USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 Single : A 5 THR OG1 : rot -86:sc= 0.462 USER MOD Single : A 9 ASN :FLIP amide:sc= 0.417 F(o=-0.13,f=0.42) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 174:sc= 0.117 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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 111:sc= 0.429 USER MOD Single : A 46 ASN : amide:sc= -0.262 K(o=-0.26,f=-6.1!) USER MOD Single : A 47 TYR OH : rot 46:sc= 1.8 USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 1.49 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.345 1.174 -1.875 1.00 0.00 N ATOM 65 CA THR A 5 8.468 0.040 -2.010 1.00 0.00 C ATOM 66 C THR A 5 9.023 -0.994 -2.985 1.00 0.00 C ATOM 67 O THR A 5 9.999 -0.756 -3.702 1.00 0.00 O ATOM 68 CB THR A 5 7.095 0.520 -2.481 1.00 0.00 C ATOM 69 OG1 THR A 5 7.221 1.517 -3.483 1.00 0.00 O ATOM 70 CG2 THR A 5 6.238 1.087 -1.373 1.00 0.00 C ATOM 0 HA THR A 5 8.383 -0.443 -1.037 1.00 0.00 H new ATOM 0 HB THR A 5 6.605 -0.372 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.311 2.396 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.280 1.407 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.072 0.322 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.744 1.941 -0.923 1.00 0.00 H new ATOM 78 N VAL A 6 8.351 -2.125 -3.014 1.00 0.00 N ATOM 79 CA VAL A 6 8.661 -3.226 -3.886 1.00 0.00 C ATOM 80 C VAL A 6 7.366 -3.521 -4.602 1.00 0.00 C ATOM 81 O VAL A 6 6.344 -3.053 -4.151 1.00 0.00 O ATOM 82 CB VAL A 6 9.190 -4.447 -3.070 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.867 -4.320 -1.583 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.659 -5.776 -3.581 1.00 0.00 C ATOM 0 H VAL A 6 7.549 -2.304 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 6 9.457 -2.996 -4.595 1.00 0.00 H new ATOM 0 HB VAL A 6 10.271 -4.436 -3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.252 -5.190 -1.051 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.331 -3.417 -1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.787 -4.262 -1.449 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.062 -6.587 -2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.571 -5.782 -3.518 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.963 -5.914 -4.619 1.00 0.00 H new ATOM 94 N GLY A 7 7.361 -4.236 -5.699 1.00 0.00 N ATOM 95 CA GLY A 7 6.086 -4.463 -6.351 1.00 0.00 C ATOM 96 C GLY A 7 5.523 -3.174 -6.909 1.00 0.00 C ATOM 97 O GLY A 7 6.281 -2.301 -7.335 1.00 0.00 O ATOM 0 H GLY A 7 8.177 -4.654 -6.145 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.209 -5.188 -7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.381 -4.893 -5.639 1.00 0.00 H new ATOM 101 N GLY A 8 4.199 -3.047 -6.846 1.00 0.00 N ATOM 102 CA GLY A 8 3.510 -1.843 -7.293 1.00 0.00 C ATOM 103 C GLY A 8 4.070 -1.219 -8.559 1.00 0.00 C ATOM 104 O GLY A 8 4.414 -1.910 -9.518 1.00 0.00 O ATOM 0 H GLY A 8 3.579 -3.772 -6.486 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.460 -2.083 -7.457 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.547 -1.103 -6.494 1.00 0.00 H new ATOM 108 N ASN A 9 4.160 0.106 -8.551 1.00 0.00 N ATOM 109 CA ASN A 9 4.678 0.858 -9.691 1.00 0.00 C ATOM 110 C ASN A 9 5.476 2.081 -9.244 1.00 0.00 C ATOM 111 O ASN A 9 6.364 2.535 -9.967 1.00 0.00 O ATOM 112 CB ASN A 9 3.548 1.274 -10.648 1.00 0.00 C ATOM 113 CG ASN A 9 2.209 1.417 -9.969 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.818 2.637 -9.711 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.545 0.430 -9.667 1.00 0.00 N flip ATOM 0 H ASN A 9 3.879 0.687 -7.761 1.00 0.00 H new ATOM 0 HA ASN A 9 5.354 0.194 -10.229 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.811 2.221 -11.119 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.466 0.534 -11.444 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.890 -0.504 -9.888 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.648 0.544 -9.195 1.00 0.00 H new ATOM 147 N ALA A 13 8.966 5.616 -4.044 1.00 0.00 N ATOM 148 CA ALA A 13 8.025 6.281 -3.147 1.00 0.00 C ATOM 149 C ALA A 13 7.660 5.389 -1.966 1.00 0.00 C ATOM 150 O ALA A 13 7.544 4.171 -2.110 1.00 0.00 O ATOM 151 CB ALA A 13 6.770 6.689 -3.908 1.00 0.00 C ATOM 0 HA ALA A 13 8.510 7.175 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.077 7.184 -3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.039 7.373 -4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.295 5.803 -4.329 1.00 0.00 H new ATOM 157 N PRO A 14 7.474 5.988 -0.777 1.00 0.00 N ATOM 158 CA PRO A 14 7.118 5.255 0.432 1.00 0.00 C ATOM 159 C PRO A 14 5.611 5.114 0.611 1.00 0.00 C ATOM 160 O PRO A 14 4.830 5.857 0.015 1.00 0.00 O ATOM 161 CB PRO A 14 7.695 6.136 1.536 1.00 0.00 C ATOM 162 CG PRO A 14 7.659 7.532 0.994 1.00 0.00 C ATOM 163 CD PRO A 14 7.596 7.434 -0.515 1.00 0.00 C ATOM 0 HA PRO A 14 7.497 4.233 0.420 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.107 6.055 2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.714 5.838 1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.793 8.070 1.379 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.544 8.087 1.305 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.745 7.985 -0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.491 7.849 -0.979 1.00 0.00 H new ATOM 171 N CYS A 15 5.205 4.172 1.447 1.00 0.00 N ATOM 172 CA CYS A 15 3.790 3.954 1.710 1.00 0.00 C ATOM 173 C CYS A 15 3.279 4.981 2.713 1.00 0.00 C ATOM 174 O CYS A 15 3.921 5.235 3.733 1.00 0.00 O ATOM 175 CB CYS A 15 3.553 2.541 2.239 1.00 0.00 C ATOM 176 SG CYS A 15 3.958 1.239 1.033 1.00 0.00 S ATOM 0 H CYS A 15 5.832 3.547 1.954 1.00 0.00 H new ATOM 0 HA CYS A 15 3.243 4.069 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.152 2.392 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.508 2.442 2.532 1.00 0.00 H new ATOM 181 N VAL A 16 2.127 5.574 2.421 1.00 0.00 N ATOM 182 CA VAL A 16 1.539 6.579 3.301 1.00 0.00 C ATOM 183 C VAL A 16 0.362 6.008 4.083 1.00 0.00 C ATOM 184 O VAL A 16 -0.666 5.661 3.506 1.00 0.00 O ATOM 185 CB VAL A 16 1.056 7.815 2.506 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.483 8.880 3.430 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.185 8.401 1.679 1.00 0.00 C ATOM 0 H VAL A 16 1.581 5.377 1.582 1.00 0.00 H new ATOM 0 HA VAL A 16 2.323 6.883 3.995 1.00 0.00 H new ATOM 0 HB VAL A 16 0.264 7.481 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.153 9.735 2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.365 8.468 3.978 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.250 9.201 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.821 9.269 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.999 8.704 2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.548 7.652 0.975 1.00 0.00 H new ATOM 197 N PHE A 17 0.508 5.918 5.399 1.00 0.00 N ATOM 198 CA PHE A 17 -0.554 5.406 6.237 1.00 0.00 C ATOM 199 C PHE A 17 -1.187 6.532 7.052 1.00 0.00 C ATOM 200 O PHE A 17 -0.508 7.474 7.456 1.00 0.00 O ATOM 201 CB PHE A 17 -0.023 4.345 7.190 1.00 0.00 C ATOM 202 CG PHE A 17 0.579 3.148 6.518 1.00 0.00 C ATOM 203 CD1 PHE A 17 1.919 3.131 6.199 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.193 2.044 6.217 1.00 0.00 C ATOM 205 CE1 PHE A 17 2.494 2.027 5.595 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.367 0.936 5.612 1.00 0.00 C ATOM 207 CZ PHE A 17 1.716 0.921 5.297 1.00 0.00 C ATOM 0 H PHE A 17 1.351 6.194 5.902 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.306 4.963 5.584 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.729 4.799 7.836 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.838 4.013 7.833 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.530 3.993 6.424 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.246 2.047 6.457 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.547 2.028 5.356 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.249 0.079 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.156 0.056 4.824 1.00 0.00 H new ATOM 217 N PRO A 18 -2.498 6.444 7.314 1.00 0.00 N ATOM 218 CA PRO A 18 -3.338 5.346 6.853 1.00 0.00 C ATOM 219 C PRO A 18 -3.831 5.577 5.433 1.00 0.00 C ATOM 220 O PRO A 18 -4.350 6.650 5.120 1.00 0.00 O ATOM 221 CB PRO A 18 -4.523 5.355 7.831 1.00 0.00 C ATOM 222 CG PRO A 18 -4.332 6.552 8.722 1.00 0.00 C ATOM 223 CD PRO A 18 -3.279 7.416 8.077 1.00 0.00 C ATOM 0 HA PRO A 18 -2.799 4.399 6.833 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.469 5.418 7.294 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.550 4.436 8.416 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.266 7.102 8.835 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.020 6.244 9.720 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.718 8.179 7.434 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.670 7.935 8.817 1.00 0.00 H new ATOM 231 N PHE A 19 -3.699 4.574 4.579 1.00 0.00 N ATOM 232 CA PHE A 19 -4.166 4.711 3.211 1.00 0.00 C ATOM 233 C PHE A 19 -5.497 4.011 3.066 1.00 0.00 C ATOM 234 O PHE A 19 -5.645 2.855 3.429 1.00 0.00 O ATOM 235 CB PHE A 19 -3.166 4.179 2.177 1.00 0.00 C ATOM 236 CG PHE A 19 -2.896 2.699 2.236 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.098 2.161 3.228 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.437 1.851 1.283 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.847 0.804 3.275 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.190 0.493 1.323 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.394 -0.031 2.320 1.00 0.00 C ATOM 0 H PHE A 19 -3.280 3.672 4.804 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.275 5.776 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.536 4.424 1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.222 4.708 2.305 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.666 2.810 3.975 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.059 2.257 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.224 0.396 4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.619 -0.157 0.575 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.199 -1.093 2.354 1.00 0.00 H new ATOM 251 N THR A 20 -6.472 4.720 2.568 1.00 0.00 N ATOM 252 CA THR A 20 -7.795 4.152 2.425 1.00 0.00 C ATOM 253 C THR A 20 -7.975 3.476 1.074 1.00 0.00 C ATOM 254 O THR A 20 -7.792 4.090 0.018 1.00 0.00 O ATOM 255 CB THR A 20 -8.847 5.243 2.636 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.708 5.827 3.922 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.271 4.748 2.518 1.00 0.00 C ATOM 0 H THR A 20 -6.383 5.687 2.255 1.00 0.00 H new ATOM 0 HA THR A 20 -7.922 3.381 3.185 1.00 0.00 H new ATOM 0 HB THR A 20 -8.667 5.967 1.841 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.387 6.524 4.040 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.959 5.578 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.431 4.333 1.523 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.451 3.976 3.266 1.00 0.00 H new ATOM 265 N PHE A 21 -8.360 2.208 1.135 1.00 0.00 N ATOM 266 CA PHE A 21 -8.617 1.401 -0.046 1.00 0.00 C ATOM 267 C PHE A 21 -10.027 0.864 0.064 1.00 0.00 C ATOM 268 O PHE A 21 -10.442 0.467 1.149 1.00 0.00 O ATOM 269 CB PHE A 21 -7.623 0.246 -0.131 1.00 0.00 C ATOM 270 CG PHE A 21 -7.536 -0.432 -1.474 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.921 0.200 -2.646 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.036 -1.715 -1.554 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.800 -0.449 -3.864 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.924 -2.371 -2.761 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.303 -1.737 -3.920 1.00 0.00 C ATOM 0 H PHE A 21 -8.503 1.709 2.013 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.504 2.005 -0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.634 0.620 0.134 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.893 -0.499 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.318 1.204 -2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.725 -2.217 -0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.095 0.054 -4.773 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.540 -3.380 -2.796 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.213 -2.243 -4.870 1.00 0.00 H new ATOM 285 N LEU A 22 -10.731 0.814 -1.059 1.00 0.00 N ATOM 286 CA LEU A 22 -12.078 0.311 -1.151 1.00 0.00 C ATOM 287 C LEU A 22 -12.961 0.739 0.030 1.00 0.00 C ATOM 288 O LEU A 22 -13.873 0.015 0.434 1.00 0.00 O ATOM 289 CB LEU A 22 -11.962 -1.182 -1.264 1.00 0.00 C ATOM 290 CG LEU A 22 -11.220 -1.706 -2.502 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.924 -0.632 -3.536 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.985 -2.446 -2.071 1.00 0.00 C ATOM 0 H LEU A 22 -10.361 1.134 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.580 0.732 -2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.454 -1.556 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.966 -1.606 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.885 -2.399 -3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.399 -1.076 -4.382 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.859 -0.191 -3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.301 0.142 -3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.458 -2.818 -2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.333 -1.773 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.267 -3.285 -1.435 1.00 0.00 H new ATOM 304 N GLY A 23 -12.693 1.932 0.564 1.00 0.00 N ATOM 305 CA GLY A 23 -13.474 2.457 1.671 1.00 0.00 C ATOM 306 C GLY A 23 -12.887 2.203 3.055 1.00 0.00 C ATOM 307 O GLY A 23 -13.372 2.771 4.035 1.00 0.00 O ATOM 0 H GLY A 23 -11.943 2.546 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.591 3.532 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.472 2.020 1.631 1.00 0.00 H new ATOM 311 N ASN A 24 -11.868 1.355 3.168 1.00 0.00 N ATOM 312 CA ASN A 24 -11.285 1.054 4.468 1.00 0.00 C ATOM 313 C ASN A 24 -9.937 1.731 4.659 1.00 0.00 C ATOM 314 O ASN A 24 -9.096 1.714 3.765 1.00 0.00 O ATOM 315 CB ASN A 24 -11.115 -0.451 4.600 1.00 0.00 C ATOM 316 CG ASN A 24 -12.429 -1.188 4.523 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.256 -1.105 5.430 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.636 -1.903 3.428 1.00 0.00 N ATOM 0 H ASN A 24 -11.434 0.870 2.383 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.959 1.435 5.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.454 -0.810 3.811 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.630 -0.677 5.550 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.511 -2.414 3.311 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.921 -1.942 2.702 1.00 0.00 H new ATOM 325 N LYS A 25 -9.728 2.307 5.835 1.00 0.00 N ATOM 326 CA LYS A 25 -8.488 2.964 6.161 1.00 0.00 C ATOM 327 C LYS A 25 -7.444 1.920 6.526 1.00 0.00 C ATOM 328 O LYS A 25 -7.651 1.139 7.454 1.00 0.00 O ATOM 329 CB LYS A 25 -8.739 3.886 7.337 1.00 0.00 C ATOM 330 CG LYS A 25 -9.897 4.846 7.127 1.00 0.00 C ATOM 331 CD LYS A 25 -10.235 5.580 8.411 1.00 0.00 C ATOM 332 CE LYS A 25 -11.399 6.536 8.220 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.695 7.289 9.465 1.00 0.00 N ATOM 0 H LYS A 25 -10.419 2.327 6.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.122 3.539 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.935 3.283 8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.834 4.461 7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.641 5.566 6.349 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.771 4.296 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.481 4.858 9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.361 6.134 8.755 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.168 7.236 7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.283 5.978 7.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.495 7.933 9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.939 6.622 10.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.859 7.841 9.744 1.00 0.00 H new ATOM 347 N TYR A 26 -6.341 1.877 5.795 1.00 0.00 N ATOM 348 CA TYR A 26 -5.307 0.893 6.056 1.00 0.00 C ATOM 349 C TYR A 26 -4.131 1.514 6.780 1.00 0.00 C ATOM 350 O TYR A 26 -3.383 2.324 6.235 1.00 0.00 O ATOM 351 CB TYR A 26 -4.862 0.243 4.755 1.00 0.00 C ATOM 352 CG TYR A 26 -5.965 -0.510 4.043 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.176 -0.789 4.666 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.790 -0.951 2.745 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.169 -1.480 4.013 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.777 -1.649 2.089 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.967 -1.907 2.725 1.00 0.00 C ATOM 358 OH TYR A 26 -8.953 -2.608 2.073 1.00 0.00 O ATOM 0 H TYR A 26 -6.141 2.510 5.020 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.723 0.123 6.705 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.471 1.013 4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.042 -0.444 4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.340 -0.457 5.681 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.860 -0.744 2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.104 -1.686 4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.617 -1.993 1.078 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.650 -2.835 1.169 1.00 0.00 H new ATOM 368 N GLU A 27 -3.996 1.120 8.024 1.00 0.00 N ATOM 369 CA GLU A 27 -2.941 1.600 8.898 1.00 0.00 C ATOM 370 C GLU A 27 -1.702 0.728 8.775 1.00 0.00 C ATOM 371 O GLU A 27 -0.594 1.144 9.113 1.00 0.00 O ATOM 372 CB GLU A 27 -3.460 1.610 10.326 1.00 0.00 C ATOM 373 CG GLU A 27 -4.660 2.524 10.527 1.00 0.00 C ATOM 374 CD GLU A 27 -5.369 2.282 11.838 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.949 1.379 12.589 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.354 2.988 12.117 1.00 0.00 O ATOM 0 H GLU A 27 -4.622 0.448 8.468 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.656 2.611 8.609 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.734 0.595 10.612 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.658 1.924 10.994 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.331 3.562 10.484 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.363 2.378 9.707 1.00 0.00 H new ATOM 383 N SER A 28 -1.901 -0.465 8.253 1.00 0.00 N ATOM 384 CA SER A 28 -0.830 -1.398 8.020 1.00 0.00 C ATOM 385 C SER A 28 -0.928 -1.857 6.582 1.00 0.00 C ATOM 386 O SER A 28 -1.850 -1.450 5.871 1.00 0.00 O ATOM 387 CB SER A 28 -0.938 -2.586 8.970 1.00 0.00 C ATOM 388 OG SER A 28 -2.263 -3.095 9.019 1.00 0.00 O ATOM 0 H SER A 28 -2.820 -0.812 7.978 1.00 0.00 H new ATOM 0 HA SER A 28 0.134 -0.922 8.202 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.256 -3.373 8.648 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.626 -2.283 9.970 1.00 0.00 H new ATOM 0 HG SER A 28 -2.298 -3.856 9.635 1.00 0.00 H new ATOM 394 N CYS A 29 -0.004 -2.690 6.140 1.00 0.00 N ATOM 395 CA CYS A 29 -0.060 -3.172 4.776 1.00 0.00 C ATOM 396 C CYS A 29 -1.308 -4.014 4.582 1.00 0.00 C ATOM 397 O CYS A 29 -1.925 -4.480 5.543 1.00 0.00 O ATOM 398 CB CYS A 29 1.187 -3.971 4.406 1.00 0.00 C ATOM 399 SG CYS A 29 2.746 -3.024 4.556 1.00 0.00 S ATOM 0 H CYS A 29 0.778 -3.040 6.693 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.099 -2.308 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.245 -4.852 5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.087 -4.328 3.381 1.00 0.00 H new ATOM 404 N THR A 30 -1.681 -4.190 3.341 1.00 0.00 N ATOM 405 CA THR A 30 -2.869 -4.955 2.999 1.00 0.00 C ATOM 406 C THR A 30 -2.576 -5.871 1.824 1.00 0.00 C ATOM 407 O THR A 30 -1.545 -5.754 1.179 1.00 0.00 O ATOM 408 CB THR A 30 -4.016 -4.009 2.617 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.205 -4.735 2.391 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.719 -3.218 1.359 1.00 0.00 C ATOM 0 H THR A 30 -1.178 -3.813 2.538 1.00 0.00 H new ATOM 0 HA THR A 30 -3.159 -5.549 3.866 1.00 0.00 H new ATOM 0 HB THR A 30 -4.130 -3.321 3.455 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.948 -4.111 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.562 -2.565 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.823 -2.616 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.558 -3.904 0.527 1.00 0.00 H new ATOM 418 N SER A 31 -3.510 -6.738 1.516 1.00 0.00 N ATOM 419 CA SER A 31 -3.380 -7.625 0.380 1.00 0.00 C ATOM 420 C SER A 31 -4.597 -7.420 -0.511 1.00 0.00 C ATOM 421 O SER A 31 -4.916 -8.235 -1.379 1.00 0.00 O ATOM 422 CB SER A 31 -3.235 -9.073 0.849 1.00 0.00 C ATOM 423 OG SER A 31 -4.273 -9.425 1.751 1.00 0.00 O ATOM 0 H SER A 31 -4.377 -6.850 2.041 1.00 0.00 H new ATOM 0 HA SER A 31 -2.481 -7.399 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.255 -9.741 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.268 -9.206 1.333 1.00 0.00 H new ATOM 0 HG SER A 31 -4.158 -10.356 2.034 1.00 0.00 H new ATOM 429 N ALA A 32 -5.267 -6.292 -0.258 1.00 0.00 N ATOM 430 CA ALA A 32 -6.464 -5.890 -0.983 1.00 0.00 C ATOM 431 C ALA A 32 -6.186 -5.686 -2.458 1.00 0.00 C ATOM 432 O ALA A 32 -5.112 -5.234 -2.845 1.00 0.00 O ATOM 433 CB ALA A 32 -7.031 -4.598 -0.382 1.00 0.00 C ATOM 0 H ALA A 32 -4.986 -5.629 0.465 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.193 -6.694 -0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.926 -4.304 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.285 -4.764 0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.286 -3.806 -0.453 1.00 0.00 H new ATOM 439 N GLY A 33 -7.162 -6.016 -3.279 1.00 0.00 N ATOM 440 CA GLY A 33 -7.003 -5.858 -4.703 1.00 0.00 C ATOM 441 C GLY A 33 -6.287 -7.028 -5.342 1.00 0.00 C ATOM 442 O GLY A 33 -6.344 -7.196 -6.559 1.00 0.00 O ATOM 0 H GLY A 33 -8.064 -6.391 -2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.984 -5.742 -5.164 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.446 -4.943 -4.903 1.00 0.00 H new ATOM 446 N ARG A 34 -5.608 -7.850 -4.542 1.00 0.00 N ATOM 447 CA ARG A 34 -4.904 -8.994 -5.095 1.00 0.00 C ATOM 448 C ARG A 34 -5.704 -10.273 -4.885 1.00 0.00 C ATOM 449 O ARG A 34 -6.891 -10.222 -4.550 1.00 0.00 O ATOM 450 CB ARG A 34 -3.520 -9.160 -4.487 1.00 0.00 C ATOM 451 CG ARG A 34 -2.803 -7.893 -4.099 1.00 0.00 C ATOM 452 CD ARG A 34 -1.444 -8.246 -3.506 1.00 0.00 C ATOM 453 NE ARG A 34 -0.631 -9.018 -4.415 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.662 -10.308 -4.547 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.351 -11.044 -3.698 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.038 -10.842 -5.515 1.00 0.00 N ATOM 0 H ARG A 34 -5.534 -7.745 -3.530 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.788 -8.806 -6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.609 -9.787 -3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.897 -9.701 -5.199 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.677 -7.251 -4.971 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.395 -7.334 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.917 -7.329 -3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.588 -8.809 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 34 0.024 -8.505 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.861 -10.599 -2.935 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.374 -12.058 -3.804 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.585 -10.247 -6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.036 -11.853 -5.648 1.00 0.00 H new ATOM 500 N LYS A 38 0.826 -11.740 -1.906 1.00 0.00 N ATOM 501 CA LYS A 38 1.629 -10.592 -1.567 1.00 0.00 C ATOM 502 C LYS A 38 0.807 -9.507 -0.902 1.00 0.00 C ATOM 503 O LYS A 38 -0.389 -9.379 -1.140 1.00 0.00 O ATOM 504 CB LYS A 38 2.284 -10.042 -2.820 1.00 0.00 C ATOM 505 CG LYS A 38 3.261 -11.007 -3.461 1.00 0.00 C ATOM 506 CD LYS A 38 2.591 -12.117 -4.255 1.00 0.00 C ATOM 507 CE LYS A 38 3.617 -12.981 -4.974 1.00 0.00 C ATOM 508 NZ LYS A 38 2.982 -13.941 -5.918 1.00 0.00 N ATOM 0 HA LYS A 38 2.391 -10.914 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.510 -9.786 -3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.807 -9.118 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.927 -10.451 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.882 -11.452 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.996 -12.737 -3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.904 -11.683 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.309 -12.341 -5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.205 -13.532 -4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.719 -14.508 -6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.341 -14.570 -5.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.442 -13.416 -6.636 1.00 0.00 H new ATOM 522 N MET A 39 1.459 -8.716 -0.078 1.00 0.00 N ATOM 523 CA MET A 39 0.812 -7.624 0.596 1.00 0.00 C ATOM 524 C MET A 39 1.499 -6.333 0.180 1.00 0.00 C ATOM 525 O MET A 39 2.695 -6.328 -0.102 1.00 0.00 O ATOM 526 CB MET A 39 0.865 -7.805 2.108 1.00 0.00 C ATOM 527 CG MET A 39 0.169 -9.059 2.611 1.00 0.00 C ATOM 528 SD MET A 39 0.130 -9.146 4.410 1.00 0.00 S ATOM 529 CE MET A 39 -0.981 -10.525 4.663 1.00 0.00 C ATOM 0 H MET A 39 2.450 -8.816 0.140 1.00 0.00 H new ATOM 0 HA MET A 39 -0.241 -7.591 0.315 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.908 -7.831 2.423 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.410 -6.936 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.851 -9.085 2.226 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.680 -9.938 2.218 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.105 -10.701 5.732 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.950 -10.298 4.218 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.566 -11.417 4.194 1.00 0.00 H new ATOM 539 N TRP A 40 0.744 -5.254 0.107 1.00 0.00 N ATOM 540 CA TRP A 40 1.272 -3.969 -0.317 1.00 0.00 C ATOM 541 C TRP A 40 0.757 -2.831 0.559 1.00 0.00 C ATOM 542 O TRP A 40 0.132 -3.050 1.594 1.00 0.00 O ATOM 543 CB TRP A 40 0.845 -3.697 -1.762 1.00 0.00 C ATOM 544 CG TRP A 40 -0.642 -3.691 -1.926 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.485 -4.764 -1.903 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.465 -2.541 -2.089 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.776 -4.344 -2.055 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.791 -2.983 -2.168 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.207 -1.181 -2.179 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.854 -2.111 -2.328 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.264 -0.310 -2.336 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.574 -0.780 -2.409 1.00 0.00 C ATOM 0 H TRP A 40 -0.249 -5.242 0.339 1.00 0.00 H new ATOM 0 HA TRP A 40 2.358 -4.012 -0.231 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.247 -2.736 -2.082 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.277 -4.456 -2.414 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.177 -5.792 -1.783 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.597 -4.949 -2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.194 -0.810 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.870 -2.473 -2.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.074 0.751 -2.403 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.383 -0.075 -2.532 1.00 0.00 H new ATOM 563 N CYS A 41 1.003 -1.619 0.094 1.00 0.00 N ATOM 564 CA CYS A 41 0.560 -0.406 0.762 1.00 0.00 C ATOM 565 C CYS A 41 0.608 0.752 -0.220 1.00 0.00 C ATOM 566 O CYS A 41 1.523 0.840 -1.038 1.00 0.00 O ATOM 567 CB CYS A 41 1.405 -0.109 2.008 1.00 0.00 C ATOM 568 SG CYS A 41 3.184 -0.462 1.822 1.00 0.00 S ATOM 0 H CYS A 41 1.521 -1.446 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.466 -0.547 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.282 0.941 2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.017 -0.694 2.842 1.00 0.00 H new ATOM 573 N ALA A 42 -0.388 1.622 -0.164 1.00 0.00 N ATOM 574 CA ALA A 42 -0.437 2.755 -1.077 1.00 0.00 C ATOM 575 C ALA A 42 0.650 3.750 -0.741 1.00 0.00 C ATOM 576 O ALA A 42 1.035 3.894 0.418 1.00 0.00 O ATOM 577 CB ALA A 42 -1.788 3.440 -1.039 1.00 0.00 C ATOM 0 H ALA A 42 -1.165 1.568 0.495 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.277 2.372 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.789 4.281 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.564 2.731 -1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.984 3.802 -0.030 1.00 0.00 H new ATOM 583 N THR A 43 1.138 4.438 -1.752 1.00 0.00 N ATOM 584 CA THR A 43 2.177 5.424 -1.553 1.00 0.00 C ATOM 585 C THR A 43 1.558 6.807 -1.400 1.00 0.00 C ATOM 586 O THR A 43 2.242 7.830 -1.467 1.00 0.00 O ATOM 587 CB THR A 43 3.156 5.352 -2.718 1.00 0.00 C ATOM 588 OG1 THR A 43 2.508 5.639 -3.947 1.00 0.00 O ATOM 589 CG2 THR A 43 3.780 3.975 -2.837 1.00 0.00 C ATOM 0 H THR A 43 0.831 4.332 -2.719 1.00 0.00 H new ATOM 0 HA THR A 43 2.729 5.219 -0.636 1.00 0.00 H new ATOM 0 HB THR A 43 3.930 6.093 -2.516 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.158 5.588 -4.679 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.473 3.961 -3.679 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.319 3.739 -1.919 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.997 3.234 -2.999 1.00 0.00 H new ATOM 597 N THR A 44 0.250 6.813 -1.171 1.00 0.00 N ATOM 598 CA THR A 44 -0.511 8.032 -0.977 1.00 0.00 C ATOM 599 C THR A 44 -1.496 7.835 0.172 1.00 0.00 C ATOM 600 O THR A 44 -1.800 6.698 0.537 1.00 0.00 O ATOM 601 CB THR A 44 -1.255 8.397 -2.262 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.034 7.306 -2.718 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.337 8.808 -3.391 1.00 0.00 C ATOM 0 H THR A 44 -0.312 5.964 -1.115 1.00 0.00 H new ATOM 0 HA THR A 44 0.167 8.849 -0.730 1.00 0.00 H new ATOM 0 HB THR A 44 -1.883 9.248 -1.998 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.985 7.514 -2.608 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.931 9.053 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.243 9.681 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.340 7.987 -3.627 1.00 0.00 H new ATOM 611 N ALA A 45 -1.987 8.931 0.743 1.00 0.00 N ATOM 612 CA ALA A 45 -2.937 8.854 1.856 1.00 0.00 C ATOM 613 C ALA A 45 -4.239 8.183 1.424 1.00 0.00 C ATOM 614 O ALA A 45 -4.876 7.472 2.203 1.00 0.00 O ATOM 615 CB ALA A 45 -3.211 10.241 2.421 1.00 0.00 C ATOM 0 H ALA A 45 -1.746 9.880 0.458 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.489 8.243 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.919 10.164 3.247 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.279 10.678 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.631 10.875 1.641 1.00 0.00 H new ATOM 621 N ASN A 46 -4.620 8.385 0.171 1.00 0.00 N ATOM 622 CA ASN A 46 -5.826 7.773 -0.365 1.00 0.00 C ATOM 623 C ASN A 46 -5.469 7.033 -1.644 1.00 0.00 C ATOM 624 O ASN A 46 -5.020 7.636 -2.620 1.00 0.00 O ATOM 625 CB ASN A 46 -6.915 8.818 -0.629 1.00 0.00 C ATOM 626 CG ASN A 46 -8.256 8.191 -0.956 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.412 7.508 -1.965 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.232 8.400 -0.085 1.00 0.00 N ATOM 0 H ASN A 46 -4.111 8.968 -0.493 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.227 7.073 0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.021 9.457 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.606 9.459 -1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.152 7.987 -0.241 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.064 8.973 0.742 1.00 0.00 H new ATOM 635 N TYR A 47 -5.628 5.723 -1.622 1.00 0.00 N ATOM 636 CA TYR A 47 -5.282 4.901 -2.772 1.00 0.00 C ATOM 637 C TYR A 47 -6.378 4.892 -3.836 1.00 0.00 C ATOM 638 O TYR A 47 -6.085 4.757 -5.018 1.00 0.00 O ATOM 639 CB TYR A 47 -4.997 3.470 -2.338 1.00 0.00 C ATOM 640 CG TYR A 47 -4.515 2.607 -3.475 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.274 2.817 -4.055 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.306 1.596 -3.982 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.845 2.041 -5.107 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.882 0.815 -5.032 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.655 1.039 -5.590 1.00 0.00 C ATOM 646 OH TYR A 47 -3.241 0.261 -6.638 1.00 0.00 O ATOM 0 H TYR A 47 -5.993 5.204 -0.824 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.389 5.344 -3.212 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.247 3.476 -1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.902 3.035 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.635 3.601 -3.676 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.277 1.414 -3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.877 2.218 -5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.516 0.028 -5.414 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.315 -0.023 -6.489 1.00 0.00 H new ATOM 656 N ASP A 48 -7.632 5.010 -3.418 1.00 0.00 N ATOM 657 CA ASP A 48 -8.754 4.992 -4.355 1.00 0.00 C ATOM 658 C ASP A 48 -8.632 6.073 -5.423 1.00 0.00 C ATOM 659 O ASP A 48 -9.051 5.880 -6.564 1.00 0.00 O ATOM 660 CB ASP A 48 -10.077 5.148 -3.611 1.00 0.00 C ATOM 661 CG ASP A 48 -10.537 3.849 -2.996 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.649 2.851 -3.738 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.787 3.821 -1.775 1.00 0.00 O ATOM 0 H ASP A 48 -7.900 5.119 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.731 4.025 -4.857 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.967 5.900 -2.830 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.839 5.513 -4.299 1.00 0.00 H new ATOM 668 N ASP A 49 -8.074 7.213 -5.046 1.00 0.00 N ATOM 669 CA ASP A 49 -7.913 8.329 -5.971 1.00 0.00 C ATOM 670 C ASP A 49 -6.586 8.276 -6.724 1.00 0.00 C ATOM 671 O ASP A 49 -6.565 8.196 -7.952 1.00 0.00 O ATOM 672 CB ASP A 49 -8.022 9.665 -5.226 1.00 0.00 C ATOM 673 CG ASP A 49 -9.453 10.091 -5.002 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.174 9.407 -4.249 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.866 11.106 -5.599 1.00 0.00 O ATOM 0 H ASP A 49 -7.724 7.392 -4.105 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.716 8.246 -6.703 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.517 9.582 -4.264 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.502 10.437 -5.794 1.00 0.00 H new ATOM 680 N ASP A 50 -5.487 8.363 -5.981 1.00 0.00 N ATOM 681 CA ASP A 50 -4.145 8.374 -6.569 1.00 0.00 C ATOM 682 C ASP A 50 -3.741 7.047 -7.204 1.00 0.00 C ATOM 683 O ASP A 50 -2.894 7.038 -8.097 1.00 0.00 O ATOM 684 CB ASP A 50 -3.113 8.773 -5.516 1.00 0.00 C ATOM 685 CG ASP A 50 -2.954 10.269 -5.414 1.00 0.00 C ATOM 686 OD1 ASP A 50 -2.543 10.885 -6.417 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.242 10.831 -4.342 1.00 0.00 O ATOM 0 H ASP A 50 -5.497 8.427 -4.963 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.174 9.109 -7.373 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.412 8.374 -4.547 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.151 8.323 -5.763 1.00 0.00 H new ATOM 692 N ARG A 51 -4.342 5.949 -6.750 1.00 0.00 N ATOM 693 CA ARG A 51 -4.065 4.604 -7.260 1.00 0.00 C ATOM 694 C ARG A 51 -2.590 4.327 -7.538 1.00 0.00 C ATOM 695 O ARG A 51 -2.229 3.771 -8.577 1.00 0.00 O ATOM 696 CB ARG A 51 -4.934 4.329 -8.475 1.00 0.00 C ATOM 697 CG ARG A 51 -6.393 4.397 -8.105 1.00 0.00 C ATOM 698 CD ARG A 51 -7.159 3.186 -8.570 1.00 0.00 C ATOM 699 NE ARG A 51 -7.178 3.056 -10.025 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.838 2.096 -10.670 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.534 1.198 -9.987 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.782 2.026 -11.989 1.00 0.00 N ATOM 0 H ARG A 51 -5.043 5.966 -6.009 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.323 3.906 -6.464 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.717 5.056 -9.257 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.701 3.345 -8.881 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.487 4.490 -7.023 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.835 5.293 -8.541 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.715 2.291 -8.135 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.183 3.245 -8.201 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.657 3.738 -10.577 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.564 1.243 -8.968 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.040 0.462 -10.480 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.233 2.708 -12.513 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.288 1.290 -12.483 1.00 0.00 H new ATOM 716 N LYS A 52 -1.755 4.655 -6.565 1.00 0.00 N ATOM 717 CA LYS A 52 -0.331 4.388 -6.646 1.00 0.00 C ATOM 718 C LYS A 52 0.025 3.492 -5.481 1.00 0.00 C ATOM 719 O LYS A 52 -0.277 3.807 -4.329 1.00 0.00 O ATOM 720 CB LYS A 52 0.486 5.683 -6.645 1.00 0.00 C ATOM 721 CG LYS A 52 0.472 6.404 -7.987 1.00 0.00 C ATOM 722 CD LYS A 52 1.206 7.733 -7.923 1.00 0.00 C ATOM 723 CE LYS A 52 0.377 8.794 -7.216 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.924 9.033 -7.906 1.00 0.00 N ATOM 0 H LYS A 52 -2.045 5.112 -5.701 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.090 3.891 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.095 6.351 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.517 5.454 -6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.933 5.770 -8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.559 6.573 -8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.153 7.602 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.443 8.068 -8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.191 8.484 -6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.941 9.726 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.415 9.831 -7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.750 9.254 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.515 8.180 -7.837 1.00 0.00 H new ATOM 738 N TRP A 53 0.572 2.330 -5.783 1.00 0.00 N ATOM 739 CA TRP A 53 0.851 1.359 -4.751 1.00 0.00 C ATOM 740 C TRP A 53 2.218 0.709 -4.865 1.00 0.00 C ATOM 741 O TRP A 53 2.956 0.894 -5.836 1.00 0.00 O ATOM 742 CB TRP A 53 -0.217 0.280 -4.813 1.00 0.00 C ATOM 743 CG TRP A 53 -0.197 -0.507 -6.078 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.458 -0.091 -7.350 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.113 -1.870 -6.157 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.329 -1.149 -8.217 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.026 -2.262 -7.500 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.458 -2.785 -5.198 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.274 -3.570 -7.904 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.707 -4.087 -5.580 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.614 -4.472 -6.929 1.00 0.00 C ATOM 0 H TRP A 53 0.829 2.040 -6.727 1.00 0.00 H new ATOM 0 HA TRP A 53 0.846 1.892 -3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.085 -0.399 -3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.197 0.743 -4.699 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.725 0.916 -7.633 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.473 -1.112 -9.226 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.534 -2.492 -4.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.202 -3.862 -8.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.977 -4.820 -4.834 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.814 -5.497 -7.202 1.00 0.00 H new ATOM 762 N GLY A 54 2.511 -0.085 -3.849 1.00 0.00 N ATOM 763 CA GLY A 54 3.747 -0.825 -3.766 1.00 0.00 C ATOM 764 C GLY A 54 3.665 -1.854 -2.661 1.00 0.00 C ATOM 765 O GLY A 54 3.083 -1.588 -1.614 1.00 0.00 O ATOM 0 H GLY A 54 1.888 -0.232 -3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.949 -1.317 -4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.576 -0.143 -3.577 1.00 0.00 H new ATOM 769 N PHE A 55 4.237 -3.023 -2.892 1.00 0.00 N ATOM 770 CA PHE A 55 4.238 -4.103 -1.924 1.00 0.00 C ATOM 771 C PHE A 55 4.861 -3.669 -0.601 1.00 0.00 C ATOM 772 O PHE A 55 5.686 -2.755 -0.553 1.00 0.00 O ATOM 773 CB PHE A 55 4.990 -5.318 -2.486 1.00 0.00 C ATOM 774 CG PHE A 55 4.239 -6.064 -3.560 1.00 0.00 C ATOM 775 CD1 PHE A 55 2.861 -6.153 -3.509 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.909 -6.706 -4.597 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.156 -6.861 -4.463 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.206 -7.411 -5.558 1.00 0.00 C ATOM 779 CZ PHE A 55 2.831 -7.492 -5.489 1.00 0.00 C ATOM 0 H PHE A 55 4.717 -3.250 -3.763 1.00 0.00 H new ATOM 0 HA PHE A 55 3.201 -4.378 -1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.946 -4.985 -2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.212 -6.005 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.326 -5.661 -2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.986 -6.654 -4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.079 -6.921 -4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.735 -7.899 -6.363 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.283 -8.048 -6.236 1.00 0.00 H new ATOM 789 N CYS A 56 4.451 -4.345 0.465 1.00 0.00 N ATOM 790 CA CYS A 56 4.937 -4.066 1.813 1.00 0.00 C ATOM 791 C CYS A 56 6.454 -4.227 1.867 1.00 0.00 C ATOM 792 O CYS A 56 6.990 -5.212 1.361 1.00 0.00 O ATOM 793 CB CYS A 56 4.265 -5.018 2.809 1.00 0.00 C ATOM 794 SG CYS A 56 4.225 -4.422 4.532 1.00 0.00 S ATOM 0 H CYS A 56 3.771 -5.104 0.420 1.00 0.00 H new ATOM 0 HA CYS A 56 4.688 -3.039 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.242 -5.203 2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.786 -5.975 2.783 1.00 0.00 H new