USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 230 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: B 182 LYS NZ :NH3+ -162:sc= -0.038 (180deg=-0.485) USER MOD Set 1.2: B 186 THR OG1 : rot 81:sc= 0.0876 USER MOD Set 2.1: A 182 LYS NZ :NH3+ -160:sc= -0.0563 (180deg=-0.575) USER MOD Set 2.2: A 186 THR OG1 : rot 84:sc= 0.058 USER MOD Single : A 183 ASN :FLIP amide:sc= -3.09! C(o=-4.4!,f=-3.1!) USER MOD Single : A 185 MET CE :methyl -149:sc= -0.734 (180deg=-3.51!) USER MOD Single : A 188 THR OG1 : rot -61:sc= 0.251 USER MOD Single : A 192 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.25) USER MOD Single : B 183 ASN :FLIP amide:sc= -3.36! C(o=-4.6!,f=-3.4!) USER MOD Single : B 185 MET CE :methyl -150:sc= -1.56 (180deg=-4.06!) USER MOD Single : B 188 THR OG1 : rot -91:sc= 0.208! USER MOD Single : B 192 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.19) USER MOD Single : B 193 ASN : amide:sc= -3.27! C(o=-3.3!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.671 140.274 23.488 1.00 0.00 N ATOM 72 CA GLU A 180 114.073 139.213 24.403 1.00 0.00 C ATOM 73 C GLU A 180 112.891 138.302 24.719 1.00 0.00 C ATOM 74 O GLU A 180 113.027 137.077 24.736 1.00 0.00 O ATOM 75 CB GLU A 180 114.611 139.820 25.700 1.00 0.00 C ATOM 76 CG GLU A 180 115.960 140.488 25.431 1.00 0.00 C ATOM 77 CD GLU A 180 117.019 139.428 25.147 1.00 0.00 C ATOM 78 OE1 GLU A 180 116.765 138.271 25.440 1.00 0.00 O ATOM 79 OE2 GLU A 180 118.069 139.787 24.641 1.00 0.00 O ATOM 0 HA GLU A 180 114.855 138.623 23.925 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.904 140.550 26.093 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.722 139.045 26.458 1.00 0.00 H new ATOM 0 HG2 GLU A 180 115.876 141.167 24.582 1.00 0.00 H new ATOM 0 HG3 GLU A 180 116.256 141.088 26.291 1.00 0.00 H new ATOM 86 N VAL A 181 111.732 138.906 24.960 1.00 0.00 N ATOM 87 CA VAL A 181 110.532 138.137 25.271 1.00 0.00 C ATOM 88 C VAL A 181 110.186 137.201 24.115 1.00 0.00 C ATOM 89 O VAL A 181 109.890 136.024 24.326 1.00 0.00 O ATOM 90 CB VAL A 181 109.359 139.084 25.531 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.068 138.274 25.659 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.608 139.854 26.830 1.00 0.00 C ATOM 0 H VAL A 181 111.598 139.917 24.946 1.00 0.00 H new ATOM 0 HA VAL A 181 110.723 137.542 26.164 1.00 0.00 H new ATOM 0 HB VAL A 181 109.266 139.786 24.702 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.232 138.949 25.844 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.891 137.722 24.736 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.159 137.573 26.489 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.774 140.530 27.018 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.699 139.151 27.658 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.529 140.430 26.740 1.00 0.00 H new ATOM 102 N LYS A 182 110.224 137.731 22.898 1.00 0.00 N ATOM 103 CA LYS A 182 109.919 136.932 21.718 1.00 0.00 C ATOM 104 C LYS A 182 110.932 135.801 21.561 1.00 0.00 C ATOM 105 O LYS A 182 110.574 134.680 21.197 1.00 0.00 O ATOM 106 CB LYS A 182 109.939 137.814 20.468 1.00 0.00 C ATOM 107 CG LYS A 182 109.561 136.977 19.245 1.00 0.00 C ATOM 108 CD LYS A 182 109.510 137.876 18.008 1.00 0.00 C ATOM 109 CE LYS A 182 109.114 137.043 16.788 1.00 0.00 C ATOM 110 NZ LYS A 182 110.151 136.001 16.539 1.00 0.00 N ATOM 0 H LYS A 182 110.461 138.704 22.703 1.00 0.00 H new ATOM 0 HA LYS A 182 108.925 136.502 21.842 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.241 138.643 20.584 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.930 138.248 20.332 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.289 136.179 19.098 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.593 136.501 19.402 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.792 138.682 18.160 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.482 138.342 17.844 1.00 0.00 H new ATOM 0 HE2 LYS A 182 108.144 136.574 16.954 1.00 0.00 H new ATOM 0 HE3 LYS A 182 109.012 137.685 15.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 110.079 135.667 15.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 111.096 136.406 16.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.003 135.202 17.188 1.00 0.00 H new ATOM 124 N ASN A 183 112.196 136.104 21.839 1.00 0.00 N ATOM 125 CA ASN A 183 113.254 135.106 21.711 1.00 0.00 C ATOM 126 C ASN A 183 112.952 133.893 22.584 1.00 0.00 C ATOM 127 O ASN A 183 113.013 132.754 22.121 1.00 0.00 O ATOM 128 CB ASN A 183 114.595 135.714 22.130 1.00 0.00 C ATOM 129 CG ASN A 183 115.718 134.710 21.895 1.00 0.00 C ATOM 130 OD1 ASN A 183 116.437 134.299 22.903 1.00 0.00 O flip ATOM 131 ND2 ASN A 183 115.946 134.288 20.761 1.00 0.00 N flip ATOM 0 H ASN A 183 112.511 137.022 22.151 1.00 0.00 H new ATOM 0 HA ASN A 183 113.306 134.788 20.670 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.785 136.624 21.561 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.563 135.997 23.182 1.00 0.00 H new ATOM 0 HD21 ASN A 183 115.383 134.610 19.974 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.698 133.616 20.609 1.00 0.00 H new ATOM 138 N TRP A 184 112.621 134.143 23.847 1.00 0.00 N ATOM 139 CA TRP A 184 112.289 133.064 24.766 1.00 0.00 C ATOM 140 C TRP A 184 110.940 132.445 24.408 1.00 0.00 C ATOM 141 O TRP A 184 110.796 131.224 24.374 1.00 0.00 O ATOM 142 CB TRP A 184 112.238 133.596 26.201 1.00 0.00 C ATOM 143 CG TRP A 184 111.562 132.597 27.085 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.187 131.633 27.792 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.137 132.444 27.355 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.243 130.902 28.489 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.964 131.362 28.249 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.992 133.133 26.919 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.699 130.976 28.695 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.717 132.747 27.363 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.571 131.670 28.250 1.00 0.00 C ATOM 0 H TRP A 184 112.576 135.077 24.254 1.00 0.00 H new ATOM 0 HA TRP A 184 113.061 132.298 24.686 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.247 133.792 26.563 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.700 134.544 26.229 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.253 131.460 27.811 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.464 130.119 29.105 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.094 133.965 26.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.593 130.147 29.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.844 133.282 27.020 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.588 131.378 28.588 1.00 0.00 H new ATOM 162 N MET A 185 109.958 133.300 24.135 1.00 0.00 N ATOM 163 CA MET A 185 108.615 132.823 23.838 1.00 0.00 C ATOM 164 C MET A 185 108.641 131.822 22.689 1.00 0.00 C ATOM 165 O MET A 185 108.072 130.735 22.790 1.00 0.00 O ATOM 166 CB MET A 185 107.716 134.009 23.460 1.00 0.00 C ATOM 167 CG MET A 185 106.269 133.531 23.325 1.00 0.00 C ATOM 168 SD MET A 185 105.166 134.963 23.247 1.00 0.00 S ATOM 169 CE MET A 185 105.389 135.512 24.958 1.00 0.00 C ATOM 0 H MET A 185 110.066 134.314 24.114 1.00 0.00 H new ATOM 0 HA MET A 185 108.220 132.329 24.726 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.784 134.787 24.221 1.00 0.00 H new ATOM 0 HB3 MET A 185 108.053 134.450 22.522 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.158 132.923 22.427 1.00 0.00 H new ATOM 0 HG3 MET A 185 106.003 132.899 24.172 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.473 135.987 25.310 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.618 134.653 25.589 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.210 136.227 25.007 1.00 0.00 H new ATOM 179 N THR A 186 109.308 132.193 21.601 1.00 0.00 N ATOM 180 CA THR A 186 109.351 131.339 20.425 1.00 0.00 C ATOM 181 C THR A 186 110.288 130.159 20.635 1.00 0.00 C ATOM 182 O THR A 186 109.895 129.006 20.476 1.00 0.00 O ATOM 183 CB THR A 186 109.823 132.152 19.209 1.00 0.00 C ATOM 184 OG1 THR A 186 108.926 133.230 18.983 1.00 0.00 O ATOM 185 CG2 THR A 186 109.866 131.253 17.973 1.00 0.00 C ATOM 0 H THR A 186 109.820 133.070 21.511 1.00 0.00 H new ATOM 0 HA THR A 186 108.346 130.956 20.250 1.00 0.00 H new ATOM 0 HB THR A 186 110.821 132.545 19.402 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.164 133.981 19.566 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.201 131.833 17.113 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.558 130.429 18.147 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.870 130.856 17.777 1.00 0.00 H new ATOM 193 N GLU A 187 111.530 130.457 21.009 1.00 0.00 N ATOM 194 CA GLU A 187 112.533 129.415 21.157 1.00 0.00 C ATOM 195 C GLU A 187 112.046 128.311 22.084 1.00 0.00 C ATOM 196 O GLU A 187 112.011 127.139 21.706 1.00 0.00 O ATOM 197 CB GLU A 187 113.829 130.017 21.722 1.00 0.00 C ATOM 198 CG GLU A 187 114.507 130.874 20.651 1.00 0.00 C ATOM 199 CD GLU A 187 115.681 131.634 21.258 1.00 0.00 C ATOM 200 OE1 GLU A 187 115.681 131.820 22.464 1.00 0.00 O ATOM 201 OE2 GLU A 187 116.564 132.018 20.508 1.00 0.00 O ATOM 0 H GLU A 187 111.860 131.401 21.212 1.00 0.00 H new ATOM 0 HA GLU A 187 112.720 128.985 20.173 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.607 130.623 22.600 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.501 129.222 22.045 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.856 130.242 19.834 1.00 0.00 H new ATOM 0 HG3 GLU A 187 113.789 131.576 20.227 1.00 0.00 H new ATOM 208 N THR A 188 111.657 128.694 23.296 1.00 0.00 N ATOM 209 CA THR A 188 111.240 127.716 24.291 1.00 0.00 C ATOM 210 C THR A 188 109.966 127.007 23.860 1.00 0.00 C ATOM 211 O THR A 188 109.893 125.777 23.869 1.00 0.00 O ATOM 212 CB THR A 188 111.006 128.413 25.639 1.00 0.00 C ATOM 213 OG1 THR A 188 109.979 129.384 25.492 1.00 0.00 O ATOM 214 CG2 THR A 188 112.296 129.096 26.097 1.00 0.00 C ATOM 0 H THR A 188 111.622 129.664 23.609 1.00 0.00 H new ATOM 0 HA THR A 188 112.032 126.974 24.391 1.00 0.00 H new ATOM 0 HB THR A 188 110.708 127.675 26.384 1.00 0.00 H new ATOM 0 HG1 THR A 188 110.256 130.056 24.835 1.00 0.00 H new ATOM 0 HG21 THR A 188 112.126 129.590 27.054 1.00 0.00 H new ATOM 0 HG22 THR A 188 113.083 128.350 26.208 1.00 0.00 H new ATOM 0 HG23 THR A 188 112.599 129.836 25.356 1.00 0.00 H new ATOM 222 N LEU A 189 108.963 127.788 23.474 1.00 0.00 N ATOM 223 CA LEU A 189 107.674 127.226 23.083 1.00 0.00 C ATOM 224 C LEU A 189 107.796 126.469 21.766 1.00 0.00 C ATOM 225 O LEU A 189 107.138 125.449 21.562 1.00 0.00 O ATOM 226 CB LEU A 189 106.640 128.342 22.942 1.00 0.00 C ATOM 227 CG LEU A 189 106.518 129.097 24.268 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.500 130.231 24.115 1.00 0.00 C ATOM 229 CD2 LEU A 189 106.047 128.136 25.361 1.00 0.00 C ATOM 0 H LEU A 189 109.016 128.805 23.423 1.00 0.00 H new ATOM 0 HA LEU A 189 107.352 126.530 23.858 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.935 129.027 22.147 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.674 127.923 22.660 1.00 0.00 H new ATOM 0 HG LEU A 189 107.488 129.511 24.541 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.411 130.770 25.058 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.833 130.916 23.335 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.530 129.815 23.842 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.960 128.673 26.305 1.00 0.00 H new ATOM 0 HD22 LEU A 189 105.076 127.722 25.088 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.769 127.326 25.469 1.00 0.00 H new ATOM 241 N LEU A 190 108.644 126.976 20.876 1.00 0.00 N ATOM 242 CA LEU A 190 108.854 126.332 19.583 1.00 0.00 C ATOM 243 C LEU A 190 109.312 124.888 19.777 1.00 0.00 C ATOM 244 O LEU A 190 108.789 123.972 19.141 1.00 0.00 O ATOM 245 CB LEU A 190 109.906 127.100 18.783 1.00 0.00 C ATOM 246 CG LEU A 190 110.214 126.345 17.490 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.934 126.191 16.668 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.248 127.130 16.677 1.00 0.00 C ATOM 0 H LEU A 190 109.193 127.823 21.024 1.00 0.00 H new ATOM 0 HA LEU A 190 107.911 126.334 19.036 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.544 128.102 18.554 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.814 127.216 19.374 1.00 0.00 H new ATOM 0 HG LEU A 190 110.610 125.359 17.732 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.156 125.653 15.747 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.196 125.634 17.245 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.537 127.177 16.425 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.469 126.593 15.754 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.850 128.116 16.437 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.162 127.240 17.261 1.00 0.00 H new ATOM 260 N VAL A 191 110.290 124.695 20.654 1.00 0.00 N ATOM 261 CA VAL A 191 110.800 123.356 20.933 1.00 0.00 C ATOM 262 C VAL A 191 109.708 122.490 21.554 1.00 0.00 C ATOM 263 O VAL A 191 109.552 121.321 21.197 1.00 0.00 O ATOM 264 CB VAL A 191 111.992 123.439 21.886 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.387 122.031 22.335 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.173 124.094 21.167 1.00 0.00 C ATOM 0 H VAL A 191 110.743 125.441 21.181 1.00 0.00 H new ATOM 0 HA VAL A 191 111.119 122.904 19.994 1.00 0.00 H new ATOM 0 HB VAL A 191 111.719 124.034 22.757 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.237 122.091 23.015 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.546 121.563 22.846 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.660 121.435 21.464 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.024 124.154 21.845 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.445 123.498 20.296 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.893 125.098 20.847 1.00 0.00 H new ATOM 276 N GLN A 192 108.955 123.069 22.484 1.00 0.00 N ATOM 277 CA GLN A 192 107.884 122.337 23.150 1.00 0.00 C ATOM 278 C GLN A 192 106.856 121.853 22.133 1.00 0.00 C ATOM 279 O GLN A 192 106.365 120.726 22.219 1.00 0.00 O ATOM 280 CB GLN A 192 107.198 123.239 24.179 1.00 0.00 C ATOM 281 CG GLN A 192 106.192 122.418 24.987 1.00 0.00 C ATOM 282 CD GLN A 192 106.920 121.350 25.797 1.00 0.00 C ATOM 283 OE1 GLN A 192 107.793 121.669 26.604 1.00 0.00 O ATOM 284 NE2 GLN A 192 106.615 120.093 25.626 1.00 0.00 N ATOM 0 H GLN A 192 109.065 124.035 22.792 1.00 0.00 H new ATOM 0 HA GLN A 192 108.317 121.473 23.654 1.00 0.00 H new ATOM 0 HB2 GLN A 192 107.941 123.680 24.844 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.691 124.062 23.676 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.629 123.071 25.654 1.00 0.00 H new ATOM 0 HG3 GLN A 192 105.471 121.949 24.317 1.00 0.00 H new ATOM 0 HE21 GLN A 192 105.891 119.830 24.957 1.00 0.00 H new ATOM 0 HE22 GLN A 192 107.100 119.373 26.161 1.00 0.00 H new ATOM 378 N GLU B 180 111.395 141.945 32.761 1.00 0.00 N ATOM 379 CA GLU B 180 110.261 142.067 31.854 1.00 0.00 C ATOM 380 C GLU B 180 109.665 140.696 31.552 1.00 0.00 C ATOM 381 O GLU B 180 108.444 140.532 31.531 1.00 0.00 O ATOM 382 CB GLU B 180 110.707 142.729 30.548 1.00 0.00 C ATOM 383 CG GLU B 180 111.019 144.205 30.804 1.00 0.00 C ATOM 384 CD GLU B 180 109.729 144.969 31.084 1.00 0.00 C ATOM 385 OE1 GLU B 180 108.670 144.410 30.852 1.00 0.00 O ATOM 386 OE2 GLU B 180 109.820 146.102 31.529 1.00 0.00 O ATOM 0 HA GLU B 180 109.501 142.683 32.334 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.588 142.223 30.154 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.924 142.637 29.795 1.00 0.00 H new ATOM 0 HG2 GLU B 180 111.699 144.300 31.651 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.525 144.634 29.939 1.00 0.00 H new ATOM 393 N VAL B 181 110.533 139.716 31.326 1.00 0.00 N ATOM 394 CA VAL B 181 110.078 138.361 31.032 1.00 0.00 C ATOM 395 C VAL B 181 109.266 137.807 32.199 1.00 0.00 C ATOM 396 O VAL B 181 108.204 137.217 32.003 1.00 0.00 O ATOM 397 CB VAL B 181 111.281 137.455 30.768 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.811 136.003 30.651 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.959 137.876 29.462 1.00 0.00 C ATOM 0 H VAL B 181 111.546 139.832 31.340 1.00 0.00 H new ATOM 0 HA VAL B 181 109.445 138.391 30.145 1.00 0.00 H new ATOM 0 HB VAL B 181 111.989 137.543 31.592 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.669 135.357 30.463 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.326 135.701 31.580 1.00 0.00 H new ATOM 0 HG13 VAL B 181 110.103 135.915 29.827 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.817 137.231 29.273 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.250 137.787 28.639 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.294 138.910 29.543 1.00 0.00 H new ATOM 409 N LYS B 182 109.775 137.997 33.412 1.00 0.00 N ATOM 410 CA LYS B 182 109.086 137.517 34.605 1.00 0.00 C ATOM 411 C LYS B 182 107.740 138.216 34.762 1.00 0.00 C ATOM 412 O LYS B 182 106.746 137.594 35.140 1.00 0.00 O ATOM 413 CB LYS B 182 109.946 137.771 35.843 1.00 0.00 C ATOM 414 CG LYS B 182 109.230 137.227 37.081 1.00 0.00 C ATOM 415 CD LYS B 182 110.110 137.439 38.314 1.00 0.00 C ATOM 416 CE LYS B 182 109.404 136.876 39.549 1.00 0.00 C ATOM 417 NZ LYS B 182 108.140 137.629 39.785 1.00 0.00 N ATOM 0 H LYS B 182 110.656 138.477 33.595 1.00 0.00 H new ATOM 0 HA LYS B 182 108.915 136.446 34.498 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.917 137.289 35.730 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.132 138.839 35.957 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.273 137.733 37.213 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.015 136.166 36.953 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.072 136.946 38.176 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.313 138.501 38.451 1.00 0.00 H new ATOM 0 HE2 LYS B 182 109.188 135.817 39.406 1.00 0.00 H new ATOM 0 HE3 LYS B 182 110.054 136.954 40.420 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 107.819 137.471 40.761 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.308 138.645 39.636 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 107.410 137.298 39.122 1.00 0.00 H new ATOM 431 N ASN B 183 107.716 139.515 34.471 1.00 0.00 N ATOM 432 CA ASN B 183 106.485 140.287 34.596 1.00 0.00 C ATOM 433 C ASN B 183 105.381 139.678 33.737 1.00 0.00 C ATOM 434 O ASN B 183 104.272 139.444 34.215 1.00 0.00 O ATOM 435 CB ASN B 183 106.734 141.732 34.151 1.00 0.00 C ATOM 436 CG ASN B 183 105.483 142.572 34.383 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.908 143.163 33.371 1.00 0.00 O flip ATOM 438 ND2 ASN B 183 105.016 142.692 35.515 1.00 0.00 N flip ATOM 0 H ASN B 183 108.525 140.048 34.151 1.00 0.00 H new ATOM 0 HA ASN B 183 106.171 140.271 35.640 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.573 142.153 34.706 1.00 0.00 H new ATOM 0 HB3 ASN B 183 107.007 141.754 33.096 1.00 0.00 H new ATOM 0 HD21 ASN B 183 105.467 142.229 36.304 1.00 0.00 H new ATOM 0 HD22 ASN B 183 104.178 143.254 35.664 1.00 0.00 H new ATOM 445 N TRP B 184 105.694 139.417 32.473 1.00 0.00 N ATOM 446 CA TRP B 184 104.724 138.819 31.565 1.00 0.00 C ATOM 447 C TRP B 184 104.463 137.364 31.936 1.00 0.00 C ATOM 448 O TRP B 184 103.319 136.914 31.959 1.00 0.00 O ATOM 449 CB TRP B 184 105.239 138.896 30.125 1.00 0.00 C ATOM 450 CG TRP B 184 104.438 137.981 29.256 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.337 138.333 28.561 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.654 136.563 28.988 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.863 137.230 27.875 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.642 136.113 28.109 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.621 135.637 29.416 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.591 134.790 27.670 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.573 134.304 28.977 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.560 133.881 28.104 1.00 0.00 C ATOM 0 H TRP B 184 106.605 139.609 32.056 1.00 0.00 H new ATOM 0 HA TRP B 184 103.790 139.374 31.648 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.167 139.919 29.757 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.292 138.618 30.090 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.896 139.319 28.543 1.00 0.00 H new ATOM 0 HE1 TRP B 184 102.041 137.240 27.271 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.406 135.953 30.087 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.808 134.470 26.999 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.320 133.601 29.313 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.529 132.855 27.768 1.00 0.00 H new ATOM 469 N MET B 185 105.537 136.632 32.225 1.00 0.00 N ATOM 470 CA MET B 185 105.412 135.216 32.541 1.00 0.00 C ATOM 471 C MET B 185 104.450 135.004 33.703 1.00 0.00 C ATOM 472 O MET B 185 103.547 134.170 33.629 1.00 0.00 O ATOM 473 CB MET B 185 106.788 134.644 32.908 1.00 0.00 C ATOM 474 CG MET B 185 106.686 133.125 33.059 1.00 0.00 C ATOM 475 SD MET B 185 108.350 132.415 33.135 1.00 0.00 S ATOM 476 CE MET B 185 108.812 132.740 31.415 1.00 0.00 C ATOM 0 H MET B 185 106.491 136.993 32.246 1.00 0.00 H new ATOM 0 HA MET B 185 105.020 134.701 31.664 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.516 134.895 32.136 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.143 135.089 33.837 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.130 132.875 33.963 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.136 132.701 32.219 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.511 131.976 31.076 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.920 132.720 30.789 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.283 133.720 31.344 1.00 0.00 H new ATOM 486 N THR B 186 104.644 135.769 34.774 1.00 0.00 N ATOM 487 CA THR B 186 103.813 135.619 35.958 1.00 0.00 C ATOM 488 C THR B 186 102.437 136.235 35.744 1.00 0.00 C ATOM 489 O THR B 186 101.417 135.572 35.917 1.00 0.00 O ATOM 490 CB THR B 186 104.491 136.299 37.158 1.00 0.00 C ATOM 491 OG1 THR B 186 105.762 135.705 37.382 1.00 0.00 O ATOM 492 CG2 THR B 186 103.621 136.131 38.404 1.00 0.00 C ATOM 0 H THR B 186 105.362 136.490 34.844 1.00 0.00 H new ATOM 0 HA THR B 186 103.691 134.554 36.153 1.00 0.00 H new ATOM 0 HB THR B 186 104.617 137.361 36.948 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.416 136.089 36.762 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.104 136.614 39.253 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.647 136.589 38.232 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.491 135.070 38.616 1.00 0.00 H new ATOM 500 N GLU B 187 102.418 137.506 35.350 1.00 0.00 N ATOM 501 CA GLU B 187 101.161 138.219 35.199 1.00 0.00 C ATOM 502 C GLU B 187 100.205 137.460 34.290 1.00 0.00 C ATOM 503 O GLU B 187 99.076 137.152 34.678 1.00 0.00 O ATOM 504 CB GLU B 187 101.422 139.613 34.608 1.00 0.00 C ATOM 505 CG GLU B 187 102.088 140.501 35.661 1.00 0.00 C ATOM 506 CD GLU B 187 102.514 141.824 35.034 1.00 0.00 C ATOM 507 OE1 GLU B 187 102.680 141.858 33.826 1.00 0.00 O ATOM 508 OE2 GLU B 187 102.666 142.784 35.771 1.00 0.00 O ATOM 0 H GLU B 187 103.250 138.054 35.133 1.00 0.00 H new ATOM 0 HA GLU B 187 100.704 138.311 36.184 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.061 139.532 33.729 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.484 140.061 34.280 1.00 0.00 H new ATOM 0 HG2 GLU B 187 101.397 140.685 36.483 1.00 0.00 H new ATOM 0 HG3 GLU B 187 102.956 139.992 36.081 1.00 0.00 H new ATOM 515 N THR B 188 100.668 137.146 33.085 1.00 0.00 N ATOM 516 CA THR B 188 99.818 136.483 32.107 1.00 0.00 C ATOM 517 C THR B 188 99.451 135.080 32.564 1.00 0.00 C ATOM 518 O THR B 188 98.278 134.703 32.574 1.00 0.00 O ATOM 519 CB THR B 188 100.541 136.408 30.754 1.00 0.00 C ATOM 520 OG1 THR B 188 101.749 135.677 30.910 1.00 0.00 O ATOM 521 CG2 THR B 188 100.856 137.821 30.259 1.00 0.00 C ATOM 0 H THR B 188 101.617 137.338 32.766 1.00 0.00 H new ATOM 0 HA THR B 188 98.902 137.064 32.004 1.00 0.00 H new ATOM 0 HB THR B 188 99.902 135.908 30.026 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.479 136.294 31.125 1.00 0.00 H new ATOM 0 HG21 THR B 188 101.369 137.764 29.299 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.928 138.381 30.142 1.00 0.00 H new ATOM 0 HG23 THR B 188 101.496 138.326 30.983 1.00 0.00 H new ATOM 529 N LEU B 189 100.462 134.308 32.951 1.00 0.00 N ATOM 530 CA LEU B 189 100.241 132.925 33.361 1.00 0.00 C ATOM 531 C LEU B 189 99.488 132.872 34.683 1.00 0.00 C ATOM 532 O LEU B 189 98.690 131.963 34.920 1.00 0.00 O ATOM 533 CB LEU B 189 101.582 132.204 33.502 1.00 0.00 C ATOM 534 CG LEU B 189 102.336 132.260 32.170 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.683 131.547 32.319 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.510 131.564 31.087 1.00 0.00 C ATOM 0 H LEU B 189 101.435 134.613 32.989 1.00 0.00 H new ATOM 0 HA LEU B 189 99.641 132.429 32.598 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.176 132.670 34.288 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.420 131.167 33.797 1.00 0.00 H new ATOM 0 HG LEU B 189 102.502 133.300 31.889 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.222 131.585 31.372 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.272 132.040 33.092 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.515 130.507 32.599 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.046 131.604 30.139 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.345 130.524 31.367 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.549 132.068 30.982 1.00 0.00 H new ATOM 548 N LEU B 190 99.747 133.851 35.546 1.00 0.00 N ATOM 549 CA LEU B 190 99.076 133.912 36.840 1.00 0.00 C ATOM 550 C LEU B 190 97.564 133.991 36.654 1.00 0.00 C ATOM 551 O LEU B 190 96.811 133.265 37.306 1.00 0.00 O ATOM 552 CB LEU B 190 99.562 135.134 37.621 1.00 0.00 C ATOM 553 CG LEU B 190 98.761 135.262 38.918 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.925 133.989 39.748 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.278 136.461 39.718 1.00 0.00 C ATOM 0 H LEU B 190 100.411 134.606 35.375 1.00 0.00 H new ATOM 0 HA LEU B 190 99.315 133.007 37.398 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.624 135.037 37.845 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.445 136.034 37.018 1.00 0.00 H new ATOM 0 HG LEU B 190 97.707 135.407 38.681 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.354 134.081 40.672 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.559 133.134 39.179 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.979 133.843 39.986 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.709 136.554 40.643 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.332 136.314 39.954 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.162 137.370 39.127 1.00 0.00 H new ATOM 567 N VAL B 191 97.127 134.878 35.767 1.00 0.00 N ATOM 568 CA VAL B 191 95.701 135.038 35.500 1.00 0.00 C ATOM 569 C VAL B 191 95.124 133.762 34.894 1.00 0.00 C ATOM 570 O VAL B 191 94.023 133.338 35.247 1.00 0.00 O ATOM 571 CB VAL B 191 95.477 136.208 34.543 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.009 136.243 34.112 1.00 0.00 C ATOM 573 CG2 VAL B 191 95.831 137.518 35.250 1.00 0.00 C ATOM 0 H VAL B 191 97.733 135.493 35.224 1.00 0.00 H new ATOM 0 HA VAL B 191 95.193 135.240 36.443 1.00 0.00 H new ATOM 0 HB VAL B 191 96.110 136.085 33.664 1.00 0.00 H new ATOM 0 HG11 VAL B 191 93.850 137.078 33.429 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.755 135.310 33.609 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.375 136.366 34.990 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.672 138.354 34.569 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.197 137.640 36.128 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.877 137.495 35.557 1.00 0.00 H new ATOM 583 N GLN B 192 95.873 133.157 33.977 1.00 0.00 N ATOM 584 CA GLN B 192 95.426 131.930 33.328 1.00 0.00 C ATOM 585 C GLN B 192 95.233 130.822 34.358 1.00 0.00 C ATOM 586 O GLN B 192 94.279 130.045 34.278 1.00 0.00 O ATOM 587 CB GLN B 192 96.454 131.487 32.286 1.00 0.00 C ATOM 588 CG GLN B 192 95.897 130.305 31.489 1.00 0.00 C ATOM 589 CD GLN B 192 94.664 130.740 30.704 1.00 0.00 C ATOM 590 OE1 GLN B 192 94.735 131.666 29.897 1.00 0.00 O ATOM 591 NE2 GLN B 192 93.528 130.124 30.896 1.00 0.00 N ATOM 0 H GLN B 192 96.785 133.493 33.669 1.00 0.00 H new ATOM 0 HA GLN B 192 94.473 132.126 32.837 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.687 132.314 31.615 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.385 131.202 32.776 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.657 129.925 30.807 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.639 129.489 32.165 1.00 0.00 H new ATOM 0 HE21 GLN B 192 93.471 129.356 31.565 1.00 0.00 H new ATOM 0 HE22 GLN B 192 92.698 130.411 30.376 1.00 0.00 H new ATOM 600 N ASN B 193 96.145 130.751 35.324 1.00 0.00 N ATOM 601 CA ASN B 193 96.064 129.732 36.364 1.00 0.00 C ATOM 602 C ASN B 193 95.793 130.374 37.721 1.00 0.00 C ATOM 603 O ASN B 193 94.666 130.784 37.946 1.00 0.00 O ATOM 604 CB ASN B 193 97.371 128.940 36.424 1.00 0.00 C ATOM 605 CG ASN B 193 98.525 129.867 36.789 1.00 0.00 C ATOM 606 OD1 ASN B 193 98.308 130.938 37.355 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.748 129.516 36.499 1.00 0.00 N ATOM 0 H ASN B 193 96.942 131.382 35.408 1.00 0.00 H new ATOM 0 HA ASN B 193 95.243 129.057 36.122 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.288 128.141 37.161 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.564 128.467 35.461 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.526 130.130 36.741 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.926 128.628 36.030 1.00 0.00 H new