USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 15 GLN : amide:sc= 0.955 K(o=1.6,f=-0.35) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= 0.607 USER MOD Single : A 13 GLN : amide:sc=-0.00131 K(o=-0.0013,f=-0.76) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00721 USER MOD Single : A 26 GLN : amide:sc= -1.82! C(o=-1.8!,f=-6.6!) USER MOD Single : A 29 CYS SG : rot 83:sc= 0.158 USER MOD Single : A 32 GLN : amide:sc= -1.57! K(o=-1.6!,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.285 X(o=-0.28,f=-0.14) USER MOD Single : A 38 SER OG : rot 19:sc= 1.06 USER MOD Single : A 39 TYR OH : rot 120:sc= 0.818 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.109 -5.705 5.255 1.00 0.00 N ATOM 106 CA ARG A 6 11.860 -6.152 4.668 1.00 0.00 C ATOM 107 C ARG A 6 10.746 -6.123 5.710 1.00 0.00 C ATOM 108 O ARG A 6 9.575 -6.049 5.360 1.00 0.00 O ATOM 109 CB ARG A 6 11.992 -7.561 4.084 1.00 0.00 C ATOM 110 CG ARG A 6 10.842 -7.932 3.160 1.00 0.00 C ATOM 111 CD ARG A 6 10.913 -9.383 2.707 1.00 0.00 C ATOM 112 NE ARG A 6 12.192 -9.721 2.077 1.00 0.00 N ATOM 113 CZ ARG A 6 12.400 -9.743 0.758 1.00 0.00 C ATOM 114 NH1 ARG A 6 11.469 -9.306 -0.079 1.00 0.00 N ATOM 115 NH2 ARG A 6 13.560 -10.173 0.276 1.00 0.00 N ATOM 0 HA ARG A 6 11.610 -5.470 3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.930 -7.634 3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.043 -8.283 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.896 -7.759 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.855 -7.280 2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.753 -10.035 3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.104 -9.579 2.003 1.00 0.00 H new ATOM 0 HE ARG A 6 12.976 -9.955 2.686 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.585 -8.949 0.283 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.637 -9.327 -1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.292 -10.487 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.719 -10.190 -0.731 1.00 0.00 H new ATOM 129 N ASP A 7 11.114 -6.168 6.991 1.00 0.00 N ATOM 130 CA ASP A 7 10.131 -6.119 8.080 1.00 0.00 C ATOM 131 C ASP A 7 9.243 -4.887 7.959 1.00 0.00 C ATOM 132 O ASP A 7 8.024 -4.999 7.814 1.00 0.00 O ATOM 133 CB ASP A 7 10.818 -6.112 9.451 1.00 0.00 C ATOM 134 CG ASP A 7 11.265 -7.486 9.901 1.00 0.00 C ATOM 135 OD1 ASP A 7 12.256 -8.004 9.352 1.00 0.00 O ATOM 136 OD2 ASP A 7 10.632 -8.043 10.823 1.00 0.00 O ATOM 0 H ASP A 7 12.083 -6.238 7.302 1.00 0.00 H new ATOM 0 HA ASP A 7 9.516 -7.015 7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.683 -5.450 9.413 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.133 -5.699 10.191 1.00 0.00 H new ATOM 141 N ARG A 8 9.868 -3.716 7.996 1.00 0.00 N ATOM 142 CA ARG A 8 9.137 -2.452 7.936 1.00 0.00 C ATOM 143 C ARG A 8 8.427 -2.276 6.597 1.00 0.00 C ATOM 144 O ARG A 8 7.348 -1.694 6.535 1.00 0.00 O ATOM 145 CB ARG A 8 10.079 -1.269 8.203 1.00 0.00 C ATOM 146 CG ARG A 8 11.332 -1.258 7.333 1.00 0.00 C ATOM 147 CD ARG A 8 12.243 -0.089 7.679 1.00 0.00 C ATOM 148 NE ARG A 8 11.712 1.191 7.199 1.00 0.00 N ATOM 149 CZ ARG A 8 11.476 2.247 7.984 1.00 0.00 C ATOM 150 NH1 ARG A 8 11.630 2.147 9.297 1.00 0.00 N ATOM 151 NH2 ARG A 8 11.066 3.397 7.453 1.00 0.00 N ATOM 0 H ARG A 8 10.880 -3.614 8.067 1.00 0.00 H new ATOM 0 HA ARG A 8 8.375 -2.476 8.715 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.532 -0.340 8.043 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.378 -1.287 9.251 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.875 -2.194 7.464 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.046 -1.199 6.283 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.376 -0.042 8.760 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.228 -0.257 7.244 1.00 0.00 H new ATOM 0 HE ARG A 8 11.510 1.281 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.929 1.263 9.710 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.450 2.954 9.895 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.931 3.474 6.445 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.887 4.201 8.054 1.00 0.00 H new ATOM 165 N LEU A 9 9.018 -2.805 5.534 1.00 0.00 N ATOM 166 CA LEU A 9 8.444 -2.668 4.199 1.00 0.00 C ATOM 167 C LEU A 9 7.286 -3.639 3.987 1.00 0.00 C ATOM 168 O LEU A 9 6.312 -3.314 3.313 1.00 0.00 O ATOM 169 CB LEU A 9 9.521 -2.870 3.131 1.00 0.00 C ATOM 170 CG LEU A 9 10.447 -1.671 2.921 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.576 -2.029 1.967 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.657 -0.484 2.396 1.00 0.00 C ATOM 0 H LEU A 9 9.891 -3.331 5.568 1.00 0.00 H new ATOM 0 HA LEU A 9 8.047 -1.657 4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.126 -3.735 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.035 -3.106 2.184 1.00 0.00 H new ATOM 0 HG LEU A 9 10.887 -1.398 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.224 -1.164 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.155 -2.854 2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.159 -2.326 1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.327 0.363 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.193 -0.747 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.883 -0.215 3.115 1.00 0.00 H new ATOM 184 N GLU A 10 7.383 -4.822 4.570 1.00 0.00 N ATOM 185 CA GLU A 10 6.316 -5.806 4.473 1.00 0.00 C ATOM 186 C GLU A 10 5.101 -5.337 5.261 1.00 0.00 C ATOM 187 O GLU A 10 3.960 -5.630 4.903 1.00 0.00 O ATOM 188 CB GLU A 10 6.798 -7.163 4.985 1.00 0.00 C ATOM 189 CG GLU A 10 5.764 -8.267 4.861 1.00 0.00 C ATOM 190 CD GLU A 10 6.291 -9.605 5.319 1.00 0.00 C ATOM 191 OE1 GLU A 10 6.406 -9.817 6.544 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.591 -10.457 4.458 1.00 0.00 O ATOM 0 H GLU A 10 8.190 -5.125 5.116 1.00 0.00 H new ATOM 0 HA GLU A 10 6.031 -5.916 3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.692 -7.452 4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.087 -7.064 6.031 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.885 -8.005 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.441 -8.343 3.823 1.00 0.00 H new ATOM 199 N ARG A 11 5.350 -4.578 6.320 1.00 0.00 N ATOM 200 CA ARG A 11 4.270 -4.019 7.110 1.00 0.00 C ATOM 201 C ARG A 11 3.746 -2.780 6.406 1.00 0.00 C ATOM 202 O ARG A 11 2.568 -2.450 6.497 1.00 0.00 O ATOM 203 CB ARG A 11 4.720 -3.679 8.536 1.00 0.00 C ATOM 204 CG ARG A 11 3.552 -3.348 9.452 1.00 0.00 C ATOM 205 CD ARG A 11 4.000 -2.977 10.858 1.00 0.00 C ATOM 206 NE ARG A 11 2.850 -2.759 11.736 1.00 0.00 N ATOM 207 CZ ARG A 11 2.715 -1.719 12.553 1.00 0.00 C ATOM 208 NH1 ARG A 11 3.676 -0.809 12.638 1.00 0.00 N ATOM 209 NH2 ARG A 11 1.618 -1.595 13.289 1.00 0.00 N ATOM 0 H ARG A 11 6.286 -4.338 6.647 1.00 0.00 H new ATOM 0 HA ARG A 11 3.479 -4.763 7.200 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.274 -4.522 8.949 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.405 -2.832 8.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.983 -2.522 9.026 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.880 -4.205 9.503 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.627 -3.771 11.265 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.611 -2.075 10.822 1.00 0.00 H new ATOM 0 HE ARG A 11 2.101 -3.452 11.720 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.521 -0.906 12.076 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.570 -0.012 13.266 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.880 -2.297 13.227 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.512 -0.798 13.917 1.00 0.00 H new ATOM 223 N ALA A 12 4.637 -2.107 5.682 1.00 0.00 N ATOM 224 CA ALA A 12 4.242 -1.013 4.811 1.00 0.00 C ATOM 225 C ALA A 12 3.285 -1.526 3.749 1.00 0.00 C ATOM 226 O ALA A 12 2.378 -0.818 3.316 1.00 0.00 O ATOM 227 CB ALA A 12 5.458 -0.376 4.154 1.00 0.00 C ATOM 0 H ALA A 12 5.638 -2.304 5.684 1.00 0.00 H new ATOM 0 HA ALA A 12 3.743 -0.253 5.412 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.136 0.440 3.507 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.126 0.012 4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.984 -1.124 3.561 1.00 0.00 H new ATOM 233 N GLN A 13 3.480 -2.776 3.351 1.00 0.00 N ATOM 234 CA GLN A 13 2.609 -3.401 2.365 1.00 0.00 C ATOM 235 C GLN A 13 1.196 -3.530 2.929 1.00 0.00 C ATOM 236 O GLN A 13 0.215 -3.160 2.280 1.00 0.00 O ATOM 237 CB GLN A 13 3.142 -4.775 1.971 1.00 0.00 C ATOM 238 CG GLN A 13 2.378 -5.418 0.826 1.00 0.00 C ATOM 239 CD GLN A 13 2.851 -6.827 0.533 1.00 0.00 C ATOM 240 OE1 GLN A 13 3.295 -7.546 1.426 1.00 0.00 O ATOM 241 NE2 GLN A 13 2.765 -7.224 -0.724 1.00 0.00 N ATOM 0 H GLN A 13 4.231 -3.375 3.694 1.00 0.00 H new ATOM 0 HA GLN A 13 2.584 -2.773 1.475 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.191 -4.682 1.690 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.102 -5.434 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.315 -5.438 1.068 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.490 -4.807 -0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.390 -6.594 -1.433 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.074 -8.160 -0.985 1.00 0.00 H new ATOM 250 N SER A 14 1.108 -4.045 4.152 1.00 0.00 N ATOM 251 CA SER A 14 -0.170 -4.172 4.843 1.00 0.00 C ATOM 252 C SER A 14 -0.768 -2.795 5.120 1.00 0.00 C ATOM 253 O SER A 14 -1.981 -2.587 4.989 1.00 0.00 O ATOM 254 CB SER A 14 0.018 -4.935 6.155 1.00 0.00 C ATOM 255 OG SER A 14 0.615 -6.202 5.929 1.00 0.00 O ATOM 0 H SER A 14 1.909 -4.382 4.686 1.00 0.00 H new ATOM 0 HA SER A 14 -0.857 -4.726 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.642 -4.351 6.832 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.947 -5.067 6.644 1.00 0.00 H new ATOM 0 HG SER A 14 0.726 -6.669 6.784 1.00 0.00 H new ATOM 261 N GLN A 15 0.092 -1.856 5.501 1.00 0.00 N ATOM 262 CA GLN A 15 -0.319 -0.482 5.743 1.00 0.00 C ATOM 263 C GLN A 15 -0.918 0.117 4.479 1.00 0.00 C ATOM 264 O GLN A 15 -1.967 0.755 4.519 1.00 0.00 O ATOM 265 CB GLN A 15 0.879 0.356 6.189 1.00 0.00 C ATOM 266 CG GLN A 15 0.515 1.777 6.583 1.00 0.00 C ATOM 267 CD GLN A 15 -0.308 1.830 7.855 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.539 1.781 7.821 1.00 0.00 O ATOM 269 NE2 GLN A 15 0.365 1.941 8.987 1.00 0.00 N ATOM 0 H GLN A 15 1.087 -2.027 5.649 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.071 -0.479 6.532 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.360 -0.135 7.035 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.610 0.388 5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.427 2.359 6.719 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.044 2.244 5.772 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.384 1.978 8.973 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.135 1.989 9.875 1.00 0.00 H new ATOM 278 N GLY A 16 -0.239 -0.107 3.359 1.00 0.00 N ATOM 279 CA GLY A 16 -0.718 0.372 2.079 1.00 0.00 C ATOM 280 C GLY A 16 -2.063 -0.219 1.717 1.00 0.00 C ATOM 281 O GLY A 16 -2.888 0.442 1.087 1.00 0.00 O ATOM 0 H GLY A 16 0.643 -0.617 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.795 1.459 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.007 0.123 1.305 1.00 0.00 H new ATOM 285 N TYR A 17 -2.297 -1.460 2.131 1.00 0.00 N ATOM 286 CA TYR A 17 -3.577 -2.105 1.896 1.00 0.00 C ATOM 287 C TYR A 17 -4.689 -1.353 2.624 1.00 0.00 C ATOM 288 O TYR A 17 -5.730 -1.057 2.040 1.00 0.00 O ATOM 289 CB TYR A 17 -3.539 -3.569 2.342 1.00 0.00 C ATOM 290 CG TYR A 17 -4.777 -4.340 1.946 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.953 -4.776 0.640 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.775 -4.615 2.871 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.089 -5.467 0.266 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.914 -5.305 2.505 1.00 0.00 C ATOM 295 CZ TYR A 17 -7.066 -5.729 1.201 1.00 0.00 C ATOM 296 OH TYR A 17 -8.204 -6.410 0.830 1.00 0.00 O ATOM 0 H TYR A 17 -1.617 -2.035 2.629 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.782 -2.082 0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.663 -4.052 1.909 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.423 -3.610 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.189 -4.572 -0.096 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.659 -4.284 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.211 -5.800 -0.754 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.682 -5.512 3.236 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.791 -6.513 1.608 1.00 0.00 H new ATOM 306 N LYS A 18 -4.456 -1.015 3.891 1.00 0.00 N ATOM 307 CA LYS A 18 -5.424 -0.225 4.650 1.00 0.00 C ATOM 308 C LYS A 18 -5.445 1.207 4.133 1.00 0.00 C ATOM 309 O LYS A 18 -6.418 1.934 4.308 1.00 0.00 O ATOM 310 CB LYS A 18 -5.104 -0.226 6.150 1.00 0.00 C ATOM 311 CG LYS A 18 -6.157 0.483 6.991 1.00 0.00 C ATOM 312 CD LYS A 18 -5.777 0.541 8.462 1.00 0.00 C ATOM 313 CE LYS A 18 -6.905 1.134 9.296 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.545 1.245 10.734 1.00 0.00 N ATOM 0 H LYS A 18 -3.616 -1.272 4.409 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.404 -0.682 4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.008 -1.256 6.493 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.138 0.254 6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.298 1.496 6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.111 -0.033 6.885 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.544 -0.462 8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.875 1.141 8.585 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.159 2.121 8.910 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.795 0.513 9.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.343 1.653 11.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.328 0.301 11.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.712 1.859 10.837 1.00 0.00 H new ATOM 328 N ALA A 19 -4.373 1.598 3.473 1.00 0.00 N ATOM 329 CA ALA A 19 -4.266 2.932 2.914 1.00 0.00 C ATOM 330 C ALA A 19 -5.075 3.021 1.632 1.00 0.00 C ATOM 331 O ALA A 19 -5.453 4.099 1.198 1.00 0.00 O ATOM 332 CB ALA A 19 -2.814 3.302 2.666 1.00 0.00 C ATOM 0 H ALA A 19 -3.558 1.007 3.310 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.670 3.645 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.761 4.307 2.247 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.265 3.272 3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.372 2.593 1.966 1.00 0.00 H new ATOM 338 N GLY A 20 -5.352 1.876 1.039 1.00 0.00 N ATOM 339 CA GLY A 20 -6.227 1.842 -0.107 1.00 0.00 C ATOM 340 C GLY A 20 -7.680 1.854 0.308 1.00 0.00 C ATOM 341 O GLY A 20 -8.575 2.038 -0.517 1.00 0.00 O ATOM 0 H GLY A 20 -4.987 0.969 1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.023 2.700 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.023 0.948 -0.696 1.00 0.00 H new ATOM 345 N LEU A 21 -7.914 1.636 1.594 1.00 0.00 N ATOM 346 CA LEU A 21 -9.259 1.682 2.142 1.00 0.00 C ATOM 347 C LEU A 21 -9.475 3.025 2.824 1.00 0.00 C ATOM 348 O LEU A 21 -10.411 3.764 2.517 1.00 0.00 O ATOM 349 CB LEU A 21 -9.468 0.563 3.175 1.00 0.00 C ATOM 350 CG LEU A 21 -8.673 -0.727 2.942 1.00 0.00 C ATOM 351 CD1 LEU A 21 -8.965 -1.738 4.034 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.979 -1.325 1.582 1.00 0.00 C ATOM 0 H LEU A 21 -7.187 1.425 2.278 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.970 1.547 1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.209 0.952 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.529 0.313 3.200 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.614 -0.472 2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.392 -2.647 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.685 -1.320 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.029 -1.975 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.400 -2.238 1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.042 -1.557 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.715 -0.610 0.803 1.00 0.00 H new ATOM 364 N ASN A 22 -8.571 3.325 3.738 1.00 0.00 N ATOM 365 CA ASN A 22 -8.662 4.504 4.578 1.00 0.00 C ATOM 366 C ASN A 22 -7.769 5.631 4.088 1.00 0.00 C ATOM 367 O ASN A 22 -8.131 6.802 4.194 1.00 0.00 O ATOM 368 CB ASN A 22 -8.247 4.149 6.000 1.00 0.00 C ATOM 369 CG ASN A 22 -9.366 3.538 6.818 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.249 2.865 6.288 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.329 3.759 8.122 1.00 0.00 N ATOM 0 H ASN A 22 -7.747 2.753 3.919 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.697 4.845 4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.411 3.451 5.963 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.889 5.048 6.502 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.050 3.365 8.727 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.579 4.323 8.523 1.00 0.00 H new ATOM 378 N GLY A 23 -6.607 5.282 3.541 1.00 0.00 N ATOM 379 CA GLY A 23 -5.595 6.289 3.264 1.00 0.00 C ATOM 380 C GLY A 23 -5.897 7.069 2.008 1.00 0.00 C ATOM 381 O GLY A 23 -5.374 8.166 1.806 1.00 0.00 O ATOM 0 H GLY A 23 -6.349 4.329 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.527 6.975 4.108 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.622 5.807 3.165 1.00 0.00 H new ATOM 385 N ARG A 24 -6.747 6.480 1.174 1.00 0.00 N ATOM 386 CA ARG A 24 -7.184 7.072 -0.088 1.00 0.00 C ATOM 387 C ARG A 24 -6.053 7.177 -1.113 1.00 0.00 C ATOM 388 O ARG A 24 -6.059 6.479 -2.123 1.00 0.00 O ATOM 389 CB ARG A 24 -7.812 8.441 0.157 1.00 0.00 C ATOM 390 CG ARG A 24 -8.306 9.122 -1.105 1.00 0.00 C ATOM 391 CD ARG A 24 -9.058 10.399 -0.780 1.00 0.00 C ATOM 392 NE ARG A 24 -10.172 10.142 0.132 1.00 0.00 N ATOM 393 CZ ARG A 24 -11.446 10.374 -0.163 1.00 0.00 C ATOM 394 NH1 ARG A 24 -11.778 10.897 -1.336 1.00 0.00 N ATOM 395 NH2 ARG A 24 -12.386 10.087 0.723 1.00 0.00 N ATOM 0 H ARG A 24 -7.158 5.565 1.357 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.933 6.402 -0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.647 8.329 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.079 9.085 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.460 9.350 -1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.957 8.444 -1.657 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.376 11.121 -0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.434 10.846 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.957 9.760 1.053 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.053 11.123 -2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.758 11.073 -1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.131 9.690 1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.366 10.263 0.502 1.00 0.00 H new ATOM 409 N SER A 25 -5.083 8.030 -0.838 1.00 0.00 N ATOM 410 CA SER A 25 -4.077 8.388 -1.826 1.00 0.00 C ATOM 411 C SER A 25 -2.695 7.831 -1.492 1.00 0.00 C ATOM 412 O SER A 25 -2.470 7.274 -0.418 1.00 0.00 O ATOM 413 CB SER A 25 -4.000 9.905 -1.929 1.00 0.00 C ATOM 414 OG SER A 25 -5.243 10.455 -2.337 1.00 0.00 O ATOM 0 H SER A 25 -4.969 8.490 0.065 1.00 0.00 H new ATOM 0 HA SER A 25 -4.379 7.947 -2.776 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.713 10.324 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.224 10.185 -2.641 1.00 0.00 H new ATOM 0 HG SER A 25 -5.166 11.430 -2.393 1.00 0.00 H new ATOM 420 N GLN A 26 -1.767 8.023 -2.425 1.00 0.00 N ATOM 421 CA GLN A 26 -0.382 7.595 -2.258 1.00 0.00 C ATOM 422 C GLN A 26 0.357 8.585 -1.370 1.00 0.00 C ATOM 423 O GLN A 26 1.453 8.315 -0.877 1.00 0.00 O ATOM 424 CB GLN A 26 0.303 7.521 -3.619 1.00 0.00 C ATOM 425 CG GLN A 26 -0.529 6.812 -4.673 1.00 0.00 C ATOM 426 CD GLN A 26 0.085 6.892 -6.061 1.00 0.00 C ATOM 427 OE1 GLN A 26 1.304 6.991 -6.215 1.00 0.00 O ATOM 428 NE2 GLN A 26 -0.755 6.847 -7.081 1.00 0.00 N ATOM 0 H GLN A 26 -1.954 8.480 -3.318 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.366 6.610 -1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.526 8.532 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.256 7.004 -3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.647 5.765 -4.393 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.527 7.250 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.758 6.765 -6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.400 6.895 -8.036 1.00 0.00 H new ATOM 437 N GLU A 27 -0.269 9.741 -1.185 1.00 0.00 N ATOM 438 CA GLU A 27 0.255 10.813 -0.347 1.00 0.00 C ATOM 439 C GLU A 27 0.497 10.319 1.080 1.00 0.00 C ATOM 440 O GLU A 27 1.285 10.895 1.830 1.00 0.00 O ATOM 441 CB GLU A 27 -0.762 11.953 -0.312 1.00 0.00 C ATOM 442 CG GLU A 27 -0.152 13.329 -0.140 1.00 0.00 C ATOM 443 CD GLU A 27 0.113 14.000 -1.469 1.00 0.00 C ATOM 444 OE1 GLU A 27 -0.819 14.636 -2.008 1.00 0.00 O ATOM 445 OE2 GLU A 27 1.244 13.892 -1.987 1.00 0.00 O ATOM 0 H GLU A 27 -1.166 9.963 -1.618 1.00 0.00 H new ATOM 0 HA GLU A 27 1.203 11.154 -0.764 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.339 11.938 -1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.462 11.774 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.822 13.951 0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.781 13.245 0.417 1.00 0.00 H new ATOM 452 N ALA A 28 -0.183 9.240 1.435 1.00 0.00 N ATOM 453 CA ALA A 28 -0.177 8.727 2.794 1.00 0.00 C ATOM 454 C ALA A 28 0.957 7.726 3.028 1.00 0.00 C ATOM 455 O ALA A 28 0.850 6.857 3.897 1.00 0.00 O ATOM 456 CB ALA A 28 -1.521 8.081 3.079 1.00 0.00 C ATOM 0 H ALA A 28 -0.754 8.696 0.788 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.007 9.560 3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.529 7.692 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.312 8.823 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.688 7.264 2.377 1.00 0.00 H new ATOM 462 N CYS A 29 2.042 7.856 2.267 1.00 0.00 N ATOM 463 CA CYS A 29 3.185 6.952 2.405 1.00 0.00 C ATOM 464 C CYS A 29 4.372 7.657 3.070 1.00 0.00 C ATOM 465 O CYS A 29 5.214 8.247 2.394 1.00 0.00 O ATOM 466 CB CYS A 29 3.605 6.406 1.037 1.00 0.00 C ATOM 467 SG CYS A 29 4.917 5.158 1.106 1.00 0.00 S ATOM 0 H CYS A 29 2.155 8.574 1.552 1.00 0.00 H new ATOM 0 HA CYS A 29 2.877 6.123 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.733 5.973 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.941 7.236 0.415 1.00 0.00 H new ATOM 0 HG CYS A 29 4.396 3.994 1.356 1.00 0.00 H new ATOM 473 N PRO A 30 4.437 7.628 4.412 1.00 0.00 N ATOM 474 CA PRO A 30 5.492 8.287 5.185 1.00 0.00 C ATOM 475 C PRO A 30 6.620 7.347 5.646 1.00 0.00 C ATOM 476 O PRO A 30 7.205 7.558 6.708 1.00 0.00 O ATOM 477 CB PRO A 30 4.696 8.765 6.394 1.00 0.00 C ATOM 478 CG PRO A 30 3.717 7.661 6.646 1.00 0.00 C ATOM 479 CD PRO A 30 3.440 7.009 5.306 1.00 0.00 C ATOM 0 HA PRO A 30 6.013 9.051 4.608 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.342 8.930 7.257 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.189 9.708 6.190 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.124 6.937 7.352 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.798 8.051 7.084 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.560 5.927 5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.422 7.202 4.968 1.00 0.00 H new ATOM 487 N TYR A 31 6.940 6.326 4.856 1.00 0.00 N ATOM 488 CA TYR A 31 7.922 5.328 5.290 1.00 0.00 C ATOM 489 C TYR A 31 9.244 5.425 4.525 1.00 0.00 C ATOM 490 O TYR A 31 10.315 5.212 5.095 1.00 0.00 O ATOM 491 CB TYR A 31 7.350 3.917 5.140 1.00 0.00 C ATOM 492 CG TYR A 31 6.168 3.642 6.042 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.253 3.868 7.409 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.971 3.166 5.527 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.177 3.622 8.239 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.891 2.920 6.350 1.00 0.00 C ATOM 497 CZ TYR A 31 3.999 3.147 7.705 1.00 0.00 C ATOM 498 OH TYR A 31 2.921 2.910 8.527 1.00 0.00 O ATOM 0 H TYR A 31 6.545 6.166 3.929 1.00 0.00 H new ATOM 0 HA TYR A 31 8.133 5.537 6.339 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.048 3.765 4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.135 3.192 5.353 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.175 4.242 7.830 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.883 2.985 4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.258 3.801 9.301 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.965 2.551 5.934 1.00 0.00 H new ATOM 0 HH TYR A 31 2.949 3.525 9.289 1.00 0.00 H new ATOM 508 N GLN A 32 9.153 5.735 3.243 1.00 0.00 N ATOM 509 CA GLN A 32 10.309 5.759 2.346 1.00 0.00 C ATOM 510 C GLN A 32 9.788 6.168 0.973 1.00 0.00 C ATOM 511 O GLN A 32 8.581 6.356 0.815 1.00 0.00 O ATOM 512 CB GLN A 32 10.968 4.363 2.286 1.00 0.00 C ATOM 513 CG GLN A 32 12.414 4.337 1.798 1.00 0.00 C ATOM 514 CD GLN A 32 13.430 4.598 2.901 1.00 0.00 C ATOM 515 OE1 GLN A 32 14.555 4.104 2.843 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.045 5.355 3.919 1.00 0.00 N ATOM 0 H GLN A 32 8.274 5.979 2.787 1.00 0.00 H new ATOM 0 HA GLN A 32 11.067 6.459 2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.931 3.921 3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.371 3.727 1.632 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.620 3.366 1.347 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.539 5.085 1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.104 5.749 3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.690 5.544 4.687 1.00 0.00 H new ATOM 525 N GLN A 33 10.652 6.319 -0.015 1.00 0.00 N ATOM 526 CA GLN A 33 10.180 6.629 -1.346 1.00 0.00 C ATOM 527 C GLN A 33 10.157 5.404 -2.252 1.00 0.00 C ATOM 528 O GLN A 33 9.103 4.811 -2.472 1.00 0.00 O ATOM 529 CB GLN A 33 11.035 7.717 -1.971 1.00 0.00 C ATOM 530 CG GLN A 33 10.885 9.079 -1.312 1.00 0.00 C ATOM 531 CD GLN A 33 9.470 9.617 -1.404 1.00 0.00 C ATOM 532 OE1 GLN A 33 9.114 10.299 -2.366 1.00 0.00 O ATOM 533 NE2 GLN A 33 8.659 9.342 -0.396 1.00 0.00 N ATOM 0 H GLN A 33 11.664 6.234 0.078 1.00 0.00 H new ATOM 0 HA GLN A 33 9.154 6.983 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.081 7.415 -1.922 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.777 7.805 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.175 9.006 -0.264 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.570 9.784 -1.783 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.989 8.774 0.384 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.703 9.698 -0.399 1.00 0.00 H new ATOM 542 N VAL A 34 11.326 5.007 -2.734 1.00 0.00 N ATOM 543 CA VAL A 34 11.429 3.947 -3.733 1.00 0.00 C ATOM 544 C VAL A 34 10.988 2.605 -3.167 1.00 0.00 C ATOM 545 O VAL A 34 10.080 1.955 -3.697 1.00 0.00 O ATOM 546 CB VAL A 34 12.875 3.830 -4.266 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.021 2.621 -5.179 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.276 5.106 -4.994 1.00 0.00 C ATOM 0 H VAL A 34 12.222 5.404 -2.449 1.00 0.00 H new ATOM 0 HA VAL A 34 10.764 4.215 -4.555 1.00 0.00 H new ATOM 0 HB VAL A 34 13.543 3.692 -3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.047 2.560 -5.541 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.778 1.715 -4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.343 2.721 -6.026 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.297 5.009 -5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.601 5.274 -5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.218 5.950 -4.307 1.00 0.00 H new ATOM 558 N ASP A 35 11.610 2.222 -2.067 1.00 0.00 N ATOM 559 CA ASP A 35 11.382 0.908 -1.478 1.00 0.00 C ATOM 560 C ASP A 35 9.976 0.834 -0.913 1.00 0.00 C ATOM 561 O ASP A 35 9.273 -0.178 -1.044 1.00 0.00 O ATOM 562 CB ASP A 35 12.402 0.628 -0.373 1.00 0.00 C ATOM 563 CG ASP A 35 13.834 0.628 -0.875 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.314 -0.429 -1.328 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.492 1.689 -0.813 1.00 0.00 O ATOM 0 H ASP A 35 12.279 2.801 -1.560 1.00 0.00 H new ATOM 0 HA ASP A 35 11.499 0.154 -2.256 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.297 1.379 0.410 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.182 -0.338 0.081 1.00 0.00 H new ATOM 570 N ALA A 36 9.561 1.932 -0.305 1.00 0.00 N ATOM 571 CA ALA A 36 8.237 2.026 0.268 1.00 0.00 C ATOM 572 C ALA A 36 7.181 1.910 -0.809 1.00 0.00 C ATOM 573 O ALA A 36 6.241 1.152 -0.663 1.00 0.00 O ATOM 574 CB ALA A 36 8.074 3.324 1.025 1.00 0.00 C ATOM 0 H ALA A 36 10.128 2.773 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 36 8.110 1.200 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.071 3.375 1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.810 3.372 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.224 4.163 0.345 1.00 0.00 H new ATOM 580 N ARG A 37 7.346 2.637 -1.901 1.00 0.00 N ATOM 581 CA ARG A 37 6.344 2.642 -2.951 1.00 0.00 C ATOM 582 C ARG A 37 6.139 1.237 -3.520 1.00 0.00 C ATOM 583 O ARG A 37 5.013 0.838 -3.798 1.00 0.00 O ATOM 584 CB ARG A 37 6.738 3.623 -4.051 1.00 0.00 C ATOM 585 CG ARG A 37 5.553 4.173 -4.819 1.00 0.00 C ATOM 586 CD ARG A 37 5.966 5.318 -5.723 1.00 0.00 C ATOM 587 NE ARG A 37 4.815 5.980 -6.341 1.00 0.00 N ATOM 588 CZ ARG A 37 4.861 6.611 -7.512 1.00 0.00 C ATOM 589 NH1 ARG A 37 5.983 6.616 -8.227 1.00 0.00 N ATOM 590 NH2 ARG A 37 3.778 7.222 -7.979 1.00 0.00 N ATOM 0 H ARG A 37 8.158 3.227 -2.082 1.00 0.00 H new ATOM 0 HA ARG A 37 5.396 2.967 -2.521 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.291 4.451 -3.608 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.413 3.125 -4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.104 3.379 -5.416 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.791 4.516 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.535 6.047 -5.146 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.628 4.942 -6.503 1.00 0.00 H new ATOM 0 HE ARG A 37 3.925 5.956 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.812 6.135 -7.878 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.014 7.101 -9.124 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.912 7.207 -7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.812 7.706 -8.876 1.00 0.00 H new ATOM 604 N SER A 38 7.216 0.467 -3.630 1.00 0.00 N ATOM 605 CA SER A 38 7.128 -0.861 -4.208 1.00 0.00 C ATOM 606 C SER A 38 6.387 -1.823 -3.277 1.00 0.00 C ATOM 607 O SER A 38 5.711 -2.743 -3.739 1.00 0.00 O ATOM 608 CB SER A 38 8.525 -1.388 -4.553 1.00 0.00 C ATOM 609 OG SER A 38 9.462 -1.108 -3.522 1.00 0.00 O ATOM 0 H SER A 38 8.151 0.740 -3.328 1.00 0.00 H new ATOM 0 HA SER A 38 6.552 -0.793 -5.131 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.477 -2.464 -4.719 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.864 -0.937 -5.485 1.00 0.00 H new ATOM 0 HG SER A 38 8.983 -0.906 -2.691 1.00 0.00 H new ATOM 615 N TYR A 39 6.505 -1.608 -1.969 1.00 0.00 N ATOM 616 CA TYR A 39 5.801 -2.458 -1.015 1.00 0.00 C ATOM 617 C TYR A 39 4.473 -1.846 -0.567 1.00 0.00 C ATOM 618 O TYR A 39 3.418 -2.465 -0.705 1.00 0.00 O ATOM 619 CB TYR A 39 6.678 -2.767 0.197 1.00 0.00 C ATOM 620 CG TYR A 39 7.359 -4.115 0.111 1.00 0.00 C ATOM 621 CD1 TYR A 39 6.698 -5.263 0.533 1.00 0.00 C ATOM 622 CD2 TYR A 39 8.647 -4.247 -0.396 1.00 0.00 C ATOM 623 CE1 TYR A 39 7.298 -6.504 0.456 1.00 0.00 C ATOM 624 CE2 TYR A 39 9.254 -5.489 -0.477 1.00 0.00 C ATOM 625 CZ TYR A 39 8.574 -6.613 -0.051 1.00 0.00 C ATOM 626 OH TYR A 39 9.171 -7.852 -0.128 1.00 0.00 O ATOM 0 H TYR A 39 7.070 -0.868 -1.552 1.00 0.00 H new ATOM 0 HA TYR A 39 5.576 -3.391 -1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.436 -1.990 0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.066 -2.733 1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 39 5.696 -5.182 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.181 -3.370 -0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 39 6.770 -7.384 0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 39 10.255 -5.578 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 39 9.390 -8.052 -1.062 1.00 0.00 H new ATOM 636 N TRP A 40 4.539 -0.634 -0.049 1.00 0.00 N ATOM 637 CA TRP A 40 3.377 0.069 0.488 1.00 0.00 C ATOM 638 C TRP A 40 2.309 0.258 -0.586 1.00 0.00 C ATOM 639 O TRP A 40 1.146 -0.095 -0.390 1.00 0.00 O ATOM 640 CB TRP A 40 3.829 1.427 1.043 1.00 0.00 C ATOM 641 CG TRP A 40 2.752 2.244 1.688 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.422 2.266 3.011 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.880 3.179 1.042 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.403 3.156 3.230 1.00 0.00 N ATOM 645 CE2 TRP A 40 1.049 3.726 2.037 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.718 3.604 -0.280 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.078 4.677 1.753 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.749 4.549 -0.561 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.060 5.077 0.453 1.00 0.00 C ATOM 0 H TRP A 40 5.406 -0.100 0.014 1.00 0.00 H new ATOM 0 HA TRP A 40 2.937 -0.525 1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.621 1.258 1.773 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.265 2.007 0.229 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.895 1.668 3.776 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.978 3.360 4.134 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.338 3.201 -1.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.547 5.087 2.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.614 4.885 -1.578 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.808 5.815 0.203 1.00 0.00 H new ATOM 660 N LEU A 41 2.714 0.786 -1.738 1.00 0.00 N ATOM 661 CA LEU A 41 1.768 1.078 -2.802 1.00 0.00 C ATOM 662 C LEU A 41 1.372 -0.222 -3.496 1.00 0.00 C ATOM 663 O LEU A 41 0.372 -0.285 -4.213 1.00 0.00 O ATOM 664 CB LEU A 41 2.377 2.083 -3.787 1.00 0.00 C ATOM 665 CG LEU A 41 1.391 3.040 -4.458 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.114 4.288 -4.917 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.710 2.381 -5.641 1.00 0.00 C ATOM 0 H LEU A 41 3.684 1.018 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 41 0.868 1.531 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.124 2.674 -3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.902 1.528 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 41 0.628 3.308 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.405 4.965 -5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.566 4.783 -4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.892 4.016 -5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.015 3.084 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.460 2.084 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.165 1.500 -5.303 1.00 0.00 H new ATOM 679 N GLY A 42 2.156 -1.268 -3.251 1.00 0.00 N ATOM 680 CA GLY A 42 1.812 -2.588 -3.734 1.00 0.00 C ATOM 681 C GLY A 42 0.513 -3.071 -3.130 1.00 0.00 C ATOM 682 O GLY A 42 -0.353 -3.597 -3.833 1.00 0.00 O ATOM 0 H GLY A 42 3.028 -1.221 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.726 -2.569 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.612 -3.287 -3.490 1.00 0.00 H new ATOM 686 N GLY A 43 0.369 -2.867 -1.823 1.00 0.00 N ATOM 687 CA GLY A 43 -0.867 -3.204 -1.147 1.00 0.00 C ATOM 688 C GLY A 43 -1.963 -2.198 -1.443 1.00 0.00 C ATOM 689 O GLY A 43 -3.142 -2.544 -1.480 1.00 0.00 O ATOM 0 H GLY A 43 1.091 -2.473 -1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.192 -4.197 -1.457 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.693 -3.247 -0.072 1.00 0.00 H new ATOM 693 N TRP A 44 -1.557 -0.950 -1.658 1.00 0.00 N ATOM 694 CA TRP A 44 -2.482 0.123 -2.006 1.00 0.00 C ATOM 695 C TRP A 44 -3.235 -0.222 -3.286 1.00 0.00 C ATOM 696 O TRP A 44 -4.470 -0.183 -3.329 1.00 0.00 O ATOM 697 CB TRP A 44 -1.713 1.437 -2.173 1.00 0.00 C ATOM 698 CG TRP A 44 -2.590 2.635 -2.401 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.215 3.387 -1.448 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.924 3.234 -3.663 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.930 4.402 -2.038 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.762 4.333 -3.396 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.601 2.944 -4.990 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.277 5.142 -4.407 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.112 3.748 -5.992 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.939 4.836 -5.695 1.00 0.00 C ATOM 0 H TRP A 44 -0.582 -0.655 -1.596 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.209 0.241 -1.202 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.108 1.607 -1.283 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.025 1.339 -3.012 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.156 3.210 -0.384 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.494 5.094 -1.545 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.963 2.106 -5.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.920 5.980 -4.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.868 3.532 -7.022 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.318 5.447 -6.501 1.00 0.00 H new ATOM 717 N ARG A 45 -2.485 -0.572 -4.329 1.00 0.00 N ATOM 718 CA ARG A 45 -3.085 -1.008 -5.580 1.00 0.00 C ATOM 719 C ARG A 45 -3.908 -2.265 -5.362 1.00 0.00 C ATOM 720 O ARG A 45 -5.021 -2.369 -5.852 1.00 0.00 O ATOM 721 CB ARG A 45 -2.024 -1.286 -6.648 1.00 0.00 C ATOM 722 CG ARG A 45 -1.346 -0.046 -7.206 1.00 0.00 C ATOM 723 CD ARG A 45 -0.457 -0.397 -8.392 1.00 0.00 C ATOM 724 NE ARG A 45 -1.232 -0.944 -9.504 1.00 0.00 N ATOM 725 CZ ARG A 45 -1.105 -2.188 -9.969 1.00 0.00 C ATOM 726 NH1 ARG A 45 -0.244 -3.032 -9.414 1.00 0.00 N ATOM 727 NH2 ARG A 45 -1.850 -2.592 -10.987 1.00 0.00 N ATOM 0 H ARG A 45 -1.465 -0.561 -4.329 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.727 -0.199 -5.929 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.263 -1.940 -6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.489 -1.830 -7.470 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.100 0.678 -7.514 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.749 0.428 -6.427 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.076 0.494 -8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.295 -1.122 -8.081 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.915 -0.335 -9.954 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.328 -2.732 -8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.154 -3.981 -9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.520 -1.952 -11.414 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.754 -3.543 -11.344 1.00 0.00 H new ATOM 741 N ASP A 46 -3.351 -3.204 -4.605 1.00 0.00 N ATOM 742 CA ASP A 46 -3.995 -4.494 -4.378 1.00 0.00 C ATOM 743 C ASP A 46 -5.416 -4.310 -3.863 1.00 0.00 C ATOM 744 O ASP A 46 -6.354 -4.909 -4.390 1.00 0.00 O ATOM 745 CB ASP A 46 -3.184 -5.325 -3.387 1.00 0.00 C ATOM 746 CG ASP A 46 -3.639 -6.768 -3.333 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.127 -7.581 -4.130 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.489 -7.105 -2.484 1.00 0.00 O ATOM 0 H ASP A 46 -2.452 -3.096 -4.136 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.040 -5.021 -5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.130 -5.290 -3.664 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.267 -4.884 -2.394 1.00 0.00 H new ATOM 753 N ALA A 47 -5.569 -3.455 -2.859 1.00 0.00 N ATOM 754 CA ALA A 47 -6.879 -3.165 -2.292 1.00 0.00 C ATOM 755 C ALA A 47 -7.827 -2.619 -3.353 1.00 0.00 C ATOM 756 O ALA A 47 -8.926 -3.153 -3.562 1.00 0.00 O ATOM 757 CB ALA A 47 -6.746 -2.173 -1.147 1.00 0.00 C ATOM 0 H ALA A 47 -4.799 -2.949 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.298 -4.096 -1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.731 -1.964 -0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.107 -2.596 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.304 -1.248 -1.517 1.00 0.00 H new