USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 154 MET CE :methyl -148:sc= -0.417 (180deg=-0.782) USER MOD Set 1.2: A 159 ASN : amide:sc= -2.73! K(o=-3.1!,f=-0.61) USER MOD Single : A 143 ASN : amide:sc= -0.082 K(o=-0.082,f=0.52) 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= -0.583 K(o=-0.58,f=0) USER MOD Single : A 155 TYR OH : rot 121:sc= 0.584 USER MOD Single : A 157 TYR OH : rot 180:sc= 0 USER MOD Single : A 160 GLN : amide:sc= -5.55! C(o=-5.5!,f=-1.9!) USER MOD Single : A 162 TYR OH : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 143 -12.843 4.045 -5.913 1.00 0.00 N ATOM 11 CA ASN A 143 -12.052 2.847 -5.679 1.00 0.00 C ATOM 12 C ASN A 143 -12.534 2.130 -4.424 1.00 0.00 C ATOM 13 O ASN A 143 -12.809 2.758 -3.400 1.00 0.00 O ATOM 14 CB ASN A 143 -10.544 3.164 -5.573 1.00 0.00 C ATOM 15 CG ASN A 143 -10.174 4.056 -4.396 1.00 0.00 C ATOM 16 OD1 ASN A 143 -10.940 4.926 -3.982 1.00 0.00 O ATOM 17 ND2 ASN A 143 -8.977 3.855 -3.859 1.00 0.00 N ATOM 0 HA ASN A 143 -12.188 2.191 -6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 143 -9.992 2.227 -5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 143 -10.220 3.646 -6.495 1.00 0.00 H new ATOM 0 HD21 ASN A 143 -8.666 4.431 -3.077 1.00 0.00 H new ATOM 0 HD22 ASN A 143 -8.369 3.124 -4.228 1.00 0.00 H new ATOM 24 N ASP A 144 -12.663 0.820 -4.518 1.00 0.00 N ATOM 25 CA ASP A 144 -13.063 0.005 -3.381 1.00 0.00 C ATOM 26 C ASP A 144 -12.269 -1.288 -3.391 1.00 0.00 C ATOM 27 O ASP A 144 -12.413 -2.111 -4.297 1.00 0.00 O ATOM 28 CB ASP A 144 -14.565 -0.292 -3.410 1.00 0.00 C ATOM 29 CG ASP A 144 -15.033 -0.991 -2.150 1.00 0.00 C ATOM 30 OD1 ASP A 144 -15.194 -0.311 -1.117 1.00 0.00 O ATOM 31 OD2 ASP A 144 -15.257 -2.221 -2.188 1.00 0.00 O ATOM 0 H ASP A 144 -12.496 0.293 -5.375 1.00 0.00 H new ATOM 0 HA ASP A 144 -12.856 0.557 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -15.116 0.640 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -14.794 -0.914 -4.275 1.00 0.00 H new ATOM 36 N TYR A 145 -11.417 -1.455 -2.396 1.00 0.00 N ATOM 37 CA TYR A 145 -10.465 -2.553 -2.403 1.00 0.00 C ATOM 38 C TYR A 145 -10.763 -3.598 -1.331 1.00 0.00 C ATOM 39 O TYR A 145 -11.606 -4.473 -1.527 1.00 0.00 O ATOM 40 CB TYR A 145 -9.050 -2.012 -2.248 1.00 0.00 C ATOM 41 CG TYR A 145 -8.480 -1.406 -3.514 1.00 0.00 C ATOM 42 CD1 TYR A 145 -8.773 -0.096 -3.875 1.00 0.00 C ATOM 43 CD2 TYR A 145 -7.646 -2.144 -4.343 1.00 0.00 C ATOM 44 CE1 TYR A 145 -8.252 0.458 -5.027 1.00 0.00 C ATOM 45 CE2 TYR A 145 -7.119 -1.593 -5.498 1.00 0.00 C ATOM 46 CZ TYR A 145 -7.426 -0.292 -5.834 1.00 0.00 C ATOM 47 OH TYR A 145 -6.904 0.263 -6.980 1.00 0.00 O ATOM 0 H TYR A 145 -11.364 -0.849 -1.577 1.00 0.00 H new ATOM 0 HA TYR A 145 -10.559 -3.059 -3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 145 -9.045 -1.257 -1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 145 -8.397 -2.820 -1.918 1.00 0.00 H new ATOM 0 HD1 TYR A 145 -9.418 0.498 -3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 145 -7.405 -3.164 -4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 145 -8.491 1.477 -5.295 1.00 0.00 H new ATOM 0 HE2 TYR A 145 -6.471 -2.179 -6.133 1.00 0.00 H new ATOM 0 HH TYR A 145 -6.341 -0.397 -7.436 1.00 0.00 H new ATOM 57 N GLU A 146 -10.093 -3.492 -0.190 1.00 0.00 N ATOM 58 CA GLU A 146 -10.166 -4.534 0.825 1.00 0.00 C ATOM 59 C GLU A 146 -10.543 -3.945 2.181 1.00 0.00 C ATOM 60 O GLU A 146 -11.682 -4.067 2.622 1.00 0.00 O ATOM 61 CB GLU A 146 -8.818 -5.246 0.885 1.00 0.00 C ATOM 62 CG GLU A 146 -8.842 -6.592 1.582 1.00 0.00 C ATOM 63 CD GLU A 146 -7.629 -7.425 1.220 1.00 0.00 C ATOM 64 OE1 GLU A 146 -6.670 -6.860 0.645 1.00 0.00 O ATOM 65 OE2 GLU A 146 -7.637 -8.645 1.481 1.00 0.00 O ATOM 0 H GLU A 146 -9.497 -2.701 0.054 1.00 0.00 H new ATOM 0 HA GLU A 146 -10.943 -5.252 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 146 -8.451 -5.385 -0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 146 -8.104 -4.600 1.396 1.00 0.00 H new ATOM 0 HG2 GLU A 146 -8.874 -6.444 2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 146 -9.749 -7.130 1.307 1.00 0.00 H new ATOM 72 N ASP A 147 -9.586 -3.288 2.825 1.00 0.00 N ATOM 73 CA ASP A 147 -9.837 -2.600 4.093 1.00 0.00 C ATOM 74 C ASP A 147 -10.724 -1.387 3.847 1.00 0.00 C ATOM 75 O ASP A 147 -11.627 -1.074 4.628 1.00 0.00 O ATOM 76 CB ASP A 147 -8.505 -2.179 4.721 1.00 0.00 C ATOM 77 CG ASP A 147 -8.655 -1.095 5.766 1.00 0.00 C ATOM 78 OD1 ASP A 147 -8.980 -1.419 6.926 1.00 0.00 O ATOM 79 OD2 ASP A 147 -8.427 0.086 5.435 1.00 0.00 O ATOM 0 H ASP A 147 -8.625 -3.215 2.492 1.00 0.00 H new ATOM 0 HA ASP A 147 -10.349 -3.272 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 147 -8.034 -3.050 5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 147 -7.835 -1.828 3.936 1.00 0.00 H new ATOM 84 N ARG A 148 -10.442 -0.727 2.740 1.00 0.00 N ATOM 85 CA ARG A 148 -11.237 0.378 2.238 1.00 0.00 C ATOM 86 C ARG A 148 -10.740 0.696 0.843 1.00 0.00 C ATOM 87 O ARG A 148 -11.410 0.445 -0.157 1.00 0.00 O ATOM 88 CB ARG A 148 -11.115 1.609 3.144 1.00 0.00 C ATOM 89 CG ARG A 148 -11.879 2.821 2.631 1.00 0.00 C ATOM 90 CD ARG A 148 -11.758 4.007 3.575 1.00 0.00 C ATOM 91 NE ARG A 148 -10.382 4.494 3.664 1.00 0.00 N ATOM 92 CZ ARG A 148 -10.015 5.730 3.342 1.00 0.00 C ATOM 93 NH1 ARG A 148 -10.932 6.627 2.997 1.00 0.00 N ATOM 94 NH2 ARG A 148 -8.737 6.079 3.388 1.00 0.00 N ATOM 0 H ARG A 148 -9.638 -0.948 2.153 1.00 0.00 H new ATOM 0 HA ARG A 148 -12.291 0.101 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 148 -11.479 1.355 4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 148 -10.062 1.871 3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 148 -11.501 3.099 1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 148 -12.930 2.562 2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 148 -12.407 4.813 3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 148 -12.106 3.719 4.567 1.00 0.00 H new ATOM 0 HE ARG A 148 -9.663 3.849 3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 148 -11.918 6.367 2.979 1.00 0.00 H new ATOM 0 HH12 ARG A 148 -10.650 7.576 2.750 1.00 0.00 H new ATOM 0 HH21 ARG A 148 -8.032 5.398 3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 148 -8.458 7.028 3.140 1.00 0.00 H new ATOM 108 N TYR A 149 -9.524 1.207 0.788 1.00 0.00 N ATOM 109 CA TYR A 149 -8.839 1.400 -0.472 1.00 0.00 C ATOM 110 C TYR A 149 -7.659 0.441 -0.536 1.00 0.00 C ATOM 111 O TYR A 149 -7.614 -0.527 0.227 1.00 0.00 O ATOM 112 CB TYR A 149 -8.375 2.853 -0.622 1.00 0.00 C ATOM 113 CG TYR A 149 -9.506 3.859 -0.578 1.00 0.00 C ATOM 114 CD1 TYR A 149 -10.777 3.523 -1.024 1.00 0.00 C ATOM 115 CD2 TYR A 149 -9.305 5.143 -0.091 1.00 0.00 C ATOM 116 CE1 TYR A 149 -11.811 4.432 -0.985 1.00 0.00 C ATOM 117 CE2 TYR A 149 -10.338 6.060 -0.049 1.00 0.00 C ATOM 118 CZ TYR A 149 -11.589 5.699 -0.499 1.00 0.00 C ATOM 119 OH TYR A 149 -12.625 6.603 -0.456 1.00 0.00 O ATOM 0 H TYR A 149 -8.990 1.497 1.607 1.00 0.00 H new ATOM 0 HA TYR A 149 -9.521 1.192 -1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 149 -7.665 3.083 0.172 1.00 0.00 H new ATOM 0 HB3 TYR A 149 -7.842 2.960 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 149 -10.958 2.530 -1.409 1.00 0.00 H new ATOM 0 HD2 TYR A 149 -8.325 5.430 0.261 1.00 0.00 H new ATOM 0 HE1 TYR A 149 -12.793 4.151 -1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 149 -10.165 7.055 0.335 1.00 0.00 H new ATOM 0 HH TYR A 149 -12.304 7.451 -0.085 1.00 0.00 H new ATOM 129 N TYR A 150 -6.709 0.712 -1.420 1.00 0.00 N ATOM 130 CA TYR A 150 -5.539 -0.155 -1.609 1.00 0.00 C ATOM 131 C TYR A 150 -4.531 -0.015 -0.462 1.00 0.00 C ATOM 132 O TYR A 150 -3.320 0.016 -0.674 1.00 0.00 O ATOM 133 CB TYR A 150 -4.864 0.158 -2.951 1.00 0.00 C ATOM 134 CG TYR A 150 -4.539 1.627 -3.196 1.00 0.00 C ATOM 135 CD1 TYR A 150 -4.663 2.596 -2.198 1.00 0.00 C ATOM 136 CD2 TYR A 150 -4.103 2.039 -4.450 1.00 0.00 C ATOM 137 CE1 TYR A 150 -4.361 3.917 -2.448 1.00 0.00 C ATOM 138 CE2 TYR A 150 -3.801 3.360 -4.705 1.00 0.00 C ATOM 139 CZ TYR A 150 -3.930 4.296 -3.703 1.00 0.00 C ATOM 140 OH TYR A 150 -3.636 5.616 -3.962 1.00 0.00 O ATOM 0 H TYR A 150 -6.721 1.532 -2.026 1.00 0.00 H new ATOM 0 HA TYR A 150 -5.889 -1.187 -1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 150 -3.940 -0.416 -3.015 1.00 0.00 H new ATOM 0 HB3 TYR A 150 -5.513 -0.191 -3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 150 -5.001 2.305 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 150 -3.999 1.310 -5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 150 -4.461 4.653 -1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 150 -3.465 3.659 -5.687 1.00 0.00 H new ATOM 0 HH TYR A 150 -3.346 5.710 -4.893 1.00 0.00 H new ATOM 150 N ARG A 151 -5.047 0.038 0.753 1.00 0.00 N ATOM 151 CA ARG A 151 -4.225 0.266 1.931 1.00 0.00 C ATOM 152 C ARG A 151 -3.470 -1.003 2.306 1.00 0.00 C ATOM 153 O ARG A 151 -2.388 -0.947 2.889 1.00 0.00 O ATOM 154 CB ARG A 151 -5.096 0.723 3.108 1.00 0.00 C ATOM 155 CG ARG A 151 -6.359 1.474 2.703 1.00 0.00 C ATOM 156 CD ARG A 151 -6.069 2.741 1.907 1.00 0.00 C ATOM 157 NE ARG A 151 -5.460 3.790 2.724 1.00 0.00 N ATOM 158 CZ ARG A 151 -5.160 5.009 2.270 1.00 0.00 C ATOM 159 NH1 ARG A 151 -5.403 5.334 1.005 1.00 0.00 N ATOM 160 NH2 ARG A 151 -4.620 5.908 3.084 1.00 0.00 N ATOM 0 H ARG A 151 -6.041 -0.075 0.952 1.00 0.00 H new ATOM 0 HA ARG A 151 -3.503 1.049 1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -5.380 -0.151 3.695 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -4.500 1.363 3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -6.992 0.815 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -6.923 1.735 3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -5.405 2.500 1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -6.997 3.115 1.475 1.00 0.00 H new ATOM 0 HE ARG A 151 -5.252 3.577 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -5.821 4.650 0.374 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -5.171 6.267 0.665 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -4.434 5.668 4.058 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -4.391 6.839 2.736 1.00 0.00 H new ATOM 174 N GLU A 152 -4.032 -2.145 1.928 1.00 0.00 N ATOM 175 CA GLU A 152 -3.433 -3.438 2.237 1.00 0.00 C ATOM 176 C GLU A 152 -2.405 -3.812 1.173 1.00 0.00 C ATOM 177 O GLU A 152 -2.002 -4.970 1.055 1.00 0.00 O ATOM 178 CB GLU A 152 -4.522 -4.513 2.321 1.00 0.00 C ATOM 179 CG GLU A 152 -5.611 -4.200 3.337 1.00 0.00 C ATOM 180 CD GLU A 152 -5.081 -4.104 4.753 1.00 0.00 C ATOM 181 OE1 GLU A 152 -4.527 -3.047 5.115 1.00 0.00 O ATOM 182 OE2 GLU A 152 -5.222 -5.083 5.513 1.00 0.00 O ATOM 0 H GLU A 152 -4.906 -2.202 1.405 1.00 0.00 H new ATOM 0 HA GLU A 152 -2.928 -3.371 3.201 1.00 0.00 H new ATOM 0 HB2 GLU A 152 -4.978 -4.634 1.338 1.00 0.00 H new ATOM 0 HB3 GLU A 152 -4.060 -5.466 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 152 -6.092 -3.259 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 152 -6.377 -4.974 3.292 1.00 0.00 H new ATOM 189 N ASN A 153 -1.975 -2.817 0.411 1.00 0.00 N ATOM 190 CA ASN A 153 -1.034 -3.043 -0.675 1.00 0.00 C ATOM 191 C ASN A 153 0.038 -1.967 -0.690 1.00 0.00 C ATOM 192 O ASN A 153 1.205 -2.232 -0.403 1.00 0.00 O ATOM 193 CB ASN A 153 -1.768 -3.057 -2.021 1.00 0.00 C ATOM 194 CG ASN A 153 -0.858 -3.433 -3.178 1.00 0.00 C ATOM 195 OD1 ASN A 153 -0.627 -4.611 -3.445 1.00 0.00 O ATOM 196 ND2 ASN A 153 -0.369 -2.441 -3.904 1.00 0.00 N ATOM 0 H ASN A 153 -2.263 -1.845 0.525 1.00 0.00 H new ATOM 0 HA ASN A 153 -0.559 -4.011 -0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 153 -2.597 -3.763 -1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 153 -2.198 -2.073 -2.207 1.00 0.00 H new ATOM 0 HD21 ASN A 153 0.219 -2.643 -4.713 1.00 0.00 H new ATOM 0 HD22 ASN A 153 -0.580 -1.475 -3.655 1.00 0.00 H new ATOM 203 N MET A 154 -0.379 -0.751 -1.007 1.00 0.00 N ATOM 204 CA MET A 154 0.530 0.374 -1.157 1.00 0.00 C ATOM 205 C MET A 154 -0.258 1.673 -1.094 1.00 0.00 C ATOM 206 O MET A 154 -0.853 2.097 -2.087 1.00 0.00 O ATOM 207 CB MET A 154 1.278 0.259 -2.497 1.00 0.00 C ATOM 208 CG MET A 154 2.037 1.509 -2.945 1.00 0.00 C ATOM 209 SD MET A 154 3.581 1.796 -2.055 1.00 0.00 S ATOM 210 CE MET A 154 3.021 2.741 -0.645 1.00 0.00 C ATOM 0 H MET A 154 -1.359 -0.516 -1.168 1.00 0.00 H new ATOM 0 HA MET A 154 1.261 0.367 -0.349 1.00 0.00 H new ATOM 0 HB2 MET A 154 1.986 -0.567 -2.427 1.00 0.00 H new ATOM 0 HB3 MET A 154 0.558 -0.003 -3.272 1.00 0.00 H new ATOM 0 HG2 MET A 154 2.255 1.426 -4.010 1.00 0.00 H new ATOM 0 HG3 MET A 154 1.391 2.378 -2.818 1.00 0.00 H new ATOM 0 HE1 MET A 154 3.801 3.440 -0.342 1.00 0.00 H new ATOM 0 HE2 MET A 154 2.121 3.295 -0.912 1.00 0.00 H new ATOM 0 HE3 MET A 154 2.799 2.065 0.181 1.00 0.00 H new ATOM 220 N TYR A 155 -0.309 2.283 0.083 1.00 0.00 N ATOM 221 CA TYR A 155 -0.985 3.563 0.209 1.00 0.00 C ATOM 222 C TYR A 155 -0.005 4.641 0.647 1.00 0.00 C ATOM 223 O TYR A 155 -0.021 5.757 0.129 1.00 0.00 O ATOM 224 CB TYR A 155 -2.188 3.484 1.167 1.00 0.00 C ATOM 225 CG TYR A 155 -1.851 3.287 2.635 1.00 0.00 C ATOM 226 CD1 TYR A 155 -1.631 2.019 3.157 1.00 0.00 C ATOM 227 CD2 TYR A 155 -1.774 4.372 3.503 1.00 0.00 C ATOM 228 CE1 TYR A 155 -1.346 1.839 4.497 1.00 0.00 C ATOM 229 CE2 TYR A 155 -1.486 4.197 4.840 1.00 0.00 C ATOM 230 CZ TYR A 155 -1.274 2.930 5.331 1.00 0.00 C ATOM 231 OH TYR A 155 -0.990 2.752 6.663 1.00 0.00 O ATOM 0 H TYR A 155 0.100 1.921 0.945 1.00 0.00 H new ATOM 0 HA TYR A 155 -1.376 3.830 -0.773 1.00 0.00 H new ATOM 0 HB2 TYR A 155 -2.769 4.401 1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 155 -2.830 2.663 0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 155 -1.684 1.160 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 155 -1.943 5.369 3.123 1.00 0.00 H new ATOM 0 HE1 TYR A 155 -1.181 0.846 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 155 -1.427 5.051 5.499 1.00 0.00 H new ATOM 0 HH TYR A 155 -0.174 3.244 6.892 1.00 0.00 H new ATOM 241 N ALA A 156 0.869 4.285 1.579 1.00 0.00 N ATOM 242 CA ALA A 156 1.868 5.205 2.096 1.00 0.00 C ATOM 243 C ALA A 156 2.918 4.444 2.887 1.00 0.00 C ATOM 244 O ALA A 156 4.109 4.518 2.596 1.00 0.00 O ATOM 245 CB ALA A 156 1.218 6.271 2.967 1.00 0.00 C ATOM 0 H ALA A 156 0.904 3.354 1.995 1.00 0.00 H new ATOM 0 HA ALA A 156 2.351 5.701 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 156 1.983 6.949 3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 156 0.495 6.833 2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 156 0.710 5.795 3.806 1.00 0.00 H new ATOM 251 N TYR A 157 2.455 3.695 3.877 1.00 0.00 N ATOM 252 CA TYR A 157 3.335 2.906 4.730 1.00 0.00 C ATOM 253 C TYR A 157 3.950 1.714 3.989 1.00 0.00 C ATOM 254 O TYR A 157 5.166 1.664 3.809 1.00 0.00 O ATOM 255 CB TYR A 157 2.584 2.426 5.970 1.00 0.00 C ATOM 256 CG TYR A 157 2.610 3.398 7.122 1.00 0.00 C ATOM 257 CD1 TYR A 157 1.791 4.518 7.133 1.00 0.00 C ATOM 258 CD2 TYR A 157 3.448 3.186 8.209 1.00 0.00 C ATOM 259 CE1 TYR A 157 1.806 5.400 8.192 1.00 0.00 C ATOM 260 CE2 TYR A 157 3.470 4.064 9.271 1.00 0.00 C ATOM 261 CZ TYR A 157 2.648 5.169 9.260 1.00 0.00 C ATOM 262 OH TYR A 157 2.659 6.039 10.322 1.00 0.00 O ATOM 0 H TYR A 157 1.465 3.616 4.112 1.00 0.00 H new ATOM 0 HA TYR A 157 4.155 3.557 5.033 1.00 0.00 H new ATOM 0 HB2 TYR A 157 1.547 2.228 5.699 1.00 0.00 H new ATOM 0 HB3 TYR A 157 3.014 1.480 6.298 1.00 0.00 H new ATOM 0 HD1 TYR A 157 1.131 4.702 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 157 4.093 2.320 8.222 1.00 0.00 H new ATOM 0 HE1 TYR A 157 1.162 6.267 8.186 1.00 0.00 H new ATOM 0 HE2 TYR A 157 4.129 3.886 10.108 1.00 0.00 H new ATOM 0 HH TYR A 157 3.307 5.731 10.990 1.00 0.00 H new ATOM 272 N PRO A 158 3.144 0.736 3.534 1.00 0.00 N ATOM 273 CA PRO A 158 3.679 -0.460 2.904 1.00 0.00 C ATOM 274 C PRO A 158 4.010 -0.230 1.433 1.00 0.00 C ATOM 275 O PRO A 158 3.131 -0.244 0.575 1.00 0.00 O ATOM 276 CB PRO A 158 2.545 -1.467 3.069 1.00 0.00 C ATOM 277 CG PRO A 158 1.307 -0.641 3.002 1.00 0.00 C ATOM 278 CD PRO A 158 1.666 0.706 3.575 1.00 0.00 C ATOM 0 HA PRO A 158 4.618 -0.789 3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 158 2.564 -2.220 2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 158 2.619 -1.997 4.019 1.00 0.00 H new ATOM 0 HG2 PRO A 158 0.958 -0.546 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 158 0.500 -1.103 3.571 1.00 0.00 H new ATOM 0 HD2 PRO A 158 1.235 1.516 2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 158 1.294 0.818 4.593 1.00 0.00 H new ATOM 286 N ASN A 159 5.279 0.033 1.160 1.00 0.00 N ATOM 287 CA ASN A 159 5.748 0.216 -0.209 1.00 0.00 C ATOM 288 C ASN A 159 5.968 -1.150 -0.839 1.00 0.00 C ATOM 289 O ASN A 159 5.711 -1.361 -2.023 1.00 0.00 O ATOM 290 CB ASN A 159 7.047 1.035 -0.244 1.00 0.00 C ATOM 291 CG ASN A 159 6.876 2.483 0.205 1.00 0.00 C ATOM 292 OD1 ASN A 159 7.567 3.375 -0.285 1.00 0.00 O ATOM 293 ND2 ASN A 159 5.977 2.730 1.150 1.00 0.00 N ATOM 0 H ASN A 159 6.006 0.125 1.869 1.00 0.00 H new ATOM 0 HA ASN A 159 4.996 0.768 -0.773 1.00 0.00 H new ATOM 0 HB2 ASN A 159 7.787 0.552 0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 159 7.445 1.024 -1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 159 5.843 3.682 1.490 1.00 0.00 H new ATOM 0 HD22 ASN A 159 5.420 1.968 1.536 1.00 0.00 H new ATOM 300 N GLN A 160 6.454 -2.069 -0.019 1.00 0.00 N ATOM 301 CA GLN A 160 6.576 -3.471 -0.388 1.00 0.00 C ATOM 302 C GLN A 160 6.040 -4.305 0.767 1.00 0.00 C ATOM 303 O GLN A 160 4.977 -4.916 0.675 1.00 0.00 O ATOM 304 CB GLN A 160 8.033 -3.845 -0.698 1.00 0.00 C ATOM 305 CG GLN A 160 8.551 -3.284 -2.020 1.00 0.00 C ATOM 306 CD GLN A 160 9.479 -2.090 -1.865 1.00 0.00 C ATOM 307 OE1 GLN A 160 10.367 -1.875 -2.686 1.00 0.00 O ATOM 308 NE2 GLN A 160 9.271 -1.296 -0.830 1.00 0.00 N ATOM 0 H GLN A 160 6.777 -1.862 0.926 1.00 0.00 H new ATOM 0 HA GLN A 160 6.003 -3.664 -1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 160 8.669 -3.486 0.111 1.00 0.00 H new ATOM 0 HB3 GLN A 160 8.122 -4.931 -0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 160 9.078 -4.073 -2.556 1.00 0.00 H new ATOM 0 HG3 GLN A 160 7.701 -2.993 -2.637 1.00 0.00 H new ATOM 0 HE21 GLN A 160 8.524 -1.506 -0.168 1.00 0.00 H new ATOM 0 HE22 GLN A 160 9.858 -0.473 -0.693 1.00 0.00 H new ATOM 317 N VAL A 161 6.777 -4.289 1.867 1.00 0.00 N ATOM 318 CA VAL A 161 6.267 -4.758 3.147 1.00 0.00 C ATOM 319 C VAL A 161 6.170 -3.536 4.038 1.00 0.00 C ATOM 320 O VAL A 161 5.087 -3.056 4.349 1.00 0.00 O ATOM 321 CB VAL A 161 7.162 -5.848 3.784 1.00 0.00 C ATOM 322 CG1 VAL A 161 6.665 -7.232 3.393 1.00 0.00 C ATOM 323 CG2 VAL A 161 8.616 -5.677 3.356 1.00 0.00 C ATOM 0 H VAL A 161 7.740 -3.953 1.899 1.00 0.00 H new ATOM 0 HA VAL A 161 5.296 -5.234 3.012 1.00 0.00 H new ATOM 0 HB VAL A 161 7.107 -5.742 4.867 1.00 0.00 H new ATOM 0 HG11 VAL A 161 7.303 -7.990 3.848 1.00 0.00 H new ATOM 0 HG12 VAL A 161 5.641 -7.363 3.742 1.00 0.00 H new ATOM 0 HG13 VAL A 161 6.694 -7.336 2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 161 9.225 -6.455 3.817 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.688 -5.755 2.271 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.976 -4.699 3.674 1.00 0.00 H new ATOM 333 N TYR A 162 7.323 -3.022 4.409 1.00 0.00 N ATOM 334 CA TYR A 162 7.448 -1.619 4.718 1.00 0.00 C ATOM 335 C TYR A 162 8.067 -0.965 3.507 1.00 0.00 C ATOM 336 O TYR A 162 7.387 -0.322 2.717 1.00 0.00 O ATOM 337 CB TYR A 162 8.287 -1.378 5.968 1.00 0.00 C ATOM 338 CG TYR A 162 7.441 -1.235 7.202 1.00 0.00 C ATOM 339 CD1 TYR A 162 6.056 -1.255 7.108 1.00 0.00 C ATOM 340 CD2 TYR A 162 8.014 -1.065 8.451 1.00 0.00 C ATOM 341 CE1 TYR A 162 5.265 -1.113 8.221 1.00 0.00 C ATOM 342 CE2 TYR A 162 7.230 -0.920 9.574 1.00 0.00 C ATOM 343 CZ TYR A 162 5.854 -0.944 9.458 1.00 0.00 C ATOM 344 OH TYR A 162 5.067 -0.793 10.580 1.00 0.00 O ATOM 0 H TYR A 162 8.186 -3.557 4.503 1.00 0.00 H new ATOM 0 HA TYR A 162 6.470 -1.192 4.938 1.00 0.00 H new ATOM 0 HB2 TYR A 162 8.983 -2.206 6.101 1.00 0.00 H new ATOM 0 HB3 TYR A 162 8.885 -0.477 5.834 1.00 0.00 H new ATOM 0 HD1 TYR A 162 5.592 -1.385 6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 162 9.090 -1.046 8.546 1.00 0.00 H new ATOM 0 HE1 TYR A 162 4.189 -1.133 8.129 1.00 0.00 H new ATOM 0 HE2 TYR A 162 7.690 -0.788 10.542 1.00 0.00 H new ATOM 0 HH TYR A 162 5.639 -0.686 11.369 1.00 0.00 H new ATOM 354 N TYR A 163 9.357 -1.175 3.344 1.00 0.00 N ATOM 355 CA TYR A 163 10.009 -0.897 2.091 1.00 0.00 C ATOM 356 C TYR A 163 11.234 -1.798 1.899 1.00 0.00 C ATOM 357 O TYR A 163 11.189 -2.738 1.107 1.00 0.00 O ATOM 358 CB TYR A 163 10.313 0.595 1.997 1.00 0.00 C ATOM 359 CG TYR A 163 11.371 1.126 2.939 1.00 0.00 C ATOM 360 CD1 TYR A 163 11.101 1.301 4.290 1.00 0.00 C ATOM 361 CD2 TYR A 163 12.636 1.451 2.474 1.00 0.00 C ATOM 362 CE1 TYR A 163 12.066 1.782 5.150 1.00 0.00 C ATOM 363 CE2 TYR A 163 13.605 1.930 3.327 1.00 0.00 C ATOM 364 CZ TYR A 163 13.318 2.096 4.666 1.00 0.00 C ATOM 365 OH TYR A 163 14.284 2.570 5.523 1.00 0.00 O ATOM 0 H TYR A 163 9.973 -1.539 4.071 1.00 0.00 H new ATOM 0 HA TYR A 163 9.346 -1.137 1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 163 10.622 0.817 0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 163 9.389 1.144 2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 163 10.121 1.057 4.673 1.00 0.00 H new ATOM 0 HD2 TYR A 163 12.865 1.326 1.426 1.00 0.00 H new ATOM 0 HE1 TYR A 163 11.842 1.912 6.198 1.00 0.00 H new ATOM 0 HE2 TYR A 163 14.587 2.175 2.949 1.00 0.00 H new ATOM 0 HH TYR A 163 15.109 2.742 5.023 1.00 0.00 H new ATOM 375 N ARG A 164 12.299 -1.553 2.643 1.00 0.00 N ATOM 376 CA ARG A 164 13.462 -2.426 2.610 1.00 0.00 C ATOM 377 C ARG A 164 13.345 -3.507 3.689 1.00 0.00 C ATOM 378 O ARG A 164 13.477 -4.691 3.383 1.00 0.00 O ATOM 379 CB ARG A 164 14.762 -1.629 2.770 1.00 0.00 C ATOM 380 CG ARG A 164 16.027 -2.460 2.577 1.00 0.00 C ATOM 381 CD ARG A 164 16.256 -2.839 1.114 1.00 0.00 C ATOM 382 NE ARG A 164 15.204 -3.707 0.578 1.00 0.00 N ATOM 383 CZ ARG A 164 15.089 -4.032 -0.712 1.00 0.00 C ATOM 384 NH1 ARG A 164 16.021 -3.663 -1.585 1.00 0.00 N ATOM 385 NH2 ARG A 164 14.054 -4.756 -1.119 1.00 0.00 N ATOM 0 H ARG A 164 12.383 -0.758 3.277 1.00 0.00 H new ATOM 0 HA ARG A 164 13.495 -2.912 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 164 14.765 -0.810 2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 164 14.782 -1.181 3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 164 16.887 -1.899 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 164 15.958 -3.367 3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 164 16.312 -1.931 0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 164 17.218 -3.343 1.021 1.00 0.00 H new ATOM 0 HE ARG A 164 14.518 -4.086 1.230 1.00 0.00 H new ATOM 0 HH11 ARG A 164 16.831 -3.128 -1.271 1.00 0.00 H new ATOM 0 HH12 ARG A 164 15.926 -3.915 -2.569 1.00 0.00 H new ATOM 0 HH21 ARG A 164 13.350 -5.062 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG A 164 13.962 -5.006 -2.104 1.00 0.00 H new ATOM 399 N PRO A 165 13.069 -3.130 4.960 1.00 0.00 N ATOM 400 CA PRO A 165 12.857 -4.106 6.037 1.00 0.00 C ATOM 401 C PRO A 165 11.551 -4.870 5.864 1.00 0.00 C ATOM 402 O PRO A 165 10.562 -4.322 5.367 1.00 0.00 O ATOM 403 CB PRO A 165 12.786 -3.236 7.294 1.00 0.00 C ATOM 404 CG PRO A 165 12.294 -1.926 6.796 1.00 0.00 C ATOM 405 CD PRO A 165 12.962 -1.745 5.468 1.00 0.00 C ATOM 0 HA PRO A 165 13.642 -4.862 6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 165 12.110 -3.661 8.036 1.00 0.00 H new ATOM 0 HB3 PRO A 165 13.762 -3.141 7.770 1.00 0.00 H new ATOM 0 HG2 PRO A 165 11.209 -1.923 6.696 1.00 0.00 H new ATOM 0 HG3 PRO A 165 12.553 -1.120 7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 165 12.373 -1.115 4.802 1.00 0.00 H new ATOM 0 HD3 PRO A 165 13.940 -1.275 5.569 1.00 0.00 H new