.811 11.946 1.00 0.00 O ATOM 382 CB ARG A 164 -6.140 5.010 15.044 1.00 0.00 C ATOM 383 CG ARG A 164 -6.764 4.923 16.425 1.00 0.00 C ATOM 384 CD ARG A 164 -6.538 6.187 17.237 1.00 0.00 C ATOM 385 NE ARG A 164 -6.906 5.986 18.633 1.00 0.00 N ATOM 386 CZ ARG A 164 -6.072 6.154 19.656 1.00 0.00 C ATOM 387 NH1 ARG A 164 -4.833 6.589 19.452 1.00 0.00 N ATOM 388 NH2 ARG A 164 -6.487 5.883 20.885 1.00 0.00 N ATOM 0 H ARG A 164 -4.467 2.936 15.424 1.00 0.00 H new ATOM 0 HA ARG A 164 -7.109 3.334 14.147 1.00 0.00 H new ATOM 0 HB2 ARG A 164 -5.130 5.412 15.131 1.00 0.00 H new ATOM 0 HB3 ARG A 164 -6.711 5.711 14.436 1.00 0.00 H new ATOM 0 HG2 ARG A 164 -7.834 4.742 16.327 1.00 0.00 H new ATOM 0 HG3 ARG A 164 -6.344 4.070 16.959 1.00 0.00 H new ATOM 0 HD2 ARG A 164 -5.491 6.482 17.173 1.00 0.00 H new ATOM 0 HD3 ARG A 164 -7.126 7.003 16.817 1.00 0.00 H new ATOM 0 HE ARG A 164 -7.863 5.699 18.839 1.00 0.00 H new ATOM 0 HH11 ARG A 164 -4.515 6.797 18.505 1.00 0.00 H new ATOM 0 HH12 ARG A 164 -4.200 6.715 20.242 1.00 0.00 H new ATOM 0 HH21 ARG A 164 -7.438 5.549 21.040 1.00 0.00 H new ATOM 0 HH22 ARG A 164 -5.855 6.009 21.676 1.00 0.00 H new ATOM 402 N PRO A 165 -3.992 3.852 13.010 1.00 0.00 N ATOM 403 CA PRO A 165 -3.193 3.812 11.778 1.00 0.00 C ATOM 404 C PRO A 165 -3.318 2.481 11.042 1.00 0.00 C ATOM 405 O PRO A 165 -3.484 1.423 11.661 1.00 0.00 O ATOM 406 CB PRO A 165 -1.752 4.013 12.262 1.00 0.00 C ATOM 407 CG PRO A 165 -1.774 3.633 13.696 1.00 0.00 C ATOM 408 CD PRO A 165 -3.127 4.033 14.196 1.00 0.00 C ATOM 0 HA PRO A 165 -3.525 4.568 11.066 1.00 0.00 H new ATOM 0 HB2 PRO A 165 -1.056 3.391 11.699 1.00 0.00 H new ATOM 0 HB3 PRO A 165 -1.432 5.047 12.132 1.00 0.00 H new ATOM 0 HG2 PRO A 165 -1.610 2.563 13.821 1.00 0.00 H new ATOM 0 HG3 PRO A 165 -0.985 4.143 14.249 1.00 0.00 H new ATOM 0 HD2 PRO A 165 -3.450 3.408 15.029 1.00 0.00 H new ATOM 0 HD3 PRO A 165 -3.137 5.064 14.549 1.00 0.00 H new ATOM 416 N VAL A 166 -3.254 2.552 9.718 1.00 0.00 N ATOM 417 CA VAL A 166 -3.304 1.368 8.866 1.00 0.00 C ATOM 418 C VAL A 166 -2.054 1.323 7.978 1.00 0.00 C ATOM 419 O VAL A 166 -1.878 0.430 7.145 1.00 0.00 O ATOM 420 CB VAL A 166 -4.585 1.369 7.985 1.00 0.00 C ATOM 421 CG1 VAL A 166 -4.771 0.042 7.266 1.00 0.00 C ATOM 422 CG2 VAL A 166 -5.815 1.691 8.822 1.00 0.00 C ATOM 0 H VAL A 166 -3.166 3.429 9.205 1.00 0.00 H new ATOM 0 HA VAL A 166 -3.332 0.483 9.501 1.00 0.00 H new ATOM 0 HB VAL A 166 -4.460 2.145 7.230 1.00 0.00 H new ATOM 0 HG11 VAL A 166 -5.676 0.080 6.660 1.00 0.00 H new ATOM 0 HG12 VAL A 166 -3.912 -0.147 6.623 1.00 0.00 H new ATOM 0 HG13 VAL A 166 -4.859 -0.760 7.999 1.00 0.00 H new ATOM 0 HG21 VAL A 166 -6.700 1.686 8.185 1.00 0.00 H new ATOM 0 HG22 VAL A 166 -5.928 0.942 9.606 1.00 0.00 H new ATOM 0 HG23 VAL A 166 -5.699 2.676 9.275 1.00 0.00 H new ATOM 432 N CYS A 167 -1.183 2.300 8.167 1.00 0.00 N ATOM 433 CA CYS A 167 0.046 2.396 7.390 1.00 0.00 C ATOM 434 C CYS A 167 1.255 2.078 8.267 1.00 0.00 C ATOM 435 O CYS A 167 1.798 0.953 8.165 1.00 0.00 O ATOM 436 CB CYS A 167 0.185 3.800 6.789 1.00 0.00 C ATOM 437 SG CYS A 167 -1.151 4.261 5.651 1.00 0.00 S ATOM 438 OXT CYS A 167 1.649 2.952 9.065 1.00 0.00 O ATOM 0 H CYS A 167 -1.304 3.043 8.855 1.00 0.00 H new ATOM 0 HA CYS A 167 0.002 1.669 6.579 1.00 0.00 H new ATOM 0 HB2 CYS A 167 0.223 4.527 7.600 1.00 0.00 H new ATOM 0 HB3 CYS A 167 1.136 3.863 6.259 1.00 0.00 H new ATOM 0 HG CYS A 167 -1.061 5.526 5.366 1.00 0.00 H new TER 444 CYS A 167