USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 10 THR OG1 : rot 96:sc= 1.35 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.23 F(o=-2.3,f=-0.23) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0579 K(o=-0.058,f=-0.6) USER MOD Single : A 22 ASN : amide:sc= 0.512 K(o=0.51,f=-0.0071) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -83:sc= 0.124 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 34 CYS SG : rot 87:sc= 1.26 USER MOD Single : A 43 THR OG1 : rot 121:sc= 1.31 USER MOD Single : A 46 GLN : amide:sc= 0.248 K(o=0.25,f=-1) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.114 USER MOD Single : A 48 GLN : amide:sc= 0.547 K(o=0.55,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.494 K(o=0.49,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.618 -3.088 -0.464 1.00 0.00 N ATOM 105 CA PRO A 9 9.057 -3.290 0.872 1.00 0.00 C ATOM 106 C PRO A 9 9.279 -4.711 1.376 1.00 0.00 C ATOM 107 O PRO A 9 8.868 -5.683 0.736 1.00 0.00 O ATOM 108 CB PRO A 9 7.556 -3.014 0.695 1.00 0.00 C ATOM 109 CG PRO A 9 7.416 -2.400 -0.659 1.00 0.00 C ATOM 110 CD PRO A 9 8.565 -2.920 -1.472 1.00 0.00 C ATOM 0 HA PRO A 9 9.530 -2.641 1.609 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.977 -3.935 0.769 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.187 -2.342 1.470 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.463 -2.671 -1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.442 -1.312 -0.598 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.321 -3.861 -1.964 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.859 -2.219 -2.253 1.00 0.00 H new ATOM 118 N THR A 10 9.947 -4.827 2.514 1.00 0.00 N ATOM 119 CA THR A 10 10.213 -6.121 3.116 1.00 0.00 C ATOM 120 C THR A 10 8.987 -6.631 3.871 1.00 0.00 C ATOM 121 O THR A 10 7.991 -5.917 3.999 1.00 0.00 O ATOM 122 CB THR A 10 11.415 -6.035 4.071 1.00 0.00 C ATOM 123 OG1 THR A 10 11.423 -4.758 4.728 1.00 0.00 O ATOM 124 CG2 THR A 10 12.718 -6.225 3.313 1.00 0.00 C ATOM 0 H THR A 10 10.316 -4.035 3.040 1.00 0.00 H new ATOM 0 HA THR A 10 10.446 -6.822 2.315 1.00 0.00 H new ATOM 0 HB THR A 10 11.324 -6.828 4.813 1.00 0.00 H new ATOM 0 HG1 THR A 10 10.989 -4.838 5.603 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.556 -6.160 4.007 1.00 0.00 H new ATOM 0 HG22 THR A 10 12.720 -7.203 2.832 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.815 -5.448 2.555 1.00 0.00 H new ATOM 132 N GLU A 11 9.068 -7.862 4.375 1.00 0.00 N ATOM 133 CA GLU A 11 7.947 -8.497 5.063 1.00 0.00 C ATOM 134 C GLU A 11 7.460 -7.652 6.238 1.00 0.00 C ATOM 135 O GLU A 11 6.259 -7.432 6.402 1.00 0.00 O ATOM 136 CB GLU A 11 8.354 -9.885 5.555 1.00 0.00 C ATOM 137 CG GLU A 11 7.281 -10.939 5.355 1.00 0.00 C ATOM 138 CD GLU A 11 6.912 -11.643 6.643 1.00 0.00 C ATOM 139 OE1 GLU A 11 6.026 -11.144 7.367 1.00 0.00 O ATOM 140 OE2 GLU A 11 7.499 -12.705 6.929 1.00 0.00 O ATOM 0 H GLU A 11 9.905 -8.442 4.318 1.00 0.00 H new ATOM 0 HA GLU A 11 7.127 -8.588 4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.259 -10.196 5.032 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.602 -9.827 6.615 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.391 -10.472 4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.629 -11.674 4.630 1.00 0.00 H new ATOM 147 N ASP A 12 8.402 -7.162 7.035 1.00 0.00 N ATOM 148 CA ASP A 12 8.077 -6.345 8.201 1.00 0.00 C ATOM 149 C ASP A 12 7.400 -5.040 7.784 1.00 0.00 C ATOM 150 O ASP A 12 6.489 -4.561 8.456 1.00 0.00 O ATOM 151 CB ASP A 12 9.340 -6.045 9.018 1.00 0.00 C ATOM 152 CG ASP A 12 10.330 -5.168 8.275 1.00 0.00 C ATOM 153 OD1 ASP A 12 10.631 -5.471 7.100 1.00 0.00 O ATOM 154 OD2 ASP A 12 10.813 -4.183 8.860 1.00 0.00 O ATOM 0 H ASP A 12 9.401 -7.316 6.896 1.00 0.00 H new ATOM 0 HA ASP A 12 7.382 -6.910 8.822 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.056 -5.555 9.949 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.824 -6.984 9.286 1.00 0.00 H new ATOM 159 N GLN A 13 7.833 -4.481 6.662 1.00 0.00 N ATOM 160 CA GLN A 13 7.244 -3.250 6.155 1.00 0.00 C ATOM 161 C GLN A 13 5.853 -3.521 5.606 1.00 0.00 C ATOM 162 O GLN A 13 4.934 -2.737 5.819 1.00 0.00 O ATOM 163 CB GLN A 13 8.123 -2.626 5.072 1.00 0.00 C ATOM 164 CG GLN A 13 9.469 -2.139 5.583 1.00 0.00 C ATOM 165 CD GLN A 13 9.367 -0.988 6.575 1.00 0.00 C ATOM 166 OE1 GLN A 13 8.200 -0.363 6.666 1.00 0.00 O flip ATOM 167 NE2 GLN A 13 10.337 -0.662 7.253 1.00 0.00 N flip ATOM 0 H GLN A 13 8.587 -4.859 6.088 1.00 0.00 H new ATOM 0 HA GLN A 13 7.170 -2.544 6.982 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.288 -3.360 4.283 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.590 -1.788 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.990 -2.971 6.057 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.077 -1.824 4.735 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.219 -1.165 7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.261 0.112 7.913 1.00 0.00 H new ATOM 176 N VAL A 14 5.713 -4.643 4.908 1.00 0.00 N ATOM 177 CA VAL A 14 4.427 -5.061 4.366 1.00 0.00 C ATOM 178 C VAL A 14 3.417 -5.255 5.497 1.00 0.00 C ATOM 179 O VAL A 14 2.245 -4.919 5.359 1.00 0.00 O ATOM 180 CB VAL A 14 4.570 -6.368 3.549 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.217 -7.015 3.288 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.291 -6.097 2.235 1.00 0.00 C ATOM 0 H VAL A 14 6.481 -5.283 4.704 1.00 0.00 H new ATOM 0 HA VAL A 14 4.067 -4.278 3.698 1.00 0.00 H new ATOM 0 HB VAL A 14 5.163 -7.066 4.140 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.356 -7.930 2.712 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.738 -7.253 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.586 -6.326 2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.384 -7.026 1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.722 -5.374 1.650 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.284 -5.697 2.441 1.00 0.00 H new ATOM 192 N GLU A 15 3.896 -5.777 6.621 1.00 0.00 N ATOM 193 CA GLU A 15 3.071 -5.953 7.810 1.00 0.00 C ATOM 194 C GLU A 15 2.471 -4.616 8.252 1.00 0.00 C ATOM 195 O GLU A 15 1.260 -4.495 8.449 1.00 0.00 O ATOM 196 CB GLU A 15 3.923 -6.540 8.935 1.00 0.00 C ATOM 197 CG GLU A 15 3.138 -7.344 9.954 1.00 0.00 C ATOM 198 CD GLU A 15 3.913 -7.546 11.239 1.00 0.00 C ATOM 199 OE1 GLU A 15 4.938 -8.264 11.216 1.00 0.00 O ATOM 200 OE2 GLU A 15 3.505 -6.986 12.279 1.00 0.00 O ATOM 0 H GLU A 15 4.861 -6.088 6.733 1.00 0.00 H new ATOM 0 HA GLU A 15 2.254 -6.635 7.576 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.691 -7.178 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.437 -5.727 9.448 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.200 -6.834 10.173 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.881 -8.315 9.530 1.00 0.00 H new ATOM 207 N ILE A 16 3.334 -3.614 8.385 1.00 0.00 N ATOM 208 CA ILE A 16 2.918 -2.272 8.786 1.00 0.00 C ATOM 209 C ILE A 16 2.018 -1.638 7.723 1.00 0.00 C ATOM 210 O ILE A 16 1.022 -0.979 8.039 1.00 0.00 O ATOM 211 CB ILE A 16 4.150 -1.363 9.025 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.022 -1.938 10.144 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.727 0.062 9.366 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.477 -1.543 10.037 1.00 0.00 C ATOM 0 H ILE A 16 4.336 -3.707 8.219 1.00 0.00 H new ATOM 0 HA ILE A 16 2.357 -2.366 9.716 1.00 0.00 H new ATOM 0 HB ILE A 16 4.730 -1.331 8.102 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.633 -1.604 11.106 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.947 -3.025 10.130 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.613 0.676 9.528 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.145 0.476 8.543 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.120 0.055 10.271 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.036 -1.985 10.862 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.883 -1.901 9.091 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.563 -0.457 10.081 1.00 0.00 H new ATOM 226 N LEU A 17 2.372 -1.858 6.463 1.00 0.00 N ATOM 227 CA LEU A 17 1.650 -1.270 5.343 1.00 0.00 C ATOM 228 C LEU A 17 0.259 -1.879 5.191 1.00 0.00 C ATOM 229 O LEU A 17 -0.724 -1.155 5.052 1.00 0.00 O ATOM 230 CB LEU A 17 2.443 -1.461 4.051 1.00 0.00 C ATOM 231 CG LEU A 17 3.661 -0.555 3.895 1.00 0.00 C ATOM 232 CD1 LEU A 17 4.585 -1.092 2.814 1.00 0.00 C ATOM 233 CD2 LEU A 17 3.232 0.865 3.567 1.00 0.00 C ATOM 0 H LEU A 17 3.161 -2.444 6.191 1.00 0.00 H new ATOM 0 HA LEU A 17 1.532 -0.205 5.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.773 -2.498 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.775 -1.294 3.206 1.00 0.00 H new ATOM 0 HG LEU A 17 4.203 -0.541 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.449 -0.435 2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.920 -2.093 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.050 -1.133 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.114 1.496 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.668 0.868 2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.606 1.251 4.371 1.00 0.00 H new ATOM 245 N GLU A 18 0.187 -3.206 5.224 1.00 0.00 N ATOM 246 CA GLU A 18 -1.072 -3.928 5.035 1.00 0.00 C ATOM 247 C GLU A 18 -2.116 -3.484 6.051 1.00 0.00 C ATOM 248 O GLU A 18 -3.261 -3.194 5.696 1.00 0.00 O ATOM 249 CB GLU A 18 -0.844 -5.434 5.159 1.00 0.00 C ATOM 250 CG GLU A 18 -1.046 -6.189 3.856 1.00 0.00 C ATOM 251 CD GLU A 18 -2.503 -6.279 3.452 1.00 0.00 C ATOM 252 OE1 GLU A 18 -3.375 -6.274 4.346 1.00 0.00 O ATOM 253 OE2 GLU A 18 -2.778 -6.361 2.238 1.00 0.00 O ATOM 0 H GLU A 18 0.993 -3.811 5.381 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.441 -3.699 4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.170 -5.611 5.519 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.524 -5.835 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.483 -5.695 3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.638 -7.195 3.957 1.00 0.00 H new ATOM 260 N TYR A 19 -1.702 -3.427 7.309 1.00 0.00 N ATOM 261 CA TYR A 19 -2.573 -2.995 8.394 1.00 0.00 C ATOM 262 C TYR A 19 -3.148 -1.611 8.102 1.00 0.00 C ATOM 263 O TYR A 19 -4.332 -1.362 8.312 1.00 0.00 O ATOM 264 CB TYR A 19 -1.787 -2.995 9.713 1.00 0.00 C ATOM 265 CG TYR A 19 -2.315 -2.047 10.769 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.441 -2.365 11.519 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.683 -0.835 11.018 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.917 -1.504 12.488 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.152 0.028 11.986 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.270 -0.309 12.716 1.00 0.00 C ATOM 271 OH TYR A 19 -3.734 0.549 13.687 1.00 0.00 O ATOM 0 H TYR A 19 -0.759 -3.677 7.606 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.408 -3.690 8.482 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.788 -4.006 10.120 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.749 -2.738 9.501 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.952 -3.300 11.341 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.809 -0.564 10.444 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.792 -1.766 13.064 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.645 0.964 12.171 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.164 1.345 13.720 1.00 0.00 H new ATOM 281 N ASN A 20 -2.308 -0.728 7.585 1.00 0.00 N ATOM 282 CA ASN A 20 -2.715 0.640 7.301 1.00 0.00 C ATOM 283 C ASN A 20 -3.614 0.706 6.066 1.00 0.00 C ATOM 284 O ASN A 20 -4.661 1.348 6.089 1.00 0.00 O ATOM 285 CB ASN A 20 -1.484 1.525 7.105 1.00 0.00 C ATOM 286 CG ASN A 20 -1.154 2.334 8.341 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.789 3.348 8.619 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.161 1.887 9.094 1.00 0.00 N ATOM 0 H ASN A 20 -1.337 -0.935 7.353 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.287 1.006 8.154 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.629 0.901 6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.655 2.200 6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.102 2.390 9.942 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.341 1.040 8.827 1.00 0.00 H new ATOM 295 N PHE A 21 -3.199 0.025 5.000 1.00 0.00 N ATOM 296 CA PHE A 21 -3.932 0.019 3.733 1.00 0.00 C ATOM 297 C PHE A 21 -5.359 -0.491 3.913 1.00 0.00 C ATOM 298 O PHE A 21 -6.304 0.046 3.333 1.00 0.00 O ATOM 299 CB PHE A 21 -3.179 -0.848 2.717 1.00 0.00 C ATOM 300 CG PHE A 21 -3.931 -1.155 1.448 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.734 -2.281 1.351 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.823 -0.320 0.348 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.415 -2.566 0.184 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.501 -0.601 -0.822 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.299 -1.725 -0.904 1.00 0.00 C ATOM 0 H PHE A 21 -2.348 -0.537 4.988 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.997 1.043 3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.248 -0.346 2.455 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.910 -1.789 3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.828 -2.944 2.199 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.201 0.561 0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.038 -3.446 0.123 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.407 0.058 -1.672 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.831 -1.945 -1.818 1.00 0.00 H new ATOM 315 N ASN A 22 -5.520 -1.515 4.727 1.00 0.00 N ATOM 316 CA ASN A 22 -6.826 -2.118 4.911 1.00 0.00 C ATOM 317 C ASN A 22 -7.634 -1.379 5.970 1.00 0.00 C ATOM 318 O ASN A 22 -8.829 -1.625 6.129 1.00 0.00 O ATOM 319 CB ASN A 22 -6.683 -3.593 5.281 1.00 0.00 C ATOM 320 CG ASN A 22 -6.965 -4.503 4.103 1.00 0.00 C ATOM 321 OD1 ASN A 22 -8.081 -4.538 3.583 1.00 0.00 O ATOM 322 ND2 ASN A 22 -5.961 -5.250 3.676 1.00 0.00 N ATOM 0 H ASN A 22 -4.770 -1.945 5.268 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.366 -2.043 3.967 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.674 -3.778 5.649 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.368 -3.831 6.095 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.096 -5.884 2.889 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.051 -5.192 4.134 1.00 0.00 H new ATOM 329 N LYS A 23 -6.992 -0.457 6.675 1.00 0.00 N ATOM 330 CA LYS A 23 -7.659 0.272 7.746 1.00 0.00 C ATOM 331 C LYS A 23 -7.886 1.735 7.379 1.00 0.00 C ATOM 332 O LYS A 23 -8.289 2.536 8.221 1.00 0.00 O ATOM 333 CB LYS A 23 -6.854 0.175 9.042 1.00 0.00 C ATOM 334 CG LYS A 23 -7.513 -0.691 10.104 1.00 0.00 C ATOM 335 CD LYS A 23 -7.379 -2.173 9.789 1.00 0.00 C ATOM 336 CE LYS A 23 -8.667 -2.926 10.086 1.00 0.00 C ATOM 337 NZ LYS A 23 -8.600 -4.342 9.632 1.00 0.00 N ATOM 0 H LYS A 23 -6.017 -0.197 6.526 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.635 -0.190 7.895 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.867 -0.228 8.817 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.705 1.177 9.443 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.061 -0.483 11.074 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.568 -0.430 10.182 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.116 -2.300 8.739 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.564 -2.598 10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.865 -2.897 11.157 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.501 -2.426 9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.497 -4.820 9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.436 -4.370 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.820 -4.827 10.120 1.00 0.00 H new ATOM 351 N VAL A 24 -7.626 2.089 6.126 1.00 0.00 N ATOM 352 CA VAL A 24 -7.915 3.435 5.660 1.00 0.00 C ATOM 353 C VAL A 24 -9.233 3.443 4.887 1.00 0.00 C ATOM 354 O VAL A 24 -10.309 3.485 5.482 1.00 0.00 O ATOM 355 CB VAL A 24 -6.773 4.028 4.787 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.671 4.595 5.663 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.186 3.003 3.828 1.00 0.00 C ATOM 0 H VAL A 24 -7.221 1.470 5.424 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.998 4.071 6.541 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.215 4.827 4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.881 5.005 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.078 5.384 6.295 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.261 3.803 6.290 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.393 3.466 3.241 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.777 2.167 4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.967 2.641 3.160 1.00 0.00 H new ATOM 447 N PRO A 30 -4.074 11.602 1.365 1.00 0.00 N ATOM 448 CA PRO A 30 -2.879 12.445 1.433 1.00 0.00 C ATOM 449 C PRO A 30 -2.300 12.463 2.848 1.00 0.00 C ATOM 450 O PRO A 30 -1.088 12.592 3.044 1.00 0.00 O ATOM 451 CB PRO A 30 -3.385 13.837 1.034 1.00 0.00 C ATOM 452 CG PRO A 30 -4.867 13.784 1.202 1.00 0.00 C ATOM 453 CD PRO A 30 -5.267 12.360 0.951 1.00 0.00 C ATOM 0 HA PRO A 30 -2.078 12.086 0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.946 14.610 1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.115 14.073 0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.156 14.098 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -5.362 14.457 0.502 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.145 12.079 1.532 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.510 12.188 -0.097 1.00 0.00 H new ATOM 461 N THR A 31 -3.182 12.304 3.829 1.00 0.00 N ATOM 462 CA THR A 31 -2.793 12.259 5.226 1.00 0.00 C ATOM 463 C THR A 31 -1.976 11.004 5.522 1.00 0.00 C ATOM 464 O THR A 31 -0.968 11.062 6.229 1.00 0.00 O ATOM 465 CB THR A 31 -4.036 12.270 6.130 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.203 12.002 5.340 1.00 0.00 O ATOM 467 CG2 THR A 31 -4.194 13.609 6.833 1.00 0.00 C ATOM 0 H THR A 31 -4.185 12.203 3.674 1.00 0.00 H new ATOM 0 HA THR A 31 -2.184 13.140 5.429 1.00 0.00 H new ATOM 0 HB THR A 31 -3.914 11.498 6.890 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.509 12.831 4.917 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.082 13.586 7.465 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.315 13.803 7.448 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.298 14.400 6.090 1.00 0.00 H new ATOM 475 N THR A 32 -2.404 9.877 4.957 1.00 0.00 N ATOM 476 CA THR A 32 -1.744 8.601 5.186 1.00 0.00 C ATOM 477 C THR A 32 -0.304 8.638 4.699 1.00 0.00 C ATOM 478 O THR A 32 0.613 8.262 5.429 1.00 0.00 O ATOM 479 CB THR A 32 -2.484 7.459 4.466 1.00 0.00 C ATOM 480 OG1 THR A 32 -3.812 7.876 4.122 1.00 0.00 O ATOM 481 CG2 THR A 32 -2.539 6.211 5.335 1.00 0.00 C ATOM 0 H THR A 32 -3.210 9.826 4.334 1.00 0.00 H new ATOM 0 HA THR A 32 -1.758 8.419 6.261 1.00 0.00 H new ATOM 0 HB THR A 32 -1.935 7.217 3.556 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.276 7.145 3.663 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.067 5.420 4.803 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.525 5.881 5.563 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.064 6.437 6.263 1.00 0.00 H new ATOM 489 N LEU A 33 -0.111 9.115 3.475 1.00 0.00 N ATOM 490 CA LEU A 33 1.213 9.164 2.871 1.00 0.00 C ATOM 491 C LEU A 33 2.178 9.981 3.725 1.00 0.00 C ATOM 492 O LEU A 33 3.350 9.640 3.849 1.00 0.00 O ATOM 493 CB LEU A 33 1.133 9.750 1.462 1.00 0.00 C ATOM 494 CG LEU A 33 0.479 8.844 0.416 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.628 9.443 -0.970 1.00 0.00 C ATOM 496 CD2 LEU A 33 1.082 7.447 0.458 1.00 0.00 C ATOM 0 H LEU A 33 -0.858 9.474 2.880 1.00 0.00 H new ATOM 0 HA LEU A 33 1.592 8.144 2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.578 10.687 1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.142 9.993 1.129 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.583 8.765 0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.158 8.787 -1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.147 10.421 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.686 9.552 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.602 6.821 -0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.151 7.506 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.926 7.013 1.445 1.00 0.00 H new ATOM 508 N CYS A 34 1.681 11.056 4.311 1.00 0.00 N ATOM 509 CA CYS A 34 2.511 11.904 5.148 1.00 0.00 C ATOM 510 C CYS A 34 2.776 11.269 6.516 1.00 0.00 C ATOM 511 O CYS A 34 3.932 11.127 6.927 1.00 0.00 O ATOM 512 CB CYS A 34 1.856 13.273 5.318 1.00 0.00 C ATOM 513 SG CYS A 34 1.446 14.086 3.756 1.00 0.00 S ATOM 0 H CYS A 34 0.712 11.361 4.224 1.00 0.00 H new ATOM 0 HA CYS A 34 3.473 12.023 4.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.946 13.159 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.526 13.918 5.887 1.00 0.00 H new ATOM 0 HG CYS A 34 0.273 13.693 3.357 1.00 0.00 H new ATOM 519 N LEU A 35 1.714 10.857 7.202 1.00 0.00 N ATOM 520 CA LEU A 35 1.830 10.418 8.590 1.00 0.00 C ATOM 521 C LEU A 35 2.391 8.992 8.724 1.00 0.00 C ATOM 522 O LEU A 35 3.340 8.775 9.476 1.00 0.00 O ATOM 523 CB LEU A 35 0.477 10.570 9.315 1.00 0.00 C ATOM 524 CG LEU A 35 -0.355 9.297 9.499 1.00 0.00 C ATOM 525 CD1 LEU A 35 -0.343 8.855 10.956 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.783 9.523 9.020 1.00 0.00 C ATOM 0 H LEU A 35 0.768 10.818 6.823 1.00 0.00 H new ATOM 0 HA LEU A 35 2.559 11.068 9.074 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.665 10.998 10.300 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.125 11.292 8.763 1.00 0.00 H new ATOM 0 HG LEU A 35 0.090 8.504 8.898 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.939 7.949 11.066 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.682 8.654 11.267 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.763 9.644 11.579 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.362 8.610 9.157 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.237 10.330 9.596 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.774 9.792 7.964 1.00 0.00 H new ATOM 538 N ILE A 36 1.843 8.031 7.983 1.00 0.00 N ATOM 539 CA ILE A 36 2.201 6.628 8.197 1.00 0.00 C ATOM 540 C ILE A 36 3.559 6.285 7.595 1.00 0.00 C ATOM 541 O ILE A 36 4.223 5.354 8.050 1.00 0.00 O ATOM 542 CB ILE A 36 1.128 5.646 7.669 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.277 5.402 6.165 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.264 6.158 7.992 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.327 3.936 5.796 1.00 0.00 C ATOM 0 H ILE A 36 1.161 8.192 7.242 1.00 0.00 H new ATOM 0 HA ILE A 36 2.259 6.507 9.279 1.00 0.00 H new ATOM 0 HB ILE A 36 1.276 4.691 8.173 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.443 5.872 5.644 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.187 5.889 5.814 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.007 5.456 7.614 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.374 6.256 9.072 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.412 7.130 7.522 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.433 3.836 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.177 3.465 6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.406 3.449 6.117 1.00 0.00 H new ATOM 557 N ALA A 37 3.977 7.032 6.580 1.00 0.00 N ATOM 558 CA ALA A 37 5.286 6.818 5.983 1.00 0.00 C ATOM 559 C ALA A 37 6.375 7.102 7.006 1.00 0.00 C ATOM 560 O ALA A 37 7.350 6.362 7.115 1.00 0.00 O ATOM 561 CB ALA A 37 5.469 7.686 4.750 1.00 0.00 C ATOM 0 H ALA A 37 3.433 7.784 6.157 1.00 0.00 H new ATOM 0 HA ALA A 37 5.359 5.776 5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.456 7.507 4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.704 7.438 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.379 8.736 5.028 1.00 0.00 H new ATOM 567 N ALA A 38 6.174 8.160 7.784 1.00 0.00 N ATOM 568 CA ALA A 38 7.118 8.538 8.825 1.00 0.00 C ATOM 569 C ALA A 38 7.091 7.533 9.971 1.00 0.00 C ATOM 570 O ALA A 38 8.089 7.329 10.657 1.00 0.00 O ATOM 571 CB ALA A 38 6.803 9.936 9.337 1.00 0.00 C ATOM 0 H ALA A 38 5.362 8.772 7.711 1.00 0.00 H new ATOM 0 HA ALA A 38 8.120 8.538 8.397 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.516 10.208 10.115 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.874 10.649 8.515 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.793 9.954 9.747 1.00 0.00 H new ATOM 577 N GLU A 39 5.939 6.904 10.164 1.00 0.00 N ATOM 578 CA GLU A 39 5.774 5.904 11.210 1.00 0.00 C ATOM 579 C GLU A 39 6.440 4.588 10.816 1.00 0.00 C ATOM 580 O GLU A 39 7.011 3.892 11.655 1.00 0.00 O ATOM 581 CB GLU A 39 4.288 5.670 11.482 1.00 0.00 C ATOM 582 CG GLU A 39 3.934 5.660 12.959 1.00 0.00 C ATOM 583 CD GLU A 39 2.611 6.336 13.244 1.00 0.00 C ATOM 584 OE1 GLU A 39 1.585 5.899 12.687 1.00 0.00 O ATOM 585 OE2 GLU A 39 2.596 7.307 14.032 1.00 0.00 O ATOM 0 H GLU A 39 5.101 7.070 9.606 1.00 0.00 H new ATOM 0 HA GLU A 39 6.253 6.277 12.115 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.709 6.448 10.984 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.992 4.719 11.040 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.895 4.630 13.313 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.722 6.161 13.521 1.00 0.00 H new ATOM 592 N ALA A 40 6.363 4.254 9.536 1.00 0.00 N ATOM 593 CA ALA A 40 6.928 3.008 9.036 1.00 0.00 C ATOM 594 C ALA A 40 8.389 3.180 8.638 1.00 0.00 C ATOM 595 O ALA A 40 9.086 2.200 8.371 1.00 0.00 O ATOM 596 CB ALA A 40 6.118 2.505 7.851 1.00 0.00 C ATOM 0 H ALA A 40 5.914 4.829 8.823 1.00 0.00 H new ATOM 0 HA ALA A 40 6.884 2.273 9.840 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.549 1.573 7.485 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.088 2.331 8.162 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.136 3.250 7.056 1.00 0.00 H new ATOM 602 N GLY A 41 8.841 4.428 8.587 1.00 0.00 N ATOM 603 CA GLY A 41 10.207 4.712 8.186 1.00 0.00 C ATOM 604 C GLY A 41 10.407 4.541 6.694 1.00 0.00 C ATOM 605 O GLY A 41 11.511 4.252 6.230 1.00 0.00 O ATOM 0 H GLY A 41 8.284 5.251 8.817 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.464 5.732 8.472 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.887 4.050 8.721 1.00 0.00 H new ATOM 609 N LEU A 42 9.334 4.731 5.939 1.00 0.00 N ATOM 610 CA LEU A 42 9.362 4.520 4.500 1.00 0.00 C ATOM 611 C LEU A 42 9.358 5.853 3.771 1.00 0.00 C ATOM 612 O LEU A 42 8.760 6.822 4.237 1.00 0.00 O ATOM 613 CB LEU A 42 8.161 3.677 4.061 1.00 0.00 C ATOM 614 CG LEU A 42 8.346 2.161 4.171 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.203 1.440 3.477 1.00 0.00 C ATOM 616 CD2 LEU A 42 9.683 1.733 3.582 1.00 0.00 C ATOM 0 H LEU A 42 8.430 5.032 6.302 1.00 0.00 H new ATOM 0 HA LEU A 42 10.277 3.984 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.298 3.965 4.661 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.925 3.923 3.026 1.00 0.00 H new ATOM 0 HG LEU A 42 8.340 1.891 5.227 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.347 0.363 3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.259 1.718 3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.182 1.721 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 42 9.791 0.652 3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 42 9.724 2.015 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.492 2.225 4.122 1.00 0.00 H new ATOM 628 N THR A 43 10.029 5.897 2.633 1.00 0.00 N ATOM 629 CA THR A 43 10.120 7.112 1.846 1.00 0.00 C ATOM 630 C THR A 43 8.888 7.281 0.955 1.00 0.00 C ATOM 631 O THR A 43 8.086 6.354 0.814 1.00 0.00 O ATOM 632 CB THR A 43 11.393 7.096 0.988 1.00 0.00 C ATOM 633 OG1 THR A 43 11.891 5.752 0.886 1.00 0.00 O ATOM 634 CG2 THR A 43 12.461 7.993 1.599 1.00 0.00 C ATOM 0 H THR A 43 10.522 5.099 2.232 1.00 0.00 H new ATOM 0 HA THR A 43 10.165 7.958 2.532 1.00 0.00 H new ATOM 0 HB THR A 43 11.148 7.471 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.931 5.489 -0.057 1.00 0.00 H new ATOM 0 HG21 THR A 43 13.356 7.969 0.977 1.00 0.00 H new ATOM 0 HG22 THR A 43 12.087 9.015 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.705 7.638 2.600 1.00 0.00 H new ATOM 642 N GLU A 44 8.766 8.461 0.345 1.00 0.00 N ATOM 643 CA GLU A 44 7.597 8.831 -0.453 1.00 0.00 C ATOM 644 C GLU A 44 7.284 7.797 -1.532 1.00 0.00 C ATOM 645 O GLU A 44 6.125 7.430 -1.733 1.00 0.00 O ATOM 646 CB GLU A 44 7.826 10.194 -1.109 1.00 0.00 C ATOM 647 CG GLU A 44 6.862 11.269 -0.642 1.00 0.00 C ATOM 648 CD GLU A 44 6.392 12.163 -1.772 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.131 12.313 -2.773 1.00 0.00 O ATOM 650 OE2 GLU A 44 5.283 12.726 -1.660 1.00 0.00 O ATOM 0 H GLU A 44 9.478 9.190 0.391 1.00 0.00 H new ATOM 0 HA GLU A 44 6.744 8.876 0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 44 8.846 10.519 -0.903 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.739 10.086 -2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.998 10.798 -0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.346 11.879 0.121 1.00 0.00 H new ATOM 657 N GLU A 45 8.317 7.333 -2.224 1.00 0.00 N ATOM 658 CA GLU A 45 8.134 6.381 -3.316 1.00 0.00 C ATOM 659 C GLU A 45 7.576 5.054 -2.811 1.00 0.00 C ATOM 660 O GLU A 45 6.651 4.498 -3.404 1.00 0.00 O ATOM 661 CB GLU A 45 9.451 6.140 -4.060 1.00 0.00 C ATOM 662 CG GLU A 45 10.689 6.567 -3.292 1.00 0.00 C ATOM 663 CD GLU A 45 11.607 5.406 -2.977 1.00 0.00 C ATOM 664 OE1 GLU A 45 11.895 4.605 -3.888 1.00 0.00 O ATOM 665 OE2 GLU A 45 12.050 5.292 -1.811 1.00 0.00 O ATOM 0 H GLU A 45 9.287 7.598 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 45 7.413 6.818 -4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.532 5.079 -4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.423 6.677 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.235 7.310 -3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.387 7.049 -2.362 1.00 0.00 H new ATOM 672 N GLN A 46 8.120 4.570 -1.697 1.00 0.00 N ATOM 673 CA GLN A 46 7.752 3.261 -1.161 1.00 0.00 C ATOM 674 C GLN A 46 6.268 3.195 -0.817 1.00 0.00 C ATOM 675 O GLN A 46 5.565 2.275 -1.238 1.00 0.00 O ATOM 676 CB GLN A 46 8.579 2.938 0.085 1.00 0.00 C ATOM 677 CG GLN A 46 10.053 3.275 -0.058 1.00 0.00 C ATOM 678 CD GLN A 46 10.850 2.165 -0.714 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.595 0.984 -0.496 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.822 2.542 -1.526 1.00 0.00 N ATOM 0 H GLN A 46 8.820 5.067 -1.146 1.00 0.00 H new ATOM 0 HA GLN A 46 7.960 2.523 -1.936 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.170 3.486 0.934 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.478 1.877 0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.157 4.187 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.471 3.482 0.927 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.002 3.534 -1.680 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.393 1.841 -1.998 1.00 0.00 H new ATOM 689 N THR A 47 5.796 4.177 -0.059 1.00 0.00 N ATOM 690 CA THR A 47 4.415 4.191 0.394 1.00 0.00 C ATOM 691 C THR A 47 3.447 4.302 -0.781 1.00 0.00 C ATOM 692 O THR A 47 2.480 3.548 -0.867 1.00 0.00 O ATOM 693 CB THR A 47 4.164 5.354 1.368 1.00 0.00 C ATOM 694 OG1 THR A 47 5.394 6.038 1.626 1.00 0.00 O ATOM 695 CG2 THR A 47 3.579 4.849 2.677 1.00 0.00 C ATOM 0 H THR A 47 6.351 4.973 0.254 1.00 0.00 H new ATOM 0 HA THR A 47 4.239 3.247 0.910 1.00 0.00 H new ATOM 0 HB THR A 47 3.449 6.038 0.911 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.203 6.937 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.411 5.691 3.349 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.632 4.345 2.482 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.274 4.149 3.140 1.00 0.00 H new ATOM 703 N GLN A 48 3.724 5.232 -1.691 1.00 0.00 N ATOM 704 CA GLN A 48 2.853 5.461 -2.836 1.00 0.00 C ATOM 705 C GLN A 48 2.792 4.231 -3.732 1.00 0.00 C ATOM 706 O GLN A 48 1.711 3.773 -4.107 1.00 0.00 O ATOM 707 CB GLN A 48 3.347 6.655 -3.651 1.00 0.00 C ATOM 708 CG GLN A 48 3.089 7.994 -2.992 1.00 0.00 C ATOM 709 CD GLN A 48 3.679 9.145 -3.777 1.00 0.00 C ATOM 710 OE1 GLN A 48 2.964 9.912 -4.420 1.00 0.00 O ATOM 711 NE2 GLN A 48 4.991 9.269 -3.730 1.00 0.00 N ATOM 0 H GLN A 48 4.544 5.838 -1.656 1.00 0.00 H new ATOM 0 HA GLN A 48 1.853 5.669 -2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 48 4.418 6.546 -3.825 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.863 6.642 -4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.014 8.143 -2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 48 3.511 7.989 -1.987 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.546 8.610 -3.184 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.451 10.024 -4.240 1.00 0.00 H new ATOM 720 N LYS A 49 3.962 3.696 -4.062 1.00 0.00 N ATOM 721 CA LYS A 49 4.057 2.558 -4.967 1.00 0.00 C ATOM 722 C LYS A 49 3.302 1.351 -4.420 1.00 0.00 C ATOM 723 O LYS A 49 2.526 0.723 -5.140 1.00 0.00 O ATOM 724 CB LYS A 49 5.522 2.193 -5.217 1.00 0.00 C ATOM 725 CG LYS A 49 5.714 1.050 -6.204 1.00 0.00 C ATOM 726 CD LYS A 49 5.668 1.538 -7.643 1.00 0.00 C ATOM 727 CE LYS A 49 5.804 0.387 -8.630 1.00 0.00 C ATOM 728 NZ LYS A 49 4.588 0.231 -9.474 1.00 0.00 N ATOM 0 H LYS A 49 4.860 4.034 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 49 3.597 2.846 -5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.047 3.073 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.986 1.922 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.670 0.563 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.938 0.300 -6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.728 2.061 -7.820 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.470 2.257 -7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.670 0.558 -9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.988 -0.539 -8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.722 -0.563 -10.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.765 0.042 -8.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.426 1.105 -10.014 1.00 0.00 H new ATOM 742 N TRP A 50 3.518 1.040 -3.146 1.00 0.00 N ATOM 743 CA TRP A 50 2.896 -0.127 -2.542 1.00 0.00 C ATOM 744 C TRP A 50 1.380 0.039 -2.445 1.00 0.00 C ATOM 745 O TRP A 50 0.632 -0.829 -2.893 1.00 0.00 O ATOM 746 CB TRP A 50 3.488 -0.413 -1.157 1.00 0.00 C ATOM 747 CG TRP A 50 2.934 -1.664 -0.539 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.416 -2.935 -0.669 1.00 0.00 C ATOM 749 CD2 TRP A 50 1.778 -1.760 0.294 1.00 0.00 C ATOM 750 NE1 TRP A 50 2.626 -3.811 0.031 1.00 0.00 N ATOM 751 CE2 TRP A 50 1.614 -3.114 0.630 1.00 0.00 C ATOM 752 CE3 TRP A 50 0.863 -0.828 0.785 1.00 0.00 C ATOM 753 CZ2 TRP A 50 0.572 -3.559 1.434 1.00 0.00 C ATOM 754 CZ3 TRP A 50 -0.166 -1.267 1.579 1.00 0.00 C ATOM 755 CH2 TRP A 50 -0.310 -2.624 1.897 1.00 0.00 C ATOM 0 H TRP A 50 4.115 1.577 -2.518 1.00 0.00 H new ATOM 0 HA TRP A 50 3.105 -0.978 -3.190 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.571 -0.502 -1.240 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.288 0.432 -0.499 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.291 -3.210 -1.239 1.00 0.00 H new ATOM 0 HE1 TRP A 50 2.770 -4.819 0.094 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.963 0.220 0.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.463 -4.604 1.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.878 -0.553 1.966 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -1.134 -2.937 2.520 1.00 0.00 H new ATOM 766 N PHE A 51 0.925 1.155 -1.870 1.00 0.00 N ATOM 767 CA PHE A 51 -0.509 1.385 -1.677 1.00 0.00 C ATOM 768 C PHE A 51 -1.250 1.287 -3.009 1.00 0.00 C ATOM 769 O PHE A 51 -2.295 0.639 -3.109 1.00 0.00 O ATOM 770 CB PHE A 51 -0.757 2.760 -1.052 1.00 0.00 C ATOM 771 CG PHE A 51 -0.805 2.750 0.452 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.357 2.873 1.191 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.014 2.636 1.129 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.323 2.877 2.572 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.055 2.638 2.511 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.885 2.764 3.234 1.00 0.00 C ATOM 0 H PHE A 51 1.524 1.909 -1.532 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.885 0.617 -1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.030 3.442 -1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.699 3.156 -1.433 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.305 2.967 0.681 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.933 2.545 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.240 2.968 3.134 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.000 2.541 3.024 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.914 2.774 4.314 1.00 0.00 H new ATOM 786 N LYS A 52 -0.683 1.915 -4.033 1.00 0.00 N ATOM 787 CA LYS A 52 -1.276 1.915 -5.366 1.00 0.00 C ATOM 788 C LYS A 52 -1.216 0.525 -5.999 1.00 0.00 C ATOM 789 O LYS A 52 -2.103 0.144 -6.762 1.00 0.00 O ATOM 790 CB LYS A 52 -0.556 2.927 -6.261 1.00 0.00 C ATOM 791 CG LYS A 52 -1.460 3.590 -7.285 1.00 0.00 C ATOM 792 CD LYS A 52 -0.950 4.969 -7.668 1.00 0.00 C ATOM 793 CE LYS A 52 0.359 4.893 -8.439 1.00 0.00 C ATOM 794 NZ LYS A 52 0.149 5.053 -9.902 1.00 0.00 N ATOM 0 H LYS A 52 0.192 2.434 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.324 2.199 -5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.106 3.697 -5.634 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.259 2.423 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.523 2.964 -8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.469 3.673 -6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.700 5.478 -8.274 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.807 5.567 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.036 5.669 -8.082 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.841 3.935 -8.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.064 4.995 -10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.477 4.298 -10.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.287 5.978 -10.091 1.00 0.00 H new ATOM 808 N GLN A 53 -0.169 -0.229 -5.681 1.00 0.00 N ATOM 809 CA GLN A 53 0.006 -1.568 -6.234 1.00 0.00 C ATOM 810 C GLN A 53 -1.041 -2.522 -5.664 1.00 0.00 C ATOM 811 O GLN A 53 -1.570 -3.378 -6.374 1.00 0.00 O ATOM 812 CB GLN A 53 1.438 -2.074 -5.968 1.00 0.00 C ATOM 813 CG GLN A 53 1.534 -3.335 -5.115 1.00 0.00 C ATOM 814 CD GLN A 53 2.887 -4.013 -5.233 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.928 -3.359 -5.206 1.00 0.00 O ATOM 816 NE2 GLN A 53 2.884 -5.329 -5.366 1.00 0.00 N ATOM 0 H GLN A 53 0.571 0.064 -5.043 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.138 -1.527 -7.314 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.922 -2.265 -6.926 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.002 -1.280 -5.478 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.349 -3.079 -4.072 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.753 -4.034 -5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.000 -5.838 -5.384 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.766 -5.835 -5.450 1.00 0.00 H new ATOM 825 N ARG A 54 -1.362 -2.347 -4.389 1.00 0.00 N ATOM 826 CA ARG A 54 -2.341 -3.201 -3.733 1.00 0.00 C ATOM 827 C ARG A 54 -3.745 -2.873 -4.214 1.00 0.00 C ATOM 828 O ARG A 54 -4.612 -3.738 -4.238 1.00 0.00 O ATOM 829 CB ARG A 54 -2.262 -3.052 -2.216 1.00 0.00 C ATOM 830 CG ARG A 54 -0.866 -3.254 -1.662 1.00 0.00 C ATOM 831 CD ARG A 54 -0.418 -4.704 -1.761 1.00 0.00 C ATOM 832 NE ARG A 54 -1.104 -5.551 -0.791 1.00 0.00 N ATOM 833 CZ ARG A 54 -1.766 -6.667 -1.111 1.00 0.00 C ATOM 834 NH1 ARG A 54 -1.759 -7.118 -2.360 1.00 0.00 N ATOM 835 NH2 ARG A 54 -2.429 -7.337 -0.179 1.00 0.00 N ATOM 0 H ARG A 54 -0.960 -1.625 -3.791 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.112 -4.234 -3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.615 -2.059 -1.937 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.936 -3.772 -1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.165 -2.620 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.840 -2.937 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.610 -5.076 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.658 -4.764 -1.599 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.077 -5.275 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.246 -6.612 -3.082 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.266 -7.970 -2.597 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.434 -7.001 0.784 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.934 -8.189 -0.425 1.00 0.00 H new ATOM 849 N LEU A 55 -3.961 -1.622 -4.605 1.00 0.00 N ATOM 850 CA LEU A 55 -5.244 -1.207 -5.164 1.00 0.00 C ATOM 851 C LEU A 55 -5.522 -1.970 -6.454 1.00 0.00 C ATOM 852 O LEU A 55 -6.663 -2.323 -6.757 1.00 0.00 O ATOM 853 CB LEU A 55 -5.246 0.298 -5.438 1.00 0.00 C ATOM 854 CG LEU A 55 -5.631 1.176 -4.247 1.00 0.00 C ATOM 855 CD1 LEU A 55 -5.118 2.594 -4.448 1.00 0.00 C ATOM 856 CD2 LEU A 55 -7.138 1.171 -4.049 1.00 0.00 C ATOM 0 H LEU A 55 -3.266 -0.878 -4.546 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.027 -1.431 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.253 0.590 -5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.936 0.501 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.168 0.768 -3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.400 3.208 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.032 2.578 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.554 3.014 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.395 1.801 -3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.624 1.557 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.477 0.152 -3.862 1.00 0.00 H new ATOM 868 N ALA A 56 -4.464 -2.220 -7.210 1.00 0.00 N ATOM 869 CA ALA A 56 -4.564 -2.986 -8.442 1.00 0.00 C ATOM 870 C ALA A 56 -4.745 -4.475 -8.150 1.00 0.00 C ATOM 871 O ALA A 56 -5.584 -5.143 -8.758 1.00 0.00 O ATOM 872 CB ALA A 56 -3.330 -2.753 -9.300 1.00 0.00 C ATOM 0 H ALA A 56 -3.521 -1.901 -6.990 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.443 -2.646 -8.989 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.413 -3.330 -10.221 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.250 -1.693 -9.542 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.442 -3.068 -8.753 1.00 0.00 H new ATOM 878 N GLU A 57 -3.959 -4.984 -7.206 1.00 0.00 N ATOM 879 CA GLU A 57 -3.979 -6.404 -6.862 1.00 0.00 C ATOM 880 C GLU A 57 -5.282 -6.800 -6.174 1.00 0.00 C ATOM 881 O GLU A 57 -5.818 -7.879 -6.426 1.00 0.00 O ATOM 882 CB GLU A 57 -2.798 -6.741 -5.954 1.00 0.00 C ATOM 883 CG GLU A 57 -1.451 -6.651 -6.649 1.00 0.00 C ATOM 884 CD GLU A 57 -0.291 -6.696 -5.680 1.00 0.00 C ATOM 885 OE1 GLU A 57 -0.464 -6.284 -4.517 1.00 0.00 O ATOM 886 OE2 GLU A 57 0.802 -7.153 -6.077 1.00 0.00 O ATOM 0 H GLU A 57 -3.296 -4.431 -6.662 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.902 -6.968 -7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.803 -6.064 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.928 -7.750 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.358 -7.472 -7.360 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.404 -5.726 -7.223 1.00 0.00 H new