USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 7 LYS NZ :NH3+ -142:sc= -0.617 (180deg=-1.19) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -128:sc= -0.0408 (180deg=-0.51) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.024 X(o=-0.024,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.606 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 0:sc= 0.768! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.075) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 6 -6.886 7.001 -1.954 1.00 0.00 N ATOM 97 CA ALA A 6 -6.223 7.628 -3.091 1.00 0.00 C ATOM 98 C ALA A 6 -5.724 6.580 -4.079 1.00 0.00 C ATOM 99 O ALA A 6 -5.754 5.383 -3.794 1.00 0.00 O ATOM 100 CB ALA A 6 -5.070 8.498 -2.615 1.00 0.00 C ATOM 0 HA ALA A 6 -6.950 8.257 -3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.584 8.960 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.450 9.275 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.348 7.883 -2.077 1.00 0.00 H new ATOM 106 N LYS A 7 -5.259 7.034 -5.240 1.00 0.00 N ATOM 107 CA LYS A 7 -4.749 6.122 -6.256 1.00 0.00 C ATOM 108 C LYS A 7 -3.229 6.089 -6.228 1.00 0.00 C ATOM 109 O LYS A 7 -2.573 7.129 -6.250 1.00 0.00 O ATOM 110 CB LYS A 7 -5.237 6.535 -7.647 1.00 0.00 C ATOM 111 CG LYS A 7 -4.701 5.655 -8.776 1.00 0.00 C ATOM 112 CD LYS A 7 -3.284 6.046 -9.198 1.00 0.00 C ATOM 113 CE LYS A 7 -3.132 7.549 -9.393 1.00 0.00 C ATOM 114 NZ LYS A 7 -4.274 8.132 -10.151 1.00 0.00 N ATOM 0 H LYS A 7 -5.225 8.020 -5.498 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.127 5.124 -6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.327 6.506 -7.663 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.943 7.568 -7.833 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.707 4.613 -8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.366 5.727 -9.636 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.576 5.707 -8.442 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.030 5.534 -10.126 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.057 8.035 -8.420 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.202 7.753 -9.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.923 8.871 -10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.741 7.385 -10.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.956 8.548 -9.485 1.00 0.00 H new ATOM 128 N TYR A 8 -2.685 4.882 -6.185 1.00 0.00 N ATOM 129 CA TYR A 8 -1.247 4.670 -6.156 1.00 0.00 C ATOM 130 C TYR A 8 -0.908 3.322 -6.765 1.00 0.00 C ATOM 131 O TYR A 8 -1.796 2.518 -7.043 1.00 0.00 O ATOM 132 CB TYR A 8 -0.714 4.766 -4.725 1.00 0.00 C ATOM 133 CG TYR A 8 -0.651 6.186 -4.206 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.259 7.229 -5.035 1.00 0.00 C ATOM 135 CD2 TYR A 8 -0.991 6.484 -2.893 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.207 8.528 -4.573 1.00 0.00 C ATOM 137 CE2 TYR A 8 -0.942 7.783 -2.422 1.00 0.00 C ATOM 138 CZ TYR A 8 -0.550 8.801 -3.266 1.00 0.00 C ATOM 139 OH TYR A 8 -0.499 10.095 -2.801 1.00 0.00 O ATOM 0 H TYR A 8 -3.230 4.020 -6.169 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.768 5.451 -6.746 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.350 4.173 -4.067 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.283 4.327 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.010 7.019 -6.060 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.298 5.689 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.101 9.327 -5.232 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.209 7.999 -1.398 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.773 10.116 -1.860 1.00 0.00 H new ATOM 149 N LYS A 9 0.372 3.075 -6.982 1.00 0.00 N ATOM 150 CA LYS A 9 0.797 1.816 -7.565 1.00 0.00 C ATOM 151 C LYS A 9 1.638 1.026 -6.569 1.00 0.00 C ATOM 152 O LYS A 9 2.629 1.520 -6.032 1.00 0.00 O ATOM 153 CB LYS A 9 1.575 2.073 -8.853 1.00 0.00 C ATOM 154 CG LYS A 9 2.135 0.812 -9.487 1.00 0.00 C ATOM 155 CD LYS A 9 1.432 0.481 -10.794 1.00 0.00 C ATOM 156 CE LYS A 9 -0.037 0.156 -10.572 1.00 0.00 C ATOM 157 NZ LYS A 9 -0.924 1.267 -11.015 1.00 0.00 N ATOM 0 H LYS A 9 1.129 3.724 -6.765 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.084 1.222 -7.808 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.921 2.570 -9.569 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.396 2.758 -8.641 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.202 0.939 -9.670 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.027 -0.023 -8.794 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.519 1.325 -11.479 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.925 -0.367 -11.269 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.294 -0.753 -11.116 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.208 -0.046 -9.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.577 1.518 -10.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.346 2.095 -11.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.470 0.965 -11.847 1.00 0.00 H new ATOM 171 N PHE A 10 1.207 -0.204 -6.321 1.00 0.00 N ATOM 172 CA PHE A 10 1.871 -1.094 -5.379 1.00 0.00 C ATOM 173 C PHE A 10 1.450 -2.535 -5.650 1.00 0.00 C ATOM 174 O PHE A 10 0.578 -2.781 -6.478 1.00 0.00 O ATOM 175 CB PHE A 10 1.514 -0.702 -3.935 1.00 0.00 C ATOM 176 CG PHE A 10 0.542 -1.645 -3.277 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.606 -2.047 -3.942 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.785 -2.138 -2.008 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.494 -2.921 -3.356 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.102 -3.016 -1.415 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.243 -3.407 -2.092 1.00 0.00 C ATOM 0 H PHE A 10 0.386 -0.613 -6.768 1.00 0.00 H new ATOM 0 HA PHE A 10 2.950 -1.006 -5.507 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.428 -0.663 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.090 0.302 -3.934 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.807 -1.669 -4.934 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.675 -1.834 -1.476 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.385 -3.225 -3.886 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.095 -3.397 -0.424 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.937 -4.093 -1.630 1.00 0.00 H new ATOM 191 N THR A 11 2.049 -3.479 -4.936 1.00 0.00 N ATOM 192 CA THR A 11 1.701 -4.885 -5.101 1.00 0.00 C ATOM 193 C THR A 11 1.125 -5.467 -3.808 1.00 0.00 C ATOM 194 O THR A 11 1.811 -5.528 -2.787 1.00 0.00 O ATOM 195 CB THR A 11 2.927 -5.689 -5.534 1.00 0.00 C ATOM 196 OG1 THR A 11 4.100 -5.184 -4.920 1.00 0.00 O ATOM 197 CG2 THR A 11 3.152 -5.678 -7.031 1.00 0.00 C ATOM 0 H THR A 11 2.774 -3.299 -4.241 1.00 0.00 H new ATOM 0 HA THR A 11 0.938 -4.952 -5.876 1.00 0.00 H new ATOM 0 HB THR A 11 2.726 -6.713 -5.220 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.873 -5.712 -5.208 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.037 -6.267 -7.270 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.285 -6.107 -7.532 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.296 -4.652 -7.370 1.00 0.00 H new ATOM 205 N ASP A 12 -0.135 -5.909 -3.864 1.00 0.00 N ATOM 206 CA ASP A 12 -0.802 -6.510 -2.703 1.00 0.00 C ATOM 207 C ASP A 12 0.086 -7.587 -2.080 1.00 0.00 C ATOM 208 O ASP A 12 1.173 -7.873 -2.581 1.00 0.00 O ATOM 209 CB ASP A 12 -2.133 -7.132 -3.129 1.00 0.00 C ATOM 210 CG ASP A 12 -3.239 -6.102 -3.257 1.00 0.00 C ATOM 211 OD1 ASP A 12 -3.185 -5.289 -4.203 1.00 0.00 O ATOM 212 OD2 ASP A 12 -4.158 -6.110 -2.412 1.00 0.00 O ATOM 0 H ASP A 12 -0.715 -5.862 -4.702 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.986 -5.729 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.003 -7.642 -4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.427 -7.888 -2.401 1.00 0.00 H new ATOM 217 N VAL A 13 -0.383 -8.189 -0.997 1.00 0.00 N ATOM 218 CA VAL A 13 0.376 -9.238 -0.324 1.00 0.00 C ATOM 219 C VAL A 13 0.390 -10.525 -1.139 1.00 0.00 C ATOM 220 O VAL A 13 1.165 -11.440 -0.862 1.00 0.00 O ATOM 221 CB VAL A 13 -0.200 -9.537 1.070 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.637 -10.012 0.943 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.653 -10.570 1.794 1.00 0.00 C ATOM 0 H VAL A 13 -1.281 -7.972 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 13 1.396 -8.869 -0.221 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.187 -8.622 1.661 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.040 -10.222 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.236 -9.237 0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.668 -10.919 0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.228 -10.767 2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.674 -11.494 1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.668 -10.189 1.907 1.00 0.00 H new ATOM 233 N ASN A 14 -0.476 -10.591 -2.136 1.00 0.00 N ATOM 234 CA ASN A 14 -0.575 -11.764 -2.985 1.00 0.00 C ATOM 235 C ASN A 14 0.174 -11.565 -4.301 1.00 0.00 C ATOM 236 O ASN A 14 0.347 -12.508 -5.074 1.00 0.00 O ATOM 237 CB ASN A 14 -2.043 -12.060 -3.247 1.00 0.00 C ATOM 238 CG ASN A 14 -2.356 -13.543 -3.195 1.00 0.00 C ATOM 239 OD1 ASN A 14 -2.717 -14.149 -4.204 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.220 -14.135 -2.014 1.00 0.00 N ATOM 0 H ASN A 14 -1.124 -9.841 -2.377 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.113 -12.609 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.653 -11.537 -2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.320 -11.668 -4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.417 -15.131 -1.917 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.918 -13.594 -1.204 1.00 0.00 H new ATOM 247 N GLY A 15 0.619 -10.337 -4.549 1.00 0.00 N ATOM 248 CA GLY A 15 1.347 -10.046 -5.772 1.00 0.00 C ATOM 249 C GLY A 15 0.529 -9.251 -6.774 1.00 0.00 C ATOM 250 O GLY A 15 0.892 -9.167 -7.947 1.00 0.00 O ATOM 0 H GLY A 15 0.489 -9.539 -3.927 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.251 -9.489 -5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.664 -10.982 -6.231 1.00 0.00 H new ATOM 254 N GLU A 16 -0.571 -8.660 -6.315 1.00 0.00 N ATOM 255 CA GLU A 16 -1.428 -7.866 -7.189 1.00 0.00 C ATOM 256 C GLU A 16 -0.727 -6.573 -7.595 1.00 0.00 C ATOM 257 O GLU A 16 0.484 -6.435 -7.419 1.00 0.00 O ATOM 258 CB GLU A 16 -2.755 -7.549 -6.495 1.00 0.00 C ATOM 259 CG GLU A 16 -3.390 -8.751 -5.813 1.00 0.00 C ATOM 260 CD GLU A 16 -4.534 -9.339 -6.615 1.00 0.00 C ATOM 261 OE1 GLU A 16 -4.261 -10.030 -7.620 1.00 0.00 O ATOM 262 OE2 GLU A 16 -5.702 -9.110 -6.240 1.00 0.00 O ATOM 0 H GLU A 16 -0.888 -8.716 -5.347 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.633 -8.449 -8.087 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.590 -6.767 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.453 -7.149 -7.230 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.631 -9.517 -5.654 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.755 -8.455 -4.829 1.00 0.00 H new ATOM 269 N THR A 17 -1.489 -5.630 -8.140 1.00 0.00 N ATOM 270 CA THR A 17 -0.929 -4.354 -8.567 1.00 0.00 C ATOM 271 C THR A 17 -2.009 -3.279 -8.650 1.00 0.00 C ATOM 272 O THR A 17 -2.527 -2.995 -9.730 1.00 0.00 O ATOM 273 CB THR A 17 -0.243 -4.506 -9.926 1.00 0.00 C ATOM 274 OG1 THR A 17 0.223 -5.831 -10.107 1.00 0.00 O ATOM 275 CG2 THR A 17 0.937 -3.576 -10.108 1.00 0.00 C ATOM 0 H THR A 17 -2.493 -5.725 -8.296 1.00 0.00 H new ATOM 0 HA THR A 17 -0.193 -4.045 -7.824 1.00 0.00 H new ATOM 0 HB THR A 17 -1.004 -4.251 -10.664 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.657 -5.908 -10.982 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.377 -3.735 -11.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.602 -2.542 -10.023 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.683 -3.780 -9.340 1.00 0.00 H new ATOM 283 N LYS A 18 -2.356 -2.687 -7.508 1.00 0.00 N ATOM 284 CA LYS A 18 -3.387 -1.652 -7.482 1.00 0.00 C ATOM 285 C LYS A 18 -3.034 -0.505 -6.534 1.00 0.00 C ATOM 286 O LYS A 18 -1.879 -0.326 -6.154 1.00 0.00 O ATOM 287 CB LYS A 18 -4.731 -2.261 -7.083 1.00 0.00 C ATOM 288 CG LYS A 18 -5.836 -1.972 -8.087 1.00 0.00 C ATOM 289 CD LYS A 18 -5.581 -2.667 -9.417 1.00 0.00 C ATOM 290 CE LYS A 18 -5.298 -4.152 -9.233 1.00 0.00 C ATOM 291 NZ LYS A 18 -5.480 -4.914 -10.499 1.00 0.00 N ATOM 0 H LYS A 18 -1.944 -2.903 -6.600 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.454 -1.236 -8.487 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.617 -3.340 -6.977 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.024 -1.873 -6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.792 -2.302 -7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.911 -0.896 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.448 -2.540 -10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.736 -2.195 -9.918 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.278 -4.285 -8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.961 -4.556 -8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.278 -5.920 -10.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.460 -4.808 -10.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.829 -4.546 -11.222 1.00 0.00 H new ATOM 305 N THR A 19 -4.054 0.267 -6.163 1.00 0.00 N ATOM 306 CA THR A 19 -3.888 1.401 -5.261 1.00 0.00 C ATOM 307 C THR A 19 -4.028 0.950 -3.838 1.00 0.00 C ATOM 308 O THR A 19 -5.043 0.368 -3.452 1.00 0.00 O ATOM 309 CB THR A 19 -4.914 2.464 -5.579 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.179 2.136 -5.030 1.00 0.00 O ATOM 311 CG2 THR A 19 -5.071 2.618 -7.056 1.00 0.00 C ATOM 0 H THR A 19 -5.013 0.124 -6.478 1.00 0.00 H new ATOM 0 HA THR A 19 -2.892 1.822 -5.396 1.00 0.00 H new ATOM 0 HB THR A 19 -4.557 3.396 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.116 1.284 -4.551 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.814 3.388 -7.265 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.116 2.907 -7.495 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.398 1.672 -7.488 1.00 0.00 H new ATOM 319 N TRP A 20 -2.985 1.164 -3.074 1.00 0.00 N ATOM 320 CA TRP A 20 -2.983 0.717 -1.713 1.00 0.00 C ATOM 321 C TRP A 20 -2.099 1.584 -0.827 1.00 0.00 C ATOM 322 O TRP A 20 -0.881 1.614 -0.989 1.00 0.00 O ATOM 323 CB TRP A 20 -2.508 -0.717 -1.757 1.00 0.00 C ATOM 324 CG TRP A 20 -2.585 -1.454 -0.457 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.589 -2.267 -0.023 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.592 -1.465 0.564 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.282 -2.770 1.220 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.060 -2.289 1.601 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.354 -0.850 0.698 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.328 -2.513 2.762 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.377 -1.071 1.849 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.114 -1.897 2.870 1.00 0.00 C ATOM 0 H TRP A 20 -2.135 1.642 -3.373 1.00 0.00 H new ATOM 0 HA TRP A 20 -3.977 0.792 -1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.099 -1.256 -2.497 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.474 -0.730 -2.103 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.492 -2.484 -0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.870 -3.399 1.768 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.030 -0.211 -0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.705 -3.150 3.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.342 -0.600 1.964 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.480 -2.049 3.759 1.00 0.00 H new ATOM 343 N THR A 21 -2.722 2.269 0.121 1.00 0.00 N ATOM 344 CA THR A 21 -1.999 3.120 1.055 1.00 0.00 C ATOM 345 C THR A 21 -2.035 2.480 2.437 1.00 0.00 C ATOM 346 O THR A 21 -1.027 2.403 3.139 1.00 0.00 O ATOM 347 CB THR A 21 -2.623 4.520 1.096 1.00 0.00 C ATOM 348 OG1 THR A 21 -1.803 5.413 1.829 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.003 4.548 1.719 1.00 0.00 C ATOM 0 H THR A 21 -3.732 2.252 0.264 1.00 0.00 H new ATOM 0 HA THR A 21 -0.964 3.222 0.729 1.00 0.00 H new ATOM 0 HB THR A 21 -2.709 4.825 0.053 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.217 6.301 1.843 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.383 5.569 1.715 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.674 3.909 1.146 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.946 4.186 2.746 1.00 0.00 H new ATOM 357 N GLY A 22 -3.219 2.006 2.797 1.00 0.00 N ATOM 358 CA GLY A 22 -3.429 1.346 4.067 1.00 0.00 C ATOM 359 C GLY A 22 -4.738 0.576 4.056 1.00 0.00 C ATOM 360 O GLY A 22 -5.682 0.934 4.760 1.00 0.00 O ATOM 0 H GLY A 22 -4.055 2.070 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.602 0.666 4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.441 2.084 4.869 1.00 0.00 H new ATOM 364 N GLN A 23 -4.805 -0.466 3.226 1.00 0.00 N ATOM 365 CA GLN A 23 -6.022 -1.266 3.092 1.00 0.00 C ATOM 366 C GLN A 23 -6.181 -2.248 4.250 1.00 0.00 C ATOM 367 O GLN A 23 -6.981 -2.024 5.158 1.00 0.00 O ATOM 368 CB GLN A 23 -6.019 -2.021 1.751 1.00 0.00 C ATOM 369 CG GLN A 23 -7.412 -2.311 1.217 1.00 0.00 C ATOM 370 CD GLN A 23 -7.856 -3.734 1.491 1.00 0.00 C ATOM 371 OE1 GLN A 23 -8.141 -4.099 2.632 1.00 0.00 O ATOM 372 NE2 GLN A 23 -7.917 -4.548 0.443 1.00 0.00 N ATOM 0 H GLN A 23 -4.031 -0.775 2.637 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.871 -0.583 3.117 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.470 -1.435 1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.482 -2.962 1.874 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.122 -1.619 1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.431 -2.129 0.142 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.672 -4.204 -0.485 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.209 -5.517 0.567 1.00 0.00 H new ATOM 381 N GLY A 24 -5.420 -3.331 4.212 1.00 0.00 N ATOM 382 CA GLY A 24 -5.492 -4.329 5.261 1.00 0.00 C ATOM 383 C GLY A 24 -4.321 -5.279 5.195 1.00 0.00 C ATOM 384 O GLY A 24 -3.524 -5.364 6.130 1.00 0.00 O ATOM 0 H GLY A 24 -4.751 -3.538 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.510 -3.837 6.233 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.423 -4.889 5.170 1.00 0.00 H new ATOM 388 N ARG A 25 -4.204 -5.980 4.075 1.00 0.00 N ATOM 389 CA ARG A 25 -3.106 -6.908 3.876 1.00 0.00 C ATOM 390 C ARG A 25 -1.804 -6.131 3.739 1.00 0.00 C ATOM 391 O ARG A 25 -1.699 -5.230 2.909 1.00 0.00 O ATOM 392 CB ARG A 25 -3.350 -7.768 2.632 1.00 0.00 C ATOM 393 CG ARG A 25 -3.010 -7.073 1.318 1.00 0.00 C ATOM 394 CD ARG A 25 -3.966 -7.469 0.197 1.00 0.00 C ATOM 395 NE ARG A 25 -4.531 -8.807 0.381 1.00 0.00 N ATOM 396 CZ ARG A 25 -5.630 -9.238 -0.235 1.00 0.00 C ATOM 397 NH1 ARG A 25 -6.284 -8.444 -1.073 1.00 0.00 N ATOM 398 NH2 ARG A 25 -6.075 -10.467 -0.012 1.00 0.00 N ATOM 0 H ARG A 25 -4.857 -5.922 3.293 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.038 -7.571 4.738 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.758 -8.680 2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.397 -8.069 2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.045 -5.993 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.989 -7.323 1.029 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.776 -6.742 0.142 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.438 -7.430 -0.756 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.055 -9.446 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.945 -7.498 -1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.125 -8.780 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.576 -11.081 0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.917 -10.798 -0.483 1.00 0.00 H new ATOM 412 N THR A 26 -0.819 -6.467 4.556 1.00 0.00 N ATOM 413 CA THR A 26 0.455 -5.773 4.506 1.00 0.00 C ATOM 414 C THR A 26 1.493 -6.596 3.760 1.00 0.00 C ATOM 415 O THR A 26 2.261 -7.340 4.371 1.00 0.00 O ATOM 416 CB THR A 26 0.949 -5.452 5.916 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.055 -5.723 6.878 1.00 0.00 O ATOM 418 CG2 THR A 26 1.364 -4.006 6.077 1.00 0.00 C ATOM 0 H THR A 26 -0.876 -7.208 5.254 1.00 0.00 H new ATOM 0 HA THR A 26 0.307 -4.837 3.967 1.00 0.00 H new ATOM 0 HB THR A 26 1.819 -6.089 6.074 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.284 -5.512 7.773 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.706 -3.837 7.098 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.173 -3.780 5.382 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.513 -3.358 5.867 1.00 0.00 H new ATOM 426 N PRO A 27 1.538 -6.471 2.422 1.00 0.00 N ATOM 427 CA PRO A 27 2.495 -7.200 1.596 1.00 0.00 C ATOM 428 C PRO A 27 3.888 -7.187 2.218 1.00 0.00 C ATOM 429 O PRO A 27 4.308 -6.187 2.794 1.00 0.00 O ATOM 430 CB PRO A 27 2.475 -6.446 0.254 1.00 0.00 C ATOM 431 CG PRO A 27 1.566 -5.273 0.448 1.00 0.00 C ATOM 432 CD PRO A 27 0.675 -5.611 1.605 1.00 0.00 C ATOM 0 HA PRO A 27 2.237 -8.254 1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.477 -6.120 -0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.115 -7.089 -0.549 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.139 -4.368 0.651 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.979 -5.084 -0.451 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.357 -4.721 2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.229 -6.129 1.285 1.00 0.00 H new ATOM 440 N LYS A 28 4.583 -8.312 2.125 1.00 0.00 N ATOM 441 CA LYS A 28 5.916 -8.450 2.707 1.00 0.00 C ATOM 442 C LYS A 28 6.806 -7.231 2.440 1.00 0.00 C ATOM 443 O LYS A 28 7.353 -6.648 3.376 1.00 0.00 O ATOM 444 CB LYS A 28 6.587 -9.725 2.189 1.00 0.00 C ATOM 445 CG LYS A 28 5.671 -10.944 2.189 1.00 0.00 C ATOM 446 CD LYS A 28 4.810 -11.011 3.446 1.00 0.00 C ATOM 447 CE LYS A 28 5.663 -11.064 4.703 1.00 0.00 C ATOM 448 NZ LYS A 28 5.078 -11.964 5.735 1.00 0.00 N ATOM 0 H LYS A 28 4.245 -9.149 1.649 1.00 0.00 H new ATOM 0 HA LYS A 28 5.790 -8.518 3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.944 -9.550 1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.462 -9.939 2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.027 -10.914 1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.273 -11.850 2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.155 -10.141 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.169 -11.891 3.403 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.665 -11.408 4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.766 -10.060 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.690 -11.972 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.132 -11.621 5.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.003 -12.928 5.352 1.00 0.00 H new ATOM 462 N PRO A 29 6.976 -6.825 1.169 1.00 0.00 N ATOM 463 CA PRO A 29 7.816 -5.671 0.825 1.00 0.00 C ATOM 464 C PRO A 29 7.340 -4.379 1.487 1.00 0.00 C ATOM 465 O PRO A 29 8.047 -3.791 2.309 1.00 0.00 O ATOM 466 CB PRO A 29 7.698 -5.568 -0.702 1.00 0.00 C ATOM 467 CG PRO A 29 6.485 -6.361 -1.058 1.00 0.00 C ATOM 468 CD PRO A 29 6.379 -7.446 -0.025 1.00 0.00 C ATOM 0 HA PRO A 29 8.840 -5.806 1.174 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.596 -4.530 -1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.586 -5.966 -1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.594 -5.733 -1.056 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.575 -6.783 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.343 -7.739 0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.919 -8.344 -0.326 1.00 0.00 H new ATOM 476 N ILE A 30 6.140 -3.940 1.124 1.00 0.00 N ATOM 477 CA ILE A 30 5.575 -2.717 1.682 1.00 0.00 C ATOM 478 C ILE A 30 5.442 -2.812 3.198 1.00 0.00 C ATOM 479 O ILE A 30 5.547 -1.809 3.903 1.00 0.00 O ATOM 480 CB ILE A 30 4.193 -2.404 1.079 1.00 0.00 C ATOM 481 CG1 ILE A 30 4.256 -2.443 -0.457 1.00 0.00 C ATOM 482 CG2 ILE A 30 3.696 -1.056 1.583 1.00 0.00 C ATOM 483 CD1 ILE A 30 4.271 -1.078 -1.118 1.00 0.00 C ATOM 0 H ILE A 30 5.541 -4.412 0.447 1.00 0.00 H new ATOM 0 HA ILE A 30 6.264 -1.912 1.428 1.00 0.00 H new ATOM 0 HB ILE A 30 3.483 -3.166 1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.150 -2.989 -0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.399 -3.004 -0.830 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.718 -0.844 1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.615 -1.081 2.670 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.399 -0.276 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.316 -1.198 -2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.365 -0.534 -0.851 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.143 -0.519 -0.778 1.00 0.00 H new ATOM 495 N ALA A 31 5.206 -4.022 3.694 1.00 0.00 N ATOM 496 CA ALA A 31 5.054 -4.245 5.128 1.00 0.00 C ATOM 497 C ALA A 31 6.265 -3.725 5.891 1.00 0.00 C ATOM 498 O ALA A 31 6.129 -3.141 6.965 1.00 0.00 O ATOM 499 CB ALA A 31 4.842 -5.723 5.414 1.00 0.00 C ATOM 0 H ALA A 31 5.116 -4.863 3.125 1.00 0.00 H new ATOM 0 HA ALA A 31 4.177 -3.693 5.467 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.730 -5.873 6.488 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.942 -6.067 4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.701 -6.290 5.056 1.00 0.00 H new ATOM 505 N GLN A 32 7.449 -3.931 5.324 1.00 0.00 N ATOM 506 CA GLN A 32 8.680 -3.469 5.950 1.00 0.00 C ATOM 507 C GLN A 32 8.732 -1.945 5.941 1.00 0.00 C ATOM 508 O GLN A 32 9.021 -1.313 6.960 1.00 0.00 O ATOM 509 CB GLN A 32 9.893 -4.049 5.216 1.00 0.00 C ATOM 510 CG GLN A 32 11.230 -3.526 5.720 1.00 0.00 C ATOM 511 CD GLN A 32 12.187 -3.196 4.591 1.00 0.00 C ATOM 512 OE1 GLN A 32 13.347 -3.607 4.605 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.704 -2.448 3.605 1.00 0.00 N ATOM 0 H GLN A 32 7.581 -4.413 4.435 1.00 0.00 H new ATOM 0 HA GLN A 32 8.702 -3.812 6.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.879 -5.135 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.804 -3.824 4.153 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.063 -2.634 6.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.686 -4.271 6.372 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.736 -2.129 3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.302 -2.193 2.819 1.00 0.00 H new ATOM 522 N ALA A 33 8.431 -1.359 4.786 1.00 0.00 N ATOM 523 CA ALA A 33 8.430 0.090 4.648 1.00 0.00 C ATOM 524 C ALA A 33 7.360 0.711 5.537 1.00 0.00 C ATOM 525 O ALA A 33 7.588 1.733 6.184 1.00 0.00 O ATOM 526 CB ALA A 33 8.208 0.482 3.195 1.00 0.00 C ATOM 0 H ALA A 33 8.186 -1.865 3.935 1.00 0.00 H new ATOM 0 HA ALA A 33 9.402 0.469 4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.210 1.568 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.007 0.067 2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.248 0.092 2.855 1.00 0.00 H new ATOM 532 N LEU A 34 6.194 0.075 5.568 1.00 0.00 N ATOM 533 CA LEU A 34 5.081 0.548 6.381 1.00 0.00 C ATOM 534 C LEU A 34 5.337 0.266 7.855 1.00 0.00 C ATOM 535 O LEU A 34 4.948 1.042 8.728 1.00 0.00 O ATOM 536 CB LEU A 34 3.784 -0.128 5.938 1.00 0.00 C ATOM 537 CG LEU A 34 2.914 0.709 5.006 1.00 0.00 C ATOM 538 CD1 LEU A 34 1.643 -0.042 4.653 1.00 0.00 C ATOM 539 CD2 LEU A 34 2.589 2.049 5.647 1.00 0.00 C ATOM 0 H LEU A 34 5.995 -0.773 5.037 1.00 0.00 H new ATOM 0 HA LEU A 34 4.987 1.625 6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.031 -1.065 5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.202 -0.383 6.824 1.00 0.00 H new ATOM 0 HG LEU A 34 3.467 0.896 4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.033 0.568 3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.899 -0.977 4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.083 -0.257 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.968 2.635 4.970 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.052 1.885 6.581 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.514 2.589 5.850 1.00 0.00 H new ATOM 551 N ALA A 35 5.997 -0.853 8.119 1.00 0.00 N ATOM 552 CA ALA A 35 6.315 -1.253 9.484 1.00 0.00 C ATOM 553 C ALA A 35 7.184 -0.205 10.167 1.00 0.00 C ATOM 554 O ALA A 35 7.193 -0.095 11.393 1.00 0.00 O ATOM 555 CB ALA A 35 7.013 -2.605 9.491 1.00 0.00 C ATOM 0 H ALA A 35 6.324 -1.502 7.404 1.00 0.00 H new ATOM 0 HA ALA A 35 5.382 -1.338 10.040 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.244 -2.890 10.517 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.359 -3.354 9.045 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.937 -2.541 8.916 1.00 0.00 H new ATOM 561 N GLU A 36 7.907 0.572 9.366 1.00 0.00 N ATOM 562 CA GLU A 36 8.770 1.618 9.900 1.00 0.00 C ATOM 563 C GLU A 36 7.943 2.795 10.418 1.00 0.00 C ATOM 564 O GLU A 36 8.455 3.657 11.132 1.00 0.00 O ATOM 565 CB GLU A 36 9.748 2.099 8.826 1.00 0.00 C ATOM 566 CG GLU A 36 10.889 1.131 8.564 1.00 0.00 C ATOM 567 CD GLU A 36 11.739 0.886 9.796 1.00 0.00 C ATOM 568 OE1 GLU A 36 12.311 1.862 10.326 1.00 0.00 O ATOM 569 OE2 GLU A 36 11.833 -0.282 10.230 1.00 0.00 O ATOM 0 H GLU A 36 7.912 0.497 8.349 1.00 0.00 H new ATOM 0 HA GLU A 36 9.334 1.199 10.733 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.202 2.264 7.897 1.00 0.00 H new ATOM 0 HB3 GLU A 36 10.161 3.061 9.128 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.483 0.183 8.213 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.518 1.524 7.765 1.00 0.00 H new ATOM 576 N GLY A 37 6.659 2.822 10.061 1.00 0.00 N ATOM 577 CA GLY A 37 5.787 3.894 10.508 1.00 0.00 C ATOM 578 C GLY A 37 5.449 4.885 9.409 1.00 0.00 C ATOM 579 O GLY A 37 4.622 5.775 9.605 1.00 0.00 O ATOM 0 H GLY A 37 6.210 2.121 9.471 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.864 3.465 10.898 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.265 4.424 11.332 1.00 0.00 H new ATOM 583 N LYS A 38 6.090 4.739 8.253 1.00 0.00 N ATOM 584 CA LYS A 38 5.847 5.639 7.130 1.00 0.00 C ATOM 585 C LYS A 38 4.746 5.106 6.217 1.00 0.00 C ATOM 586 O LYS A 38 4.527 3.899 6.130 1.00 0.00 O ATOM 587 CB LYS A 38 7.134 5.842 6.328 1.00 0.00 C ATOM 588 CG LYS A 38 8.017 6.955 6.868 1.00 0.00 C ATOM 589 CD LYS A 38 9.041 7.403 5.838 1.00 0.00 C ATOM 590 CE LYS A 38 10.201 8.140 6.490 1.00 0.00 C ATOM 591 NZ LYS A 38 11.367 7.244 6.722 1.00 0.00 N ATOM 0 H LYS A 38 6.779 4.009 8.070 1.00 0.00 H new ATOM 0 HA LYS A 38 5.518 6.596 7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.700 4.910 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.876 6.064 5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.398 7.803 7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.530 6.611 7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.418 6.535 5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.562 8.052 5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.504 8.973 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.874 8.564 7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.136 7.784 7.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.085 6.462 7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.695 6.859 5.813 1.00 0.00 H new ATOM 605 N SER A 39 4.067 6.020 5.528 1.00 0.00 N ATOM 606 CA SER A 39 2.997 5.654 4.605 1.00 0.00 C ATOM 607 C SER A 39 3.562 5.429 3.207 1.00 0.00 C ATOM 608 O SER A 39 4.748 5.656 2.965 1.00 0.00 O ATOM 609 CB SER A 39 1.932 6.752 4.566 1.00 0.00 C ATOM 610 OG SER A 39 0.939 6.534 5.553 1.00 0.00 O ATOM 0 H SER A 39 4.240 7.023 5.592 1.00 0.00 H new ATOM 0 HA SER A 39 2.538 4.729 4.954 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.400 7.723 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.469 6.779 3.580 1.00 0.00 H new ATOM 0 HG SER A 39 0.271 7.250 5.509 1.00 0.00 H new ATOM 616 N LEU A 40 2.713 4.980 2.290 1.00 0.00 N ATOM 617 CA LEU A 40 3.137 4.725 0.918 1.00 0.00 C ATOM 618 C LEU A 40 3.526 6.007 0.182 1.00 0.00 C ATOM 619 O LEU A 40 3.946 5.957 -0.974 1.00 0.00 O ATOM 620 CB LEU A 40 2.041 3.993 0.150 1.00 0.00 C ATOM 621 CG LEU A 40 2.090 2.471 0.278 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.104 1.995 1.333 1.00 0.00 C ATOM 623 CD2 LEU A 40 1.814 1.813 -1.066 1.00 0.00 C ATOM 0 H LEU A 40 1.728 4.785 2.471 1.00 0.00 H new ATOM 0 HA LEU A 40 4.026 4.096 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.071 4.344 0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.113 4.259 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 40 3.091 2.180 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.151 0.909 1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.358 2.440 2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.095 2.294 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.853 0.729 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.825 2.106 -1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.566 2.131 -1.788 1.00 0.00 H new ATOM 635 N ASP A 41 3.391 7.155 0.845 1.00 0.00 N ATOM 636 CA ASP A 41 3.741 8.429 0.228 1.00 0.00 C ATOM 637 C ASP A 41 5.166 8.390 -0.320 1.00 0.00 C ATOM 638 O ASP A 41 5.509 9.135 -1.238 1.00 0.00 O ATOM 639 CB ASP A 41 3.602 9.567 1.241 1.00 0.00 C ATOM 640 CG ASP A 41 2.154 9.881 1.563 1.00 0.00 C ATOM 641 OD1 ASP A 41 1.323 8.948 1.532 1.00 0.00 O ATOM 642 OD2 ASP A 41 1.850 11.059 1.845 1.00 0.00 O ATOM 0 H ASP A 41 3.044 7.227 1.802 1.00 0.00 H new ATOM 0 HA ASP A 41 3.055 8.606 -0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.125 9.299 2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.086 10.461 0.848 1.00 0.00 H new ATOM 647 N ASP A 42 5.989 7.509 0.244 1.00 0.00 N ATOM 648 CA ASP A 42 7.371 7.366 -0.195 1.00 0.00 C ATOM 649 C ASP A 42 7.465 6.404 -1.377 1.00 0.00 C ATOM 650 O ASP A 42 8.323 6.555 -2.246 1.00 0.00 O ATOM 651 CB ASP A 42 8.245 6.865 0.957 1.00 0.00 C ATOM 652 CG ASP A 42 9.613 7.517 0.970 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.700 8.722 0.650 1.00 0.00 O ATOM 654 OD2 ASP A 42 10.599 6.824 1.300 1.00 0.00 O ATOM 0 H ASP A 42 5.721 6.885 1.005 1.00 0.00 H new ATOM 0 HA ASP A 42 7.731 8.344 -0.514 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.742 7.063 1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.361 5.784 0.878 1.00 0.00 H new ATOM 659 N PHE A 43 6.573 5.417 -1.402 1.00 0.00 N ATOM 660 CA PHE A 43 6.551 4.430 -2.480 1.00 0.00 C ATOM 661 C PHE A 43 5.307 4.608 -3.346 1.00 0.00 C ATOM 662 O PHE A 43 4.781 3.643 -3.901 1.00 0.00 O ATOM 663 CB PHE A 43 6.602 2.996 -1.923 1.00 0.00 C ATOM 664 CG PHE A 43 6.557 2.911 -0.421 1.00 0.00 C ATOM 665 CD1 PHE A 43 7.549 3.492 0.353 1.00 0.00 C ATOM 666 CD2 PHE A 43 5.521 2.247 0.214 1.00 0.00 C ATOM 667 CE1 PHE A 43 7.507 3.412 1.732 1.00 0.00 C ATOM 668 CE2 PHE A 43 5.473 2.163 1.592 1.00 0.00 C ATOM 669 CZ PHE A 43 6.467 2.747 2.352 1.00 0.00 C ATOM 0 H PHE A 43 5.856 5.279 -0.689 1.00 0.00 H new ATOM 0 HA PHE A 43 7.437 4.591 -3.094 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.765 2.430 -2.332 1.00 0.00 H new ATOM 0 HB3 PHE A 43 7.514 2.515 -2.275 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.364 4.013 -0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.741 1.789 -0.376 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.286 3.869 2.324 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.659 1.641 2.074 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.431 2.684 3.430 1.00 0.00 H new ATOM 679 N LEU A 44 4.840 5.848 -3.453 1.00 0.00 N ATOM 680 CA LEU A 44 3.657 6.153 -4.249 1.00 0.00 C ATOM 681 C LEU A 44 3.999 6.222 -5.735 1.00 0.00 C ATOM 682 O LEU A 44 4.882 6.977 -6.145 1.00 0.00 O ATOM 683 CB LEU A 44 3.033 7.474 -3.785 1.00 0.00 C ATOM 684 CG LEU A 44 3.689 8.742 -4.337 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.024 9.162 -5.639 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.621 9.867 -3.314 1.00 0.00 C ATOM 0 H LEU A 44 5.263 6.657 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 44 2.934 5.350 -4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.980 7.478 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.071 7.511 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 44 4.738 8.527 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.503 10.065 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.125 8.363 -6.373 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.967 9.359 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.092 10.760 -3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.579 10.082 -3.078 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.143 9.565 -2.406 1.00 0.00 H new ATOM 698 N ILE A 45 3.295 5.430 -6.538 1.00 0.00 N ATOM 699 CA ILE A 45 3.522 5.401 -7.979 1.00 0.00 C ATOM 700 C ILE A 45 4.986 5.116 -8.302 1.00 0.00 C ATOM 701 O ILE A 45 5.771 6.083 -8.392 1.00 0.00 O ATOM 702 CB ILE A 45 3.111 6.731 -8.641 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.698 7.127 -8.207 1.00 0.00 C ATOM 704 CG2 ILE A 45 3.193 6.618 -10.156 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.637 6.132 -8.624 1.00 0.00 C ATOM 706 OXT ILE A 45 5.334 3.927 -8.461 1.00 0.00 O ATOM 0 H ILE A 45 2.562 4.799 -6.215 1.00 0.00 H new ATOM 0 HA ILE A 45 2.902 4.598 -8.379 1.00 0.00 H new ATOM 0 HB ILE A 45 3.802 7.509 -8.317 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.677 7.236 -7.123 1.00 0.00 H new ATOM 0 HG13 ILE A 45 1.457 8.102 -8.630 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.900 7.566 -10.608 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.215 6.378 -10.448 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.523 5.830 -10.499 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.339 6.477 -8.283 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.631 6.041 -9.710 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.854 5.161 -8.179 1.00 0.00 H new