USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0.0206 X(o=0.041,f=0.02) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.0205 USER MOD Single : A 5 THR OG1 : rot -100:sc= 1.19 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.174 F(o=-2.8,f=-0.17) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 147:sc= 0.852 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -160:sc= -0.0695 (180deg=-0.468) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -170:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.394 K(o=0.39,f=-5.6!) USER MOD Single : A 47 TYR OH : rot 27:sc= 1.85 USER MOD Single : A 52 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.524 0.929 -1.424 1.00 0.00 N ATOM 65 CA THR A 5 8.593 -0.157 -1.674 1.00 0.00 C ATOM 66 C THR A 5 9.132 -1.168 -2.683 1.00 0.00 C ATOM 67 O THR A 5 10.231 -1.026 -3.219 1.00 0.00 O ATOM 68 CB THR A 5 7.290 0.419 -2.220 1.00 0.00 C ATOM 69 OG1 THR A 5 7.560 1.501 -3.096 1.00 0.00 O ATOM 70 CG2 THR A 5 6.337 0.910 -1.156 1.00 0.00 C ATOM 0 HA THR A 5 8.436 -0.675 -0.728 1.00 0.00 H new ATOM 0 HB THR A 5 6.808 -0.410 -2.739 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.428 2.348 -2.621 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.437 1.304 -1.628 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.070 0.084 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.816 1.698 -0.574 1.00 0.00 H new ATOM 78 N VAL A 6 8.291 -2.154 -2.954 1.00 0.00 N ATOM 79 CA VAL A 6 8.553 -3.206 -3.925 1.00 0.00 C ATOM 80 C VAL A 6 7.360 -3.241 -4.846 1.00 0.00 C ATOM 81 O VAL A 6 6.523 -2.349 -4.771 1.00 0.00 O ATOM 82 CB VAL A 6 8.698 -4.601 -3.271 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.925 -5.326 -3.791 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.737 -4.501 -1.757 1.00 0.00 C ATOM 0 H VAL A 6 7.385 -2.247 -2.494 1.00 0.00 H new ATOM 0 HA VAL A 6 9.491 -2.990 -4.437 1.00 0.00 H new ATOM 0 HB VAL A 6 7.818 -5.182 -3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.000 -6.303 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.841 -5.455 -4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.817 -4.741 -3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.839 -5.498 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.586 -3.887 -1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.814 -4.045 -1.399 1.00 0.00 H new ATOM 94 N GLY A 7 7.267 -4.279 -5.663 1.00 0.00 N ATOM 95 CA GLY A 7 6.126 -4.448 -6.564 1.00 0.00 C ATOM 96 C GLY A 7 5.597 -3.136 -7.126 1.00 0.00 C ATOM 97 O GLY A 7 6.373 -2.287 -7.574 1.00 0.00 O ATOM 0 H GLY A 7 7.966 -5.020 -5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.418 -5.096 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.323 -4.955 -6.029 1.00 0.00 H new ATOM 101 N GLY A 8 4.271 -2.970 -7.037 1.00 0.00 N ATOM 102 CA GLY A 8 3.596 -1.751 -7.473 1.00 0.00 C ATOM 103 C GLY A 8 4.123 -1.154 -8.759 1.00 0.00 C ATOM 104 O GLY A 8 4.545 -1.865 -9.670 1.00 0.00 O ATOM 0 H GLY A 8 3.641 -3.678 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.535 -1.966 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.679 -1.005 -6.683 1.00 0.00 H new ATOM 108 N ASN A 9 4.115 0.170 -8.808 1.00 0.00 N ATOM 109 CA ASN A 9 4.624 0.908 -9.957 1.00 0.00 C ATOM 110 C ASN A 9 5.398 2.116 -9.452 1.00 0.00 C ATOM 111 O ASN A 9 6.148 2.744 -10.192 1.00 0.00 O ATOM 112 CB ASN A 9 3.520 1.341 -10.946 1.00 0.00 C ATOM 113 CG ASN A 9 2.195 1.712 -10.313 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.237 2.158 -9.085 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.145 1.637 -10.951 1.00 0.00 N flip ATOM 0 H ASN A 9 3.758 0.761 -8.057 1.00 0.00 H new ATOM 0 HA ASN A 9 5.276 0.241 -10.521 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.882 2.195 -11.519 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.351 0.530 -11.655 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.154 1.283 -11.908 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.266 1.929 -10.523 1.00 0.00 H new ATOM 147 N ALA A 13 8.874 4.970 -3.915 1.00 0.00 N ATOM 148 CA ALA A 13 8.062 5.846 -3.084 1.00 0.00 C ATOM 149 C ALA A 13 7.632 5.122 -1.821 1.00 0.00 C ATOM 150 O ALA A 13 7.398 3.914 -1.840 1.00 0.00 O ATOM 151 CB ALA A 13 6.852 6.342 -3.859 1.00 0.00 C ATOM 0 HA ALA A 13 8.661 6.711 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.255 6.996 -3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.184 6.895 -4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.247 5.491 -4.173 1.00 0.00 H new ATOM 157 N PRO A 14 7.524 5.845 -0.704 1.00 0.00 N ATOM 158 CA PRO A 14 7.123 5.256 0.561 1.00 0.00 C ATOM 159 C PRO A 14 5.607 5.113 0.656 1.00 0.00 C ATOM 160 O PRO A 14 4.864 5.858 0.011 1.00 0.00 O ATOM 161 CB PRO A 14 7.640 6.259 1.591 1.00 0.00 C ATOM 162 CG PRO A 14 7.656 7.577 0.887 1.00 0.00 C ATOM 163 CD PRO A 14 7.784 7.293 -0.589 1.00 0.00 C ATOM 0 HA PRO A 14 7.517 4.249 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.994 6.290 2.468 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.637 5.987 1.939 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.743 8.135 1.094 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.488 8.189 1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.067 7.873 -1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.777 7.550 -0.959 1.00 0.00 H new ATOM 171 N CYS A 15 5.148 4.166 1.457 1.00 0.00 N ATOM 172 CA CYS A 15 3.716 3.951 1.621 1.00 0.00 C ATOM 173 C CYS A 15 3.115 5.061 2.480 1.00 0.00 C ATOM 174 O CYS A 15 3.640 5.367 3.551 1.00 0.00 O ATOM 175 CB CYS A 15 3.442 2.607 2.297 1.00 0.00 C ATOM 176 SG CYS A 15 4.682 1.312 1.953 1.00 0.00 S ATOM 0 H CYS A 15 5.739 3.537 2.001 1.00 0.00 H new ATOM 0 HA CYS A 15 3.261 3.956 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.388 2.762 3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.464 2.248 1.978 1.00 0.00 H new ATOM 181 N VAL A 16 2.017 5.648 2.022 1.00 0.00 N ATOM 182 CA VAL A 16 1.357 6.708 2.774 1.00 0.00 C ATOM 183 C VAL A 16 0.380 6.100 3.775 1.00 0.00 C ATOM 184 O VAL A 16 -0.650 5.548 3.388 1.00 0.00 O ATOM 185 CB VAL A 16 0.613 7.691 1.834 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.154 8.744 2.616 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.595 8.366 0.899 1.00 0.00 C ATOM 0 H VAL A 16 1.566 5.410 1.138 1.00 0.00 H new ATOM 0 HA VAL A 16 2.122 7.272 3.308 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.104 7.110 1.254 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.662 9.414 1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.890 8.258 3.256 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.539 9.317 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.060 9.054 0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.331 8.919 1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.101 7.612 0.297 1.00 0.00 H new ATOM 197 N PHE A 17 0.712 6.184 5.056 1.00 0.00 N ATOM 198 CA PHE A 17 -0.139 5.630 6.090 1.00 0.00 C ATOM 199 C PHE A 17 -0.671 6.710 7.018 1.00 0.00 C ATOM 200 O PHE A 17 0.058 7.620 7.406 1.00 0.00 O ATOM 201 CB PHE A 17 0.624 4.606 6.919 1.00 0.00 C ATOM 202 CG PHE A 17 0.916 3.328 6.203 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.101 2.576 5.644 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.211 2.874 6.106 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.180 1.390 4.994 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.504 1.691 5.461 1.00 0.00 C ATOM 207 CZ PHE A 17 1.487 0.942 4.899 1.00 0.00 C ATOM 0 H PHE A 17 1.563 6.630 5.399 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.980 5.152 5.587 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.565 5.049 7.245 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.049 4.382 7.817 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.123 2.919 5.716 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.011 3.454 6.542 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.621 0.811 4.559 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.527 1.350 5.395 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.710 0.016 4.390 1.00 0.00 H new ATOM 217 N PRO A 18 -1.949 6.607 7.404 1.00 0.00 N ATOM 218 CA PRO A 18 -2.836 5.541 6.958 1.00 0.00 C ATOM 219 C PRO A 18 -3.499 5.894 5.635 1.00 0.00 C ATOM 220 O PRO A 18 -3.999 7.007 5.473 1.00 0.00 O ATOM 221 CB PRO A 18 -3.896 5.469 8.067 1.00 0.00 C ATOM 222 CG PRO A 18 -3.625 6.624 8.993 1.00 0.00 C ATOM 223 CD PRO A 18 -2.647 7.531 8.294 1.00 0.00 C ATOM 0 HA PRO A 18 -2.307 4.602 6.796 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.900 5.535 7.648 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.835 4.521 8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.547 7.157 9.224 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.215 6.271 9.939 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.151 8.325 7.742 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.966 8.013 8.995 1.00 0.00 H new ATOM 231 N PHE A 19 -3.537 4.961 4.693 1.00 0.00 N ATOM 232 CA PHE A 19 -4.185 5.248 3.424 1.00 0.00 C ATOM 233 C PHE A 19 -5.596 4.715 3.449 1.00 0.00 C ATOM 234 O PHE A 19 -6.110 4.346 4.502 1.00 0.00 O ATOM 235 CB PHE A 19 -3.414 4.699 2.205 1.00 0.00 C ATOM 236 CG PHE A 19 -3.264 3.204 2.128 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.270 2.553 2.835 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.097 2.455 1.313 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.112 1.181 2.733 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.947 1.086 1.211 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.951 0.449 1.920 1.00 0.00 C ATOM 0 H PHE A 19 -3.139 4.026 4.779 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.197 6.331 3.305 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.918 5.039 1.300 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.419 5.143 2.202 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.610 3.121 3.474 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.875 2.949 0.749 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.332 0.684 3.290 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.609 0.515 0.577 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.828 -0.621 1.839 1.00 0.00 H new ATOM 251 N THR A 20 -6.242 4.686 2.311 1.00 0.00 N ATOM 252 CA THR A 20 -7.595 4.198 2.254 1.00 0.00 C ATOM 253 C THR A 20 -7.849 3.453 0.961 1.00 0.00 C ATOM 254 O THR A 20 -7.683 3.999 -0.131 1.00 0.00 O ATOM 255 CB THR A 20 -8.579 5.358 2.426 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.426 5.950 3.705 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.032 4.958 2.279 1.00 0.00 C ATOM 0 H THR A 20 -5.856 4.992 1.418 1.00 0.00 H new ATOM 0 HA THR A 20 -7.746 3.494 3.072 1.00 0.00 H new ATOM 0 HB THR A 20 -8.338 6.057 1.625 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.060 6.691 3.800 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.666 5.834 2.414 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.196 4.541 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.281 4.210 3.032 1.00 0.00 H new ATOM 265 N PHE A 21 -8.266 2.209 1.108 1.00 0.00 N ATOM 266 CA PHE A 21 -8.584 1.360 -0.020 1.00 0.00 C ATOM 267 C PHE A 21 -10.002 0.852 0.170 1.00 0.00 C ATOM 268 O PHE A 21 -10.386 0.535 1.290 1.00 0.00 O ATOM 269 CB PHE A 21 -7.617 0.180 -0.105 1.00 0.00 C ATOM 270 CG PHE A 21 -7.531 -0.450 -1.466 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.084 0.153 -2.587 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.911 -1.669 -1.621 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.008 -0.459 -3.824 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.830 -2.281 -2.851 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.383 -1.679 -3.957 1.00 0.00 C ATOM 0 H PHE A 21 -8.393 1.760 2.015 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.495 1.928 -0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.623 0.517 0.190 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.923 -0.579 0.615 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.578 1.109 -2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.479 -2.156 -0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.440 0.021 -4.689 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.332 -3.234 -2.948 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.328 -2.159 -4.923 1.00 0.00 H new ATOM 285 N LEU A 22 -10.745 0.738 -0.925 1.00 0.00 N ATOM 286 CA LEU A 22 -12.104 0.248 -0.951 1.00 0.00 C ATOM 287 C LEU A 22 -12.966 0.761 0.218 1.00 0.00 C ATOM 288 O LEU A 22 -13.931 0.105 0.621 1.00 0.00 O ATOM 289 CB LEU A 22 -12.009 -1.253 -0.985 1.00 0.00 C ATOM 290 CG LEU A 22 -11.245 -1.837 -2.182 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.090 -0.848 -3.325 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.935 -2.413 -1.718 1.00 0.00 C ATOM 0 H LEU A 22 -10.398 0.996 -1.849 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.622 0.628 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.526 -1.591 -0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.018 -1.664 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.840 -2.648 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.542 -1.318 -4.141 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.075 -0.542 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.542 0.027 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.397 -2.826 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.336 -1.628 -1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.122 -3.202 -0.990 1.00 0.00 H new ATOM 304 N GLY A 23 -12.631 1.945 0.736 1.00 0.00 N ATOM 305 CA GLY A 23 -13.392 2.533 1.825 1.00 0.00 C ATOM 306 C GLY A 23 -12.796 2.318 3.211 1.00 0.00 C ATOM 307 O GLY A 23 -13.299 2.878 4.182 1.00 0.00 O ATOM 0 H GLY A 23 -11.842 2.507 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.485 3.604 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.400 2.119 1.810 1.00 0.00 H new ATOM 311 N ASN A 24 -11.740 1.512 3.332 1.00 0.00 N ATOM 312 CA ASN A 24 -11.136 1.255 4.635 1.00 0.00 C ATOM 313 C ASN A 24 -9.816 1.991 4.804 1.00 0.00 C ATOM 314 O ASN A 24 -9.092 2.199 3.838 1.00 0.00 O ATOM 315 CB ASN A 24 -10.877 -0.240 4.790 1.00 0.00 C ATOM 316 CG ASN A 24 -12.110 -1.081 4.557 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.102 -0.975 5.283 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.054 -1.925 3.537 1.00 0.00 N ATOM 0 H ASN A 24 -11.291 1.032 2.552 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.832 1.612 5.394 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.100 -0.543 4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.495 -0.435 5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.853 -2.522 3.325 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.212 -1.978 2.964 1.00 0.00 H new ATOM 325 N LYS A 25 -9.492 2.364 6.037 1.00 0.00 N ATOM 326 CA LYS A 25 -8.255 3.033 6.325 1.00 0.00 C ATOM 327 C LYS A 25 -7.174 1.997 6.606 1.00 0.00 C ATOM 328 O LYS A 25 -7.305 1.205 7.541 1.00 0.00 O ATOM 329 CB LYS A 25 -8.464 3.903 7.547 1.00 0.00 C ATOM 330 CG LYS A 25 -9.475 5.021 7.351 1.00 0.00 C ATOM 331 CD LYS A 25 -9.720 5.747 8.657 1.00 0.00 C ATOM 332 CE LYS A 25 -10.395 7.095 8.443 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.784 6.963 7.928 1.00 0.00 N ATOM 0 H LYS A 25 -10.084 2.207 6.852 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.944 3.645 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.791 3.274 8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.508 4.340 7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.110 5.722 6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.412 4.611 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.342 5.129 9.304 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.771 5.895 9.173 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.411 7.643 9.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.806 7.685 7.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.198 7.908 7.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.770 6.464 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.357 6.424 8.608 1.00 0.00 H new ATOM 347 N TYR A 26 -6.119 1.982 5.805 1.00 0.00 N ATOM 348 CA TYR A 26 -5.063 1.016 5.998 1.00 0.00 C ATOM 349 C TYR A 26 -3.854 1.669 6.623 1.00 0.00 C ATOM 350 O TYR A 26 -3.192 2.513 6.022 1.00 0.00 O ATOM 351 CB TYR A 26 -4.701 0.343 4.681 1.00 0.00 C ATOM 352 CG TYR A 26 -5.849 -0.414 4.057 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.907 0.253 3.468 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.882 -1.798 4.073 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.962 -0.434 2.913 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.934 -2.495 3.516 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.972 -1.811 2.936 1.00 0.00 C ATOM 358 OH TYR A 26 -9.027 -2.500 2.380 1.00 0.00 O ATOM 0 H TYR A 26 -5.977 2.623 5.025 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.422 0.246 6.681 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.351 1.100 3.979 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.871 -0.344 4.849 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.905 1.333 3.443 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.069 -2.342 4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.781 0.106 2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.940 -3.575 3.536 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.877 -3.463 2.480 1.00 0.00 H new ATOM 368 N GLU A 27 -3.596 1.271 7.845 1.00 0.00 N ATOM 369 CA GLU A 27 -2.491 1.793 8.619 1.00 0.00 C ATOM 370 C GLU A 27 -1.253 0.928 8.430 1.00 0.00 C ATOM 371 O GLU A 27 -0.130 1.351 8.703 1.00 0.00 O ATOM 372 CB GLU A 27 -2.904 1.851 10.085 1.00 0.00 C ATOM 373 CG GLU A 27 -4.144 2.700 10.338 1.00 0.00 C ATOM 374 CD GLU A 27 -4.537 2.747 11.795 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.721 3.214 12.616 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.661 2.315 12.121 1.00 0.00 O ATOM 0 H GLU A 27 -4.150 0.570 8.336 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.241 2.798 8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.089 0.838 10.442 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.076 2.249 10.671 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.962 3.714 9.983 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.975 2.303 9.755 1.00 0.00 H new ATOM 383 N SER A 28 -1.476 -0.274 7.942 1.00 0.00 N ATOM 384 CA SER A 28 -0.417 -1.209 7.673 1.00 0.00 C ATOM 385 C SER A 28 -0.593 -1.731 6.256 1.00 0.00 C ATOM 386 O SER A 28 -1.482 -1.267 5.536 1.00 0.00 O ATOM 387 CB SER A 28 -0.478 -2.343 8.692 1.00 0.00 C ATOM 388 OG SER A 28 -1.813 -2.784 8.883 1.00 0.00 O ATOM 0 H SER A 28 -2.407 -0.627 7.721 1.00 0.00 H new ATOM 0 HA SER A 28 0.559 -0.731 7.757 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.139 -3.175 8.352 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.063 -2.006 9.642 1.00 0.00 H new ATOM 0 HG SER A 28 -1.826 -3.512 9.539 1.00 0.00 H new ATOM 394 N CYS A 29 0.235 -2.676 5.840 1.00 0.00 N ATOM 395 CA CYS A 29 0.119 -3.221 4.499 1.00 0.00 C ATOM 396 C CYS A 29 -1.194 -3.977 4.339 1.00 0.00 C ATOM 397 O CYS A 29 -1.860 -4.322 5.315 1.00 0.00 O ATOM 398 CB CYS A 29 1.284 -4.141 4.169 1.00 0.00 C ATOM 399 SG CYS A 29 2.917 -3.332 4.219 1.00 0.00 S ATOM 0 H CYS A 29 0.985 -3.077 6.404 1.00 0.00 H new ATOM 0 HA CYS A 29 0.137 -2.382 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.283 -4.975 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.130 -4.561 3.175 1.00 0.00 H new ATOM 404 N THR A 30 -1.552 -4.229 3.102 1.00 0.00 N ATOM 405 CA THR A 30 -2.782 -4.933 2.784 1.00 0.00 C ATOM 406 C THR A 30 -2.557 -5.855 1.602 1.00 0.00 C ATOM 407 O THR A 30 -1.570 -5.735 0.887 1.00 0.00 O ATOM 408 CB THR A 30 -3.903 -3.935 2.420 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.117 -4.615 2.164 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.587 -3.115 1.185 1.00 0.00 C ATOM 0 H THR A 30 -1.004 -3.955 2.287 1.00 0.00 H new ATOM 0 HA THR A 30 -3.079 -5.508 3.661 1.00 0.00 H new ATOM 0 HB THR A 30 -3.989 -3.272 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.870 -4.060 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.412 -2.433 0.980 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.675 -2.542 1.352 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.446 -3.780 0.333 1.00 0.00 H new ATOM 418 N SER A 31 -3.508 -6.729 1.370 1.00 0.00 N ATOM 419 CA SER A 31 -3.461 -7.625 0.237 1.00 0.00 C ATOM 420 C SER A 31 -4.716 -7.382 -0.590 1.00 0.00 C ATOM 421 O SER A 31 -5.129 -8.208 -1.408 1.00 0.00 O ATOM 422 CB SER A 31 -3.349 -9.074 0.710 1.00 0.00 C ATOM 423 OG SER A 31 -4.356 -9.379 1.663 1.00 0.00 O ATOM 0 H SER A 31 -4.334 -6.839 1.959 1.00 0.00 H new ATOM 0 HA SER A 31 -2.582 -7.436 -0.380 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.436 -9.746 -0.144 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.366 -9.242 1.149 1.00 0.00 H new ATOM 0 HG SER A 31 -4.264 -10.312 1.949 1.00 0.00 H new ATOM 429 N ALA A 32 -5.316 -6.215 -0.339 1.00 0.00 N ATOM 430 CA ALA A 32 -6.533 -5.780 -1.006 1.00 0.00 C ATOM 431 C ALA A 32 -6.316 -5.575 -2.488 1.00 0.00 C ATOM 432 O ALA A 32 -5.292 -5.039 -2.910 1.00 0.00 O ATOM 433 CB ALA A 32 -7.036 -4.484 -0.368 1.00 0.00 C ATOM 0 H ALA A 32 -4.962 -5.543 0.341 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.280 -6.564 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.948 -4.161 -0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.245 -4.655 0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.274 -3.711 -0.466 1.00 0.00 H new ATOM 439 N GLY A 33 -7.291 -5.999 -3.270 1.00 0.00 N ATOM 440 CA GLY A 33 -7.209 -5.851 -4.705 1.00 0.00 C ATOM 441 C GLY A 33 -6.273 -6.848 -5.352 1.00 0.00 C ATOM 442 O GLY A 33 -6.164 -6.884 -6.577 1.00 0.00 O ATOM 0 H GLY A 33 -8.144 -6.446 -2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.205 -5.965 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.874 -4.841 -4.942 1.00 0.00 H new ATOM 446 N ARG A 34 -5.588 -7.658 -4.547 1.00 0.00 N ATOM 447 CA ARG A 34 -4.669 -8.640 -5.092 1.00 0.00 C ATOM 448 C ARG A 34 -5.257 -10.039 -5.003 1.00 0.00 C ATOM 449 O ARG A 34 -5.685 -10.477 -3.934 1.00 0.00 O ATOM 450 CB ARG A 34 -3.325 -8.587 -4.371 1.00 0.00 C ATOM 451 CG ARG A 34 -2.690 -7.207 -4.362 1.00 0.00 C ATOM 452 CD ARG A 34 -1.168 -7.295 -4.396 1.00 0.00 C ATOM 453 NE ARG A 34 -0.690 -8.106 -5.517 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.724 -7.722 -6.796 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.255 -6.557 -7.130 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.255 -8.516 -7.746 1.00 0.00 N ATOM 0 H ARG A 34 -5.654 -7.651 -3.529 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.507 -8.398 -6.142 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.461 -8.921 -3.342 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.640 -9.289 -4.846 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.042 -6.637 -5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.005 -6.666 -3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.749 -6.292 -4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.809 -7.723 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.305 -9.027 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.641 -5.947 -6.409 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.278 -6.269 -8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.135 -9.427 -7.503 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.284 -8.217 -8.721 1.00 0.00 H new ATOM 500 N LYS A 38 0.907 -11.404 -2.525 1.00 0.00 N ATOM 501 CA LYS A 38 1.856 -10.387 -2.105 1.00 0.00 C ATOM 502 C LYS A 38 1.159 -9.165 -1.518 1.00 0.00 C ATOM 503 O LYS A 38 0.434 -8.457 -2.214 1.00 0.00 O ATOM 504 CB LYS A 38 2.703 -9.951 -3.290 1.00 0.00 C ATOM 505 CG LYS A 38 3.406 -11.096 -3.998 1.00 0.00 C ATOM 506 CD LYS A 38 2.533 -11.746 -5.060 1.00 0.00 C ATOM 507 CE LYS A 38 3.297 -12.798 -5.850 1.00 0.00 C ATOM 508 NZ LYS A 38 2.443 -13.418 -6.894 1.00 0.00 N ATOM 0 HA LYS A 38 2.483 -10.828 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.068 -9.429 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.450 -9.236 -2.946 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.321 -10.726 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.700 -11.847 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.665 -12.205 -4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.158 -10.982 -5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.170 -12.342 -6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.663 -13.569 -5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.993 -14.131 -7.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.623 -13.874 -6.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.114 -12.685 -7.554 1.00 0.00 H new ATOM 522 N MET A 39 1.391 -8.909 -0.243 1.00 0.00 N ATOM 523 CA MET A 39 0.794 -7.765 0.408 1.00 0.00 C ATOM 524 C MET A 39 1.560 -6.502 0.030 1.00 0.00 C ATOM 525 O MET A 39 2.776 -6.525 -0.127 1.00 0.00 O ATOM 526 CB MET A 39 0.778 -7.969 1.919 1.00 0.00 C ATOM 527 CG MET A 39 -0.018 -9.190 2.352 1.00 0.00 C ATOM 528 SD MET A 39 0.046 -9.462 4.131 1.00 0.00 S ATOM 529 CE MET A 39 1.770 -9.895 4.350 1.00 0.00 C ATOM 0 H MET A 39 1.987 -9.478 0.358 1.00 0.00 H new ATOM 0 HA MET A 39 -0.238 -7.654 0.074 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.803 -8.067 2.276 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.358 -7.083 2.394 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.057 -9.070 2.043 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.367 -10.071 1.839 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.895 -10.425 5.294 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.091 -10.536 3.529 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.374 -8.988 4.360 1.00 0.00 H new ATOM 539 N TRP A 40 0.834 -5.417 -0.155 1.00 0.00 N ATOM 540 CA TRP A 40 1.422 -4.151 -0.567 1.00 0.00 C ATOM 541 C TRP A 40 0.995 -2.996 0.343 1.00 0.00 C ATOM 542 O TRP A 40 0.417 -3.199 1.406 1.00 0.00 O ATOM 543 CB TRP A 40 0.976 -3.846 -2.000 1.00 0.00 C ATOM 544 CG TRP A 40 -0.523 -3.814 -2.131 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.398 -4.868 -2.065 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.333 -2.648 -2.285 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.687 -4.421 -2.192 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.671 -3.065 -2.323 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.050 -1.292 -2.402 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.722 -2.174 -2.464 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.099 -0.407 -2.540 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.417 -0.852 -2.568 1.00 0.00 C ATOM 0 H TRP A 40 -0.177 -5.385 -0.025 1.00 0.00 H new ATOM 0 HA TRP A 40 2.506 -4.244 -0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.387 -2.886 -2.311 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.383 -4.600 -2.674 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.112 -5.901 -1.932 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.522 -5.007 -2.189 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.030 -0.939 -2.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.746 -2.516 -2.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.894 0.650 -2.628 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.215 -0.132 -2.675 1.00 0.00 H new ATOM 563 N CYS A 41 1.274 -1.786 -0.117 1.00 0.00 N ATOM 564 CA CYS A 41 0.929 -0.558 0.587 1.00 0.00 C ATOM 565 C CYS A 41 0.754 0.565 -0.433 1.00 0.00 C ATOM 566 O CYS A 41 1.483 0.623 -1.422 1.00 0.00 O ATOM 567 CB CYS A 41 2.023 -0.191 1.595 1.00 0.00 C ATOM 568 SG CYS A 41 3.689 -0.085 0.856 1.00 0.00 S ATOM 0 H CYS A 41 1.754 -1.626 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.001 -0.705 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.776 0.766 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.035 -0.934 2.393 1.00 0.00 H new ATOM 573 N ALA A 42 -0.214 1.443 -0.221 1.00 0.00 N ATOM 574 CA ALA A 42 -0.446 2.531 -1.167 1.00 0.00 C ATOM 575 C ALA A 42 0.596 3.617 -1.017 1.00 0.00 C ATOM 576 O ALA A 42 1.095 3.866 0.080 1.00 0.00 O ATOM 577 CB ALA A 42 -1.832 3.124 -0.994 1.00 0.00 C ATOM 0 H ALA A 42 -0.843 1.428 0.582 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.370 2.108 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.975 3.931 -1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.582 2.351 -1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.936 3.516 0.018 1.00 0.00 H new ATOM 583 N THR A 43 0.909 4.273 -2.118 1.00 0.00 N ATOM 584 CA THR A 43 1.876 5.349 -2.104 1.00 0.00 C ATOM 585 C THR A 43 1.154 6.690 -2.168 1.00 0.00 C ATOM 586 O THR A 43 1.763 7.741 -2.358 1.00 0.00 O ATOM 587 CB THR A 43 2.874 5.171 -3.253 1.00 0.00 C ATOM 588 OG1 THR A 43 2.215 5.106 -4.508 1.00 0.00 O ATOM 589 CG2 THR A 43 3.695 3.907 -3.113 1.00 0.00 C ATOM 0 H THR A 43 0.506 4.078 -3.034 1.00 0.00 H new ATOM 0 HA THR A 43 2.445 5.326 -1.175 1.00 0.00 H new ATOM 0 HB THR A 43 3.527 6.042 -3.205 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.878 4.994 -5.220 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.387 3.828 -3.952 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.258 3.940 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.032 3.042 -3.106 1.00 0.00 H new ATOM 597 N THR A 44 -0.159 6.622 -1.971 1.00 0.00 N ATOM 598 CA THR A 44 -1.024 7.789 -1.960 1.00 0.00 C ATOM 599 C THR A 44 -2.022 7.650 -0.812 1.00 0.00 C ATOM 600 O THR A 44 -2.341 6.529 -0.407 1.00 0.00 O ATOM 601 CB THR A 44 -1.771 7.917 -3.297 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.475 6.723 -3.600 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.866 8.213 -4.472 1.00 0.00 C ATOM 0 H THR A 44 -0.654 5.744 -1.813 1.00 0.00 H new ATOM 0 HA THR A 44 -0.422 8.687 -1.821 1.00 0.00 H new ATOM 0 HB THR A 44 -2.450 8.758 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.811 6.766 -4.520 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.463 8.289 -5.381 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.343 9.154 -4.301 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.138 7.409 -4.582 1.00 0.00 H new ATOM 611 N ALA A 45 -2.512 8.770 -0.289 1.00 0.00 N ATOM 612 CA ALA A 45 -3.478 8.728 0.806 1.00 0.00 C ATOM 613 C ALA A 45 -4.756 8.031 0.357 1.00 0.00 C ATOM 614 O ALA A 45 -5.227 7.096 1.003 1.00 0.00 O ATOM 615 CB ALA A 45 -3.779 10.130 1.315 1.00 0.00 C ATOM 0 H ALA A 45 -2.260 9.708 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.044 8.158 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.501 10.074 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.860 10.591 1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.193 10.730 0.505 1.00 0.00 H new ATOM 621 N ASN A 46 -5.290 8.455 -0.777 1.00 0.00 N ATOM 622 CA ASN A 46 -6.481 7.829 -1.322 1.00 0.00 C ATOM 623 C ASN A 46 -6.069 6.969 -2.500 1.00 0.00 C ATOM 624 O ASN A 46 -5.765 7.479 -3.582 1.00 0.00 O ATOM 625 CB ASN A 46 -7.526 8.862 -1.749 1.00 0.00 C ATOM 626 CG ASN A 46 -8.830 8.219 -2.172 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.914 7.570 -3.213 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.857 8.384 -1.355 1.00 0.00 N ATOM 0 H ASN A 46 -4.920 9.225 -1.334 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.946 7.217 -0.549 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.713 9.549 -0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.131 9.455 -2.574 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.760 7.965 -1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.746 8.930 -0.500 1.00 0.00 H new ATOM 635 N TYR A 47 -6.016 5.669 -2.270 1.00 0.00 N ATOM 636 CA TYR A 47 -5.598 4.732 -3.301 1.00 0.00 C ATOM 637 C TYR A 47 -6.689 4.505 -4.340 1.00 0.00 C ATOM 638 O TYR A 47 -6.388 4.291 -5.504 1.00 0.00 O ATOM 639 CB TYR A 47 -5.195 3.387 -2.694 1.00 0.00 C ATOM 640 CG TYR A 47 -4.624 2.442 -3.722 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.366 2.649 -4.257 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.361 1.368 -4.184 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.855 1.804 -5.219 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.855 0.513 -5.142 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.607 0.737 -5.660 1.00 0.00 C ATOM 646 OH TYR A 47 -3.113 -0.105 -6.628 1.00 0.00 O ATOM 0 H TYR A 47 -6.257 5.237 -1.378 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.736 5.180 -3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.459 3.552 -1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.065 2.927 -2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.774 3.486 -3.916 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.351 1.195 -3.788 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.869 1.978 -5.625 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.440 -0.329 -5.482 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.134 -0.103 -6.595 1.00 0.00 H new ATOM 656 N ASP A 48 -7.946 4.529 -3.912 1.00 0.00 N ATOM 657 CA ASP A 48 -9.075 4.305 -4.817 1.00 0.00 C ATOM 658 C ASP A 48 -9.012 5.196 -6.055 1.00 0.00 C ATOM 659 O ASP A 48 -9.364 4.771 -7.155 1.00 0.00 O ATOM 660 CB ASP A 48 -10.393 4.559 -4.091 1.00 0.00 C ATOM 661 CG ASP A 48 -10.704 3.510 -3.053 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.930 3.377 -2.085 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.734 2.830 -3.196 1.00 0.00 O ATOM 0 H ASP A 48 -8.213 4.701 -2.943 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.016 3.266 -5.142 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.355 5.537 -3.611 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.203 4.593 -4.820 1.00 0.00 H new ATOM 668 N ASP A 49 -8.593 6.437 -5.864 1.00 0.00 N ATOM 669 CA ASP A 49 -8.511 7.405 -6.951 1.00 0.00 C ATOM 670 C ASP A 49 -7.195 7.324 -7.731 1.00 0.00 C ATOM 671 O ASP A 49 -7.180 6.914 -8.895 1.00 0.00 O ATOM 672 CB ASP A 49 -8.702 8.816 -6.391 1.00 0.00 C ATOM 673 CG ASP A 49 -10.136 9.088 -5.987 1.00 0.00 C ATOM 674 OD1 ASP A 49 -11.017 8.272 -6.326 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.392 10.131 -5.357 1.00 0.00 O ATOM 0 H ASP A 49 -8.301 6.802 -4.957 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.306 7.164 -7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.052 8.952 -5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.394 9.546 -7.140 1.00 0.00 H new ATOM 680 N ASP A 50 -6.105 7.758 -7.100 1.00 0.00 N ATOM 681 CA ASP A 50 -4.783 7.781 -7.746 1.00 0.00 C ATOM 682 C ASP A 50 -4.262 6.396 -8.121 1.00 0.00 C ATOM 683 O ASP A 50 -3.474 6.271 -9.058 1.00 0.00 O ATOM 684 CB ASP A 50 -3.757 8.474 -6.848 1.00 0.00 C ATOM 685 CG ASP A 50 -3.850 9.977 -6.922 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.661 10.486 -7.716 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.098 10.654 -6.198 1.00 0.00 O ATOM 0 H ASP A 50 -6.106 8.100 -6.139 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.918 8.339 -8.673 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.906 8.154 -5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.754 8.160 -7.138 1.00 0.00 H new ATOM 692 N ARG A 51 -4.710 5.370 -7.399 1.00 0.00 N ATOM 693 CA ARG A 51 -4.311 3.987 -7.635 1.00 0.00 C ATOM 694 C ARG A 51 -2.816 3.807 -7.874 1.00 0.00 C ATOM 695 O ARG A 51 -2.392 3.156 -8.835 1.00 0.00 O ATOM 696 CB ARG A 51 -5.140 3.409 -8.758 1.00 0.00 C ATOM 697 CG ARG A 51 -6.609 3.481 -8.418 1.00 0.00 C ATOM 698 CD ARG A 51 -7.352 2.257 -8.857 1.00 0.00 C ATOM 699 NE ARG A 51 -7.694 2.295 -10.273 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.243 1.273 -10.922 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.346 0.090 -10.332 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.647 1.424 -12.176 1.00 0.00 N ATOM 0 H ARG A 51 -5.367 5.479 -6.626 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.508 3.431 -6.718 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.946 3.956 -9.680 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.852 2.373 -8.936 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.725 3.608 -7.342 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.047 4.359 -8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.745 1.375 -8.656 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.264 2.157 -8.268 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.502 3.151 -10.794 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.004 -0.036 -9.379 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.767 -0.694 -10.831 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.536 2.324 -12.643 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.068 0.640 -12.674 1.00 0.00 H new ATOM 716 N LYS A 52 -2.027 4.344 -6.958 1.00 0.00 N ATOM 717 CA LYS A 52 -0.585 4.214 -7.017 1.00 0.00 C ATOM 718 C LYS A 52 -0.137 3.429 -5.803 1.00 0.00 C ATOM 719 O LYS A 52 -0.435 3.788 -4.665 1.00 0.00 O ATOM 720 CB LYS A 52 0.074 5.587 -7.110 1.00 0.00 C ATOM 721 CG LYS A 52 -0.203 6.267 -8.439 1.00 0.00 C ATOM 722 CD LYS A 52 -0.309 7.777 -8.300 1.00 0.00 C ATOM 723 CE LYS A 52 -0.798 8.401 -9.596 1.00 0.00 C ATOM 724 NZ LYS A 52 -1.266 9.809 -9.424 1.00 0.00 N ATOM 0 H LYS A 52 -2.367 4.878 -6.159 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.279 3.674 -7.913 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.289 6.218 -6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.150 5.481 -6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.593 6.024 -9.143 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.130 5.876 -8.859 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.994 8.026 -7.489 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.663 8.192 -8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.007 8.378 -10.330 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.613 7.799 -9.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.012 10.014 -10.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.644 9.934 -8.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.468 10.460 -9.570 1.00 0.00 H new ATOM 738 N TRP A 53 0.476 2.290 -6.063 1.00 0.00 N ATOM 739 CA TRP A 53 0.848 1.374 -5.008 1.00 0.00 C ATOM 740 C TRP A 53 2.266 0.830 -5.113 1.00 0.00 C ATOM 741 O TRP A 53 2.993 1.066 -6.084 1.00 0.00 O ATOM 742 CB TRP A 53 -0.124 0.212 -5.064 1.00 0.00 C ATOM 743 CG TRP A 53 -0.034 -0.581 -6.322 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.303 -0.197 -7.606 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.359 -1.923 -6.378 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.072 -1.251 -8.459 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.328 -2.332 -7.719 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.735 -2.810 -5.396 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.673 -3.624 -8.099 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.075 -4.096 -5.760 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.042 -4.496 -7.104 1.00 0.00 C ATOM 0 H TRP A 53 0.727 1.978 -7.001 1.00 0.00 H new ATOM 0 HA TRP A 53 0.811 1.925 -4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.061 -0.447 -4.215 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.140 0.593 -4.957 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.644 0.783 -7.905 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.180 -1.231 -9.473 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.763 -2.505 -4.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.652 -3.930 -9.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.371 -4.804 -5.000 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.312 -5.509 -7.362 1.00 0.00 H new ATOM 762 N GLY A 54 2.608 0.055 -4.093 1.00 0.00 N ATOM 763 CA GLY A 54 3.891 -0.608 -3.995 1.00 0.00 C ATOM 764 C GLY A 54 3.798 -1.731 -2.983 1.00 0.00 C ATOM 765 O GLY A 54 3.002 -1.647 -2.057 1.00 0.00 O ATOM 0 H GLY A 54 1.991 -0.130 -3.302 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.184 -1.003 -4.968 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.660 0.104 -3.695 1.00 0.00 H new ATOM 769 N PHE A 55 4.574 -2.787 -3.156 1.00 0.00 N ATOM 770 CA PHE A 55 4.539 -3.926 -2.248 1.00 0.00 C ATOM 771 C PHE A 55 5.017 -3.566 -0.848 1.00 0.00 C ATOM 772 O PHE A 55 5.702 -2.561 -0.647 1.00 0.00 O ATOM 773 CB PHE A 55 5.404 -5.060 -2.791 1.00 0.00 C ATOM 774 CG PHE A 55 4.741 -5.913 -3.827 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.390 -5.797 -4.084 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.472 -6.861 -4.519 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.781 -6.605 -5.023 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.868 -7.675 -5.457 1.00 0.00 C ATOM 779 CZ PHE A 55 3.519 -7.549 -5.707 1.00 0.00 C ATOM 0 H PHE A 55 5.241 -2.882 -3.922 1.00 0.00 H new ATOM 0 HA PHE A 55 3.498 -4.242 -2.180 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.312 -4.634 -3.218 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.711 -5.695 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.804 -5.067 -3.545 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.529 -6.966 -4.323 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.725 -6.498 -5.223 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.452 -8.409 -5.993 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.041 -8.187 -6.436 1.00 0.00 H new ATOM 789 N CYS A 56 4.669 -4.424 0.107 1.00 0.00 N ATOM 790 CA CYS A 56 5.068 -4.247 1.499 1.00 0.00 C ATOM 791 C CYS A 56 6.583 -4.411 1.586 1.00 0.00 C ATOM 792 O CYS A 56 7.156 -5.147 0.787 1.00 0.00 O ATOM 793 CB CYS A 56 4.356 -5.295 2.378 1.00 0.00 C ATOM 794 SG CYS A 56 4.242 -4.872 4.152 1.00 0.00 S ATOM 0 H CYS A 56 4.105 -5.257 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 56 4.787 -3.256 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.348 -5.446 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.881 -6.245 2.280 1.00 0.00 H new