USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 477 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 SER OG : rot 5:sc= 0.766 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.283 K(o=-0.28,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 106:sc= 0.692 USER MOD Single : A 41 GLN : amide:sc= -0.0175 K(o=-0.018,f=-1.4) USER MOD Single : A 42 ASN : amide:sc= 0.0403 X(o=0.04,f=0) USER MOD Single : A 43 ASN : amide:sc= -6.44! C(o=-6.4!,f=-7.3!) USER MOD Single : A 46 ASN : amide:sc= -0.0212 K(o=-0.021,f=-2!) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 50 SER OG : rot 180:sc= 0.00759 USER MOD Single : A 53 TYR OH : rot -163:sc= -1.1! USER MOD Single : A 56 ASN : amide:sc= -0.0132 X(o=-0.013,f=0) USER MOD Single : A 57 SER OG : rot -61:sc= 1.04 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -76:sc= 1.32 USER MOD Single : A 63 TYR OH : rot 180:sc= -0.697 USER MOD Single : A 65 GLN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 66 LYS NZ :NH3+ -110:sc= 0 (180deg=-0.577) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.283 -6.829 0.442 1.00 0.00 N ATOM 105 CA SER A 10 12.226 -7.542 -0.822 1.00 0.00 C ATOM 106 C SER A 10 10.770 -7.709 -1.263 1.00 0.00 C ATOM 107 O SER A 10 9.850 -7.410 -0.504 1.00 0.00 O ATOM 108 CB SER A 10 12.907 -8.908 -0.715 1.00 0.00 C ATOM 109 OG SER A 10 13.523 -9.100 0.555 1.00 0.00 O ATOM 0 HA SER A 10 12.761 -6.956 -1.569 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.171 -9.694 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.658 -9.001 -1.500 1.00 0.00 H new ATOM 0 HG SER A 10 13.320 -8.337 1.136 1.00 0.00 H new ATOM 115 N PRO A 11 10.603 -8.197 -2.522 1.00 0.00 N ATOM 116 CA PRO A 11 9.275 -8.407 -3.073 1.00 0.00 C ATOM 117 C PRO A 11 8.619 -9.649 -2.467 1.00 0.00 C ATOM 118 O PRO A 11 9.307 -10.532 -1.957 1.00 0.00 O ATOM 119 CB PRO A 11 9.486 -8.519 -4.574 1.00 0.00 C ATOM 120 CG PRO A 11 10.960 -8.833 -4.766 1.00 0.00 C ATOM 121 CD PRO A 11 11.670 -8.561 -3.449 1.00 0.00 C ATOM 0 HA PRO A 11 8.589 -7.593 -2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.861 -9.305 -4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.216 -7.590 -5.077 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.093 -9.873 -5.064 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.381 -8.217 -5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.213 -9.440 -3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.398 -7.756 -3.550 1.00 0.00 H new ATOM 129 N PRO A 12 7.262 -9.678 -2.544 1.00 0.00 N ATOM 130 CA PRO A 12 6.506 -10.797 -2.009 1.00 0.00 C ATOM 131 C PRO A 12 6.618 -12.021 -2.921 1.00 0.00 C ATOM 132 O PRO A 12 7.311 -11.981 -3.936 1.00 0.00 O ATOM 133 CB PRO A 12 5.081 -10.283 -1.878 1.00 0.00 C ATOM 134 CG PRO A 12 4.997 -9.058 -2.774 1.00 0.00 C ATOM 135 CD PRO A 12 6.414 -8.650 -3.141 1.00 0.00 C ATOM 0 HA PRO A 12 6.883 -11.136 -1.044 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.362 -11.042 -2.186 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.851 -10.027 -0.844 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.419 -9.280 -3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.486 -8.244 -2.260 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.546 -8.606 -4.222 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.655 -7.661 -2.750 1.00 0.00 H new ATOM 143 N GLU A 13 5.927 -13.080 -2.525 1.00 0.00 N ATOM 144 CA GLU A 13 5.941 -14.313 -3.293 1.00 0.00 C ATOM 145 C GLU A 13 4.704 -14.393 -4.190 1.00 0.00 C ATOM 146 O GLU A 13 4.814 -14.675 -5.382 1.00 0.00 O ATOM 147 CB GLU A 13 6.031 -15.531 -2.373 1.00 0.00 C ATOM 148 CG GLU A 13 7.449 -16.104 -2.358 1.00 0.00 C ATOM 149 CD GLU A 13 7.629 -17.096 -1.207 1.00 0.00 C ATOM 150 OE1 GLU A 13 6.719 -17.936 -1.036 1.00 0.00 O ATOM 151 OE2 GLU A 13 8.670 -16.991 -0.524 1.00 0.00 O ATOM 0 H GLU A 13 5.354 -13.109 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 13 6.827 -14.313 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.738 -15.249 -1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.330 -16.296 -2.707 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.654 -16.601 -3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.171 -15.294 -2.260 1.00 0.00 H new ATOM 158 N ASP A 14 3.554 -14.140 -3.582 1.00 0.00 N ATOM 159 CA ASP A 14 2.298 -14.180 -4.311 1.00 0.00 C ATOM 160 C ASP A 14 2.297 -13.084 -5.379 1.00 0.00 C ATOM 161 O ASP A 14 2.207 -11.900 -5.058 1.00 0.00 O ATOM 162 CB ASP A 14 1.111 -13.931 -3.378 1.00 0.00 C ATOM 163 CG ASP A 14 0.295 -15.175 -3.023 1.00 0.00 C ATOM 164 OD1 ASP A 14 0.843 -16.023 -2.286 1.00 0.00 O ATOM 165 OD2 ASP A 14 -0.859 -15.251 -3.497 1.00 0.00 O ATOM 0 H ASP A 14 3.466 -13.907 -2.593 1.00 0.00 H new ATOM 0 HA ASP A 14 2.202 -15.168 -4.762 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.481 -13.482 -2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.449 -13.201 -3.844 1.00 0.00 H new ATOM 170 N GLU A 15 2.398 -13.518 -6.627 1.00 0.00 N ATOM 171 CA GLU A 15 2.410 -12.589 -7.743 1.00 0.00 C ATOM 172 C GLU A 15 1.158 -11.710 -7.717 1.00 0.00 C ATOM 173 O GLU A 15 1.253 -10.485 -7.767 1.00 0.00 O ATOM 174 CB GLU A 15 2.530 -13.333 -9.075 1.00 0.00 C ATOM 175 CG GLU A 15 3.934 -13.179 -9.664 1.00 0.00 C ATOM 176 CD GLU A 15 4.044 -13.896 -11.012 1.00 0.00 C ATOM 177 OE1 GLU A 15 3.579 -13.302 -12.009 1.00 0.00 O ATOM 178 OE2 GLU A 15 4.590 -15.020 -11.014 1.00 0.00 O ATOM 0 H GLU A 15 2.472 -14.501 -6.889 1.00 0.00 H new ATOM 0 HA GLU A 15 3.284 -11.945 -7.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.308 -14.390 -8.927 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.792 -12.948 -9.779 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.165 -12.121 -9.790 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.670 -13.586 -8.970 1.00 0.00 H new ATOM 185 N GLU A 16 0.012 -12.371 -7.638 1.00 0.00 N ATOM 186 CA GLU A 16 -1.258 -11.666 -7.604 1.00 0.00 C ATOM 187 C GLU A 16 -1.172 -10.463 -6.663 1.00 0.00 C ATOM 188 O GLU A 16 -1.840 -9.453 -6.879 1.00 0.00 O ATOM 189 CB GLU A 16 -2.395 -12.604 -7.193 1.00 0.00 C ATOM 190 CG GLU A 16 -3.268 -12.967 -8.396 1.00 0.00 C ATOM 191 CD GLU A 16 -4.370 -13.950 -7.996 1.00 0.00 C ATOM 192 OE1 GLU A 16 -5.425 -13.463 -7.533 1.00 0.00 O ATOM 193 OE2 GLU A 16 -4.134 -15.166 -8.163 1.00 0.00 O ATOM 0 H GLU A 16 -0.063 -13.387 -7.597 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.477 -11.302 -8.608 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.982 -13.511 -6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.006 -12.127 -6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.715 -12.064 -8.812 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.650 -13.407 -9.179 1.00 0.00 H new ATOM 200 N ALA A 17 -0.344 -10.610 -5.640 1.00 0.00 N ATOM 201 CA ALA A 17 -0.162 -9.548 -4.665 1.00 0.00 C ATOM 202 C ALA A 17 0.687 -8.435 -5.282 1.00 0.00 C ATOM 203 O ALA A 17 0.250 -7.288 -5.363 1.00 0.00 O ATOM 204 CB ALA A 17 0.466 -10.124 -3.394 1.00 0.00 C ATOM 0 H ALA A 17 0.209 -11.449 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.122 -9.114 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.603 -9.328 -2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.190 -10.889 -2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.433 -10.566 -3.634 1.00 0.00 H new ATOM 210 N LYS A 18 1.886 -8.813 -5.702 1.00 0.00 N ATOM 211 CA LYS A 18 2.800 -7.861 -6.310 1.00 0.00 C ATOM 212 C LYS A 18 2.017 -6.927 -7.235 1.00 0.00 C ATOM 213 O LYS A 18 2.396 -5.773 -7.424 1.00 0.00 O ATOM 214 CB LYS A 18 3.951 -8.592 -7.005 1.00 0.00 C ATOM 215 CG LYS A 18 5.304 -8.032 -6.560 1.00 0.00 C ATOM 216 CD LYS A 18 6.421 -9.050 -6.793 1.00 0.00 C ATOM 217 CE LYS A 18 6.963 -8.953 -8.221 1.00 0.00 C ATOM 218 NZ LYS A 18 7.759 -10.155 -8.557 1.00 0.00 N ATOM 0 H LYS A 18 2.245 -9.765 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 18 3.264 -7.237 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.901 -9.657 -6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.850 -8.493 -8.086 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.521 -7.116 -7.110 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.263 -7.767 -5.503 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.229 -8.878 -6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.044 -10.056 -6.611 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.136 -8.849 -8.924 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.581 -8.061 -8.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.119 -10.072 -9.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.559 -10.237 -7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.159 -11.001 -8.481 1.00 0.00 H new ATOM 232 N ASN A 19 0.938 -7.462 -7.788 1.00 0.00 N ATOM 233 CA ASN A 19 0.098 -6.691 -8.688 1.00 0.00 C ATOM 234 C ASN A 19 -0.932 -5.907 -7.873 1.00 0.00 C ATOM 235 O ASN A 19 -1.089 -4.701 -8.059 1.00 0.00 O ATOM 236 CB ASN A 19 -0.660 -7.606 -9.653 1.00 0.00 C ATOM 237 CG ASN A 19 -0.510 -7.124 -11.097 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.120 -6.000 -11.367 1.00 0.00 O ATOM 239 ND2 ASN A 19 -0.841 -8.035 -12.008 1.00 0.00 N ATOM 0 H ASN A 19 0.626 -8.420 -7.630 1.00 0.00 H new ATOM 0 HA ASN A 19 0.741 -6.020 -9.257 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.283 -8.625 -9.565 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.715 -7.632 -9.382 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.776 -7.811 -13.001 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.160 -8.958 -11.714 1.00 0.00 H new ATOM 246 N LEU A 20 -1.608 -6.624 -6.987 1.00 0.00 N ATOM 247 CA LEU A 20 -2.618 -6.010 -6.142 1.00 0.00 C ATOM 248 C LEU A 20 -1.998 -4.834 -5.385 1.00 0.00 C ATOM 249 O LEU A 20 -2.540 -3.729 -5.396 1.00 0.00 O ATOM 250 CB LEU A 20 -3.262 -7.057 -5.231 1.00 0.00 C ATOM 251 CG LEU A 20 -4.446 -7.824 -5.823 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.135 -8.678 -4.756 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.425 -6.874 -6.516 1.00 0.00 C ATOM 0 H LEU A 20 -1.476 -7.624 -6.836 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.429 -5.607 -6.749 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.497 -7.777 -4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.595 -6.561 -4.319 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.065 -8.505 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.973 -9.213 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.423 -9.395 -4.348 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.501 -8.035 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.257 -7.446 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.804 -6.151 -5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.913 -6.348 -7.321 1.00 0.00 H new ATOM 265 N ALA A 21 -0.871 -5.111 -4.746 1.00 0.00 N ATOM 266 CA ALA A 21 -0.172 -4.089 -3.985 1.00 0.00 C ATOM 267 C ALA A 21 0.025 -2.851 -4.863 1.00 0.00 C ATOM 268 O ALA A 21 -0.565 -1.803 -4.604 1.00 0.00 O ATOM 269 CB ALA A 21 1.153 -4.654 -3.469 1.00 0.00 C ATOM 0 H ALA A 21 -0.425 -6.028 -4.739 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.759 -3.788 -3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.678 -3.888 -2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.957 -5.514 -2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.770 -4.964 -4.313 1.00 0.00 H new ATOM 275 N GLU A 22 0.856 -3.013 -5.882 1.00 0.00 N ATOM 276 CA GLU A 22 1.137 -1.922 -6.799 1.00 0.00 C ATOM 277 C GLU A 22 -0.153 -1.180 -7.153 1.00 0.00 C ATOM 278 O GLU A 22 -0.318 -0.013 -6.804 1.00 0.00 O ATOM 279 CB GLU A 22 1.841 -2.432 -8.058 1.00 0.00 C ATOM 280 CG GLU A 22 3.039 -1.548 -8.412 1.00 0.00 C ATOM 281 CD GLU A 22 2.902 -0.979 -9.826 1.00 0.00 C ATOM 282 OE1 GLU A 22 2.932 -1.796 -10.772 1.00 0.00 O ATOM 283 OE2 GLU A 22 2.771 0.260 -9.928 1.00 0.00 O ATOM 0 H GLU A 22 1.344 -3.884 -6.093 1.00 0.00 H new ATOM 0 HA GLU A 22 1.811 -1.222 -6.305 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.175 -3.458 -7.902 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.138 -2.449 -8.891 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.118 -0.732 -7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.959 -2.129 -8.337 1.00 0.00 H new ATOM 290 N LYS A 23 -1.034 -1.889 -7.844 1.00 0.00 N ATOM 291 CA LYS A 23 -2.305 -1.313 -8.250 1.00 0.00 C ATOM 292 C LYS A 23 -2.859 -0.456 -7.109 1.00 0.00 C ATOM 293 O LYS A 23 -2.988 0.759 -7.248 1.00 0.00 O ATOM 294 CB LYS A 23 -3.265 -2.408 -8.718 1.00 0.00 C ATOM 295 CG LYS A 23 -3.323 -2.470 -10.246 1.00 0.00 C ATOM 296 CD LYS A 23 -3.343 -3.920 -10.735 1.00 0.00 C ATOM 297 CE LYS A 23 -4.446 -4.132 -11.775 1.00 0.00 C ATOM 298 NZ LYS A 23 -3.915 -3.928 -13.141 1.00 0.00 N ATOM 0 H LYS A 23 -0.893 -2.857 -8.133 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.168 -0.654 -9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.943 -3.372 -8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.262 -2.217 -8.320 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.213 -1.950 -10.601 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.462 -1.952 -10.668 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.376 -4.175 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.501 -4.590 -9.890 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.852 -5.139 -11.683 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.267 -3.439 -11.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.676 -4.075 -13.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.548 -2.959 -13.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.147 -4.606 -13.320 1.00 0.00 H new ATOM 312 N LEU A 24 -3.171 -1.123 -6.008 1.00 0.00 N ATOM 313 CA LEU A 24 -3.708 -0.438 -4.845 1.00 0.00 C ATOM 314 C LEU A 24 -2.966 0.886 -4.650 1.00 0.00 C ATOM 315 O LEU A 24 -3.581 1.951 -4.641 1.00 0.00 O ATOM 316 CB LEU A 24 -3.668 -1.352 -3.619 1.00 0.00 C ATOM 317 CG LEU A 24 -4.908 -1.328 -2.723 1.00 0.00 C ATOM 318 CD1 LEU A 24 -4.958 -0.046 -1.889 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.183 -1.526 -3.546 1.00 0.00 C ATOM 0 H LEU A 24 -3.062 -2.131 -5.897 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.759 -0.195 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.510 -2.376 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.803 -1.079 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.841 -2.163 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.849 -0.055 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.071 0.013 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.990 0.818 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.050 -1.505 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.269 -0.727 -4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.140 -2.488 -4.058 1.00 0.00 H new ATOM 331 N ALA A 25 -1.654 0.775 -4.500 1.00 0.00 N ATOM 332 CA ALA A 25 -0.822 1.950 -4.306 1.00 0.00 C ATOM 333 C ALA A 25 -1.051 2.928 -5.459 1.00 0.00 C ATOM 334 O ALA A 25 -1.377 4.093 -5.235 1.00 0.00 O ATOM 335 CB ALA A 25 0.643 1.523 -4.185 1.00 0.00 C ATOM 0 H ALA A 25 -1.147 -0.110 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.090 2.462 -3.382 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.268 2.404 -4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.757 0.852 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.948 1.008 -5.096 1.00 0.00 H new ATOM 341 N ARG A 26 -0.872 2.419 -6.669 1.00 0.00 N ATOM 342 CA ARG A 26 -1.055 3.233 -7.859 1.00 0.00 C ATOM 343 C ARG A 26 -2.375 4.002 -7.777 1.00 0.00 C ATOM 344 O ARG A 26 -2.476 5.123 -8.273 1.00 0.00 O ATOM 345 CB ARG A 26 -1.052 2.371 -9.123 1.00 0.00 C ATOM 346 CG ARG A 26 0.202 2.631 -9.960 1.00 0.00 C ATOM 347 CD ARG A 26 -0.164 3.206 -11.330 1.00 0.00 C ATOM 348 NE ARG A 26 0.953 3.000 -12.280 1.00 0.00 N ATOM 349 CZ ARG A 26 0.913 3.348 -13.573 1.00 0.00 C ATOM 350 NH1 ARG A 26 -0.188 3.921 -14.079 1.00 0.00 N ATOM 351 NH2 ARG A 26 1.973 3.123 -14.361 1.00 0.00 N ATOM 0 H ARG A 26 -0.602 1.452 -6.851 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.223 3.936 -7.911 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.099 1.317 -8.849 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.941 2.586 -9.716 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.858 3.325 -9.434 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.758 1.702 -10.088 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.066 2.724 -11.707 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.384 4.270 -11.240 1.00 0.00 H new ATOM 0 HE ARG A 26 1.806 2.566 -11.928 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.995 4.092 -13.480 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.218 4.186 -15.064 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.811 2.687 -13.976 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.942 3.388 -15.345 1.00 0.00 H new ATOM 365 N PHE A 27 -3.354 3.369 -7.148 1.00 0.00 N ATOM 366 CA PHE A 27 -4.664 3.979 -6.995 1.00 0.00 C ATOM 367 C PHE A 27 -4.694 4.918 -5.788 1.00 0.00 C ATOM 368 O PHE A 27 -4.971 6.108 -5.929 1.00 0.00 O ATOM 369 CB PHE A 27 -5.663 2.843 -6.768 1.00 0.00 C ATOM 370 CG PHE A 27 -6.964 3.285 -6.095 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.722 4.265 -6.657 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.363 2.697 -4.935 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.930 4.674 -6.032 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.571 3.107 -4.310 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.329 4.087 -4.872 1.00 0.00 C ATOM 0 H PHE A 27 -3.266 2.439 -6.738 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.908 4.564 -7.882 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.900 2.384 -7.728 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.191 2.075 -6.155 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.405 4.732 -7.578 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.761 1.919 -4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.532 5.452 -6.478 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.888 2.641 -3.389 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.247 4.399 -4.397 1.00 0.00 H new ATOM 385 N ILE A 28 -4.404 4.348 -4.628 1.00 0.00 N ATOM 386 CA ILE A 28 -4.394 5.119 -3.396 1.00 0.00 C ATOM 387 C ILE A 28 -3.474 6.330 -3.565 1.00 0.00 C ATOM 388 O ILE A 28 -3.660 7.352 -2.906 1.00 0.00 O ATOM 389 CB ILE A 28 -4.024 4.228 -2.209 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.208 3.352 -1.792 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.489 5.061 -1.043 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.851 2.489 -0.579 1.00 0.00 C ATOM 0 H ILE A 28 -4.174 3.361 -4.515 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.391 5.502 -3.179 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.222 3.559 -2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.065 3.982 -1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.503 2.712 -2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.234 4.403 -0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.600 5.604 -1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.252 5.770 -0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.709 1.876 -0.303 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.009 1.843 -0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.580 3.132 0.258 1.00 0.00 H new ATOM 404 N ALA A 29 -2.502 6.176 -4.452 1.00 0.00 N ATOM 405 CA ALA A 29 -1.553 7.244 -4.716 1.00 0.00 C ATOM 406 C ALA A 29 -2.220 8.307 -5.592 1.00 0.00 C ATOM 407 O ALA A 29 -1.831 9.473 -5.563 1.00 0.00 O ATOM 408 CB ALA A 29 -0.295 6.661 -5.362 1.00 0.00 C ATOM 0 H ALA A 29 -2.351 5.327 -4.997 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.248 7.726 -3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.417 7.462 -5.560 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.156 5.933 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.561 6.172 -6.299 1.00 0.00 H new ATOM 414 N ASP A 30 -3.212 7.865 -6.351 1.00 0.00 N ATOM 415 CA ASP A 30 -3.936 8.764 -7.234 1.00 0.00 C ATOM 416 C ASP A 30 -4.951 9.566 -6.418 1.00 0.00 C ATOM 417 O ASP A 30 -5.570 10.496 -6.931 1.00 0.00 O ATOM 418 CB ASP A 30 -4.700 7.985 -8.306 1.00 0.00 C ATOM 419 CG ASP A 30 -5.161 8.817 -9.505 1.00 0.00 C ATOM 420 OD1 ASP A 30 -4.274 9.395 -10.169 1.00 0.00 O ATOM 421 OD2 ASP A 30 -6.390 8.857 -9.729 1.00 0.00 O ATOM 0 H ASP A 30 -3.531 6.897 -6.373 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.211 9.422 -7.714 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.066 7.176 -8.667 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.574 7.524 -7.845 1.00 0.00 H new ATOM 426 N GLY A 31 -5.090 9.176 -5.159 1.00 0.00 N ATOM 427 CA GLY A 31 -6.020 9.847 -4.266 1.00 0.00 C ATOM 428 C GLY A 31 -5.273 10.627 -3.183 1.00 0.00 C ATOM 429 O GLY A 31 -4.495 11.530 -3.487 1.00 0.00 O ATOM 0 H GLY A 31 -4.574 8.404 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.653 10.526 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.678 9.113 -3.802 1.00 0.00 H new ATOM 433 N GLY A 32 -5.537 10.251 -1.940 1.00 0.00 N ATOM 434 CA GLY A 32 -4.899 10.905 -0.809 1.00 0.00 C ATOM 435 C GLY A 32 -5.370 10.295 0.513 1.00 0.00 C ATOM 436 O GLY A 32 -5.473 9.075 0.637 1.00 0.00 O ATOM 0 H GLY A 32 -6.183 9.502 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.816 10.810 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.127 11.971 -0.824 1.00 0.00 H new ATOM 440 N PRO A 33 -5.650 11.195 1.493 1.00 0.00 N ATOM 441 CA PRO A 33 -6.107 10.758 2.802 1.00 0.00 C ATOM 442 C PRO A 33 -7.569 10.307 2.749 1.00 0.00 C ATOM 443 O PRO A 33 -8.122 9.865 3.755 1.00 0.00 O ATOM 444 CB PRO A 33 -5.887 11.953 3.714 1.00 0.00 C ATOM 445 CG PRO A 33 -5.752 13.158 2.798 1.00 0.00 C ATOM 446 CD PRO A 33 -5.540 12.646 1.383 1.00 0.00 C ATOM 0 HA PRO A 33 -5.563 9.888 3.169 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.723 12.078 4.403 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.991 11.821 4.321 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.647 13.779 2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.913 13.781 3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.288 13.049 0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.564 12.941 0.997 1.00 0.00 H new ATOM 454 N GLU A 34 -8.152 10.435 1.567 1.00 0.00 N ATOM 455 CA GLU A 34 -9.538 10.046 1.370 1.00 0.00 C ATOM 456 C GLU A 34 -9.617 8.619 0.825 1.00 0.00 C ATOM 457 O GLU A 34 -10.378 7.797 1.333 1.00 0.00 O ATOM 458 CB GLU A 34 -10.257 11.028 0.443 1.00 0.00 C ATOM 459 CG GLU A 34 -11.334 11.808 1.199 1.00 0.00 C ATOM 460 CD GLU A 34 -11.458 13.235 0.660 1.00 0.00 C ATOM 461 OE1 GLU A 34 -11.304 13.392 -0.570 1.00 0.00 O ATOM 462 OE2 GLU A 34 -11.705 14.136 1.490 1.00 0.00 O ATOM 0 H GLU A 34 -7.690 10.803 0.735 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.043 10.073 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.535 11.722 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -10.711 10.485 -0.386 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.292 11.296 1.106 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.090 11.836 2.261 1.00 0.00 H new ATOM 469 N VAL A 35 -8.820 8.368 -0.203 1.00 0.00 N ATOM 470 CA VAL A 35 -8.790 7.054 -0.823 1.00 0.00 C ATOM 471 C VAL A 35 -8.326 6.020 0.205 1.00 0.00 C ATOM 472 O VAL A 35 -8.865 4.916 0.267 1.00 0.00 O ATOM 473 CB VAL A 35 -7.913 7.086 -2.076 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.429 7.015 -1.709 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.294 5.962 -3.041 1.00 0.00 C ATOM 0 H VAL A 35 -8.190 9.052 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.789 6.763 -1.149 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.087 8.035 -2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.828 7.039 -2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.169 7.866 -1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.232 6.089 -1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.655 6.008 -3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.163 4.999 -2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.336 6.077 -3.341 1.00 0.00 H new ATOM 485 N GLU A 36 -7.331 6.414 0.985 1.00 0.00 N ATOM 486 CA GLU A 36 -6.788 5.536 2.007 1.00 0.00 C ATOM 487 C GLU A 36 -7.878 5.149 3.009 1.00 0.00 C ATOM 488 O GLU A 36 -7.704 4.217 3.792 1.00 0.00 O ATOM 489 CB GLU A 36 -5.598 6.188 2.716 1.00 0.00 C ATOM 490 CG GLU A 36 -6.062 7.012 3.919 1.00 0.00 C ATOM 491 CD GLU A 36 -4.939 7.920 4.426 1.00 0.00 C ATOM 492 OE1 GLU A 36 -4.093 8.298 3.588 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.954 8.216 5.640 1.00 0.00 O ATOM 0 H GLU A 36 -6.886 7.330 0.930 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.427 4.628 1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.900 5.418 3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.060 6.829 2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.925 7.616 3.640 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.385 6.345 4.719 1.00 0.00 H new ATOM 500 N THR A 37 -8.978 5.886 2.951 1.00 0.00 N ATOM 501 CA THR A 37 -10.096 5.632 3.844 1.00 0.00 C ATOM 502 C THR A 37 -11.095 4.676 3.188 1.00 0.00 C ATOM 503 O THR A 37 -11.382 3.608 3.727 1.00 0.00 O ATOM 504 CB THR A 37 -10.709 6.980 4.229 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.624 7.702 4.807 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.723 6.858 5.368 1.00 0.00 C ATOM 0 H THR A 37 -9.119 6.658 2.300 1.00 0.00 H new ATOM 0 HA THR A 37 -9.768 5.135 4.757 1.00 0.00 H new ATOM 0 HB THR A 37 -11.193 7.421 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.322 8.394 4.182 1.00 0.00 H new ATOM 0 HG21 THR A 37 -12.128 7.843 5.602 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.533 6.195 5.064 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.231 6.449 6.251 1.00 0.00 H new ATOM 514 N ILE A 38 -11.596 5.094 2.036 1.00 0.00 N ATOM 515 CA ILE A 38 -12.556 4.288 1.301 1.00 0.00 C ATOM 516 C ILE A 38 -11.869 3.018 0.795 1.00 0.00 C ATOM 517 O ILE A 38 -12.427 1.926 0.888 1.00 0.00 O ATOM 518 CB ILE A 38 -13.214 5.115 0.194 1.00 0.00 C ATOM 519 CG1 ILE A 38 -13.970 6.310 0.778 1.00 0.00 C ATOM 520 CG2 ILE A 38 -14.113 4.240 -0.682 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.084 7.556 0.810 1.00 0.00 C ATOM 0 H ILE A 38 -11.355 5.981 1.593 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.368 3.972 1.956 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.429 5.514 -0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -14.861 6.508 0.182 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.308 6.073 1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.569 4.852 -1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.517 3.452 -1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.895 3.793 -0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.645 8.391 1.229 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.206 7.363 1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -12.768 7.804 -0.203 1.00 0.00 H new ATOM 533 N ALA A 39 -10.667 3.204 0.269 1.00 0.00 N ATOM 534 CA ALA A 39 -9.897 2.087 -0.252 1.00 0.00 C ATOM 535 C ALA A 39 -9.667 1.067 0.865 1.00 0.00 C ATOM 536 O ALA A 39 -9.732 -0.139 0.632 1.00 0.00 O ATOM 537 CB ALA A 39 -8.587 2.604 -0.849 1.00 0.00 C ATOM 0 H ALA A 39 -10.207 4.111 0.192 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.442 1.584 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.010 1.766 -1.240 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.806 3.302 -1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.011 3.113 -0.076 1.00 0.00 H new ATOM 543 N LEU A 40 -9.402 1.588 2.054 1.00 0.00 N ATOM 544 CA LEU A 40 -9.161 0.738 3.207 1.00 0.00 C ATOM 545 C LEU A 40 -10.497 0.206 3.731 1.00 0.00 C ATOM 546 O LEU A 40 -10.623 -0.981 4.028 1.00 0.00 O ATOM 547 CB LEU A 40 -8.340 1.484 4.261 1.00 0.00 C ATOM 548 CG LEU A 40 -6.874 1.741 3.910 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.173 2.525 5.022 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.149 0.433 3.586 1.00 0.00 C ATOM 0 H LEU A 40 -9.349 2.589 2.244 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.562 -0.127 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.820 2.443 4.455 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.376 0.916 5.190 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.842 2.357 3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.132 2.694 4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.672 3.484 5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.215 1.956 5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.109 0.645 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.190 -0.229 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.632 -0.050 2.736 1.00 0.00 H new ATOM 562 N GLN A 41 -11.460 1.111 3.828 1.00 0.00 N ATOM 563 CA GLN A 41 -12.782 0.748 4.311 1.00 0.00 C ATOM 564 C GLN A 41 -13.348 -0.411 3.488 1.00 0.00 C ATOM 565 O GLN A 41 -14.013 -1.294 4.028 1.00 0.00 O ATOM 566 CB GLN A 41 -13.725 1.952 4.284 1.00 0.00 C ATOM 567 CG GLN A 41 -13.838 2.592 5.669 1.00 0.00 C ATOM 568 CD GLN A 41 -14.494 3.972 5.584 1.00 0.00 C ATOM 569 OE1 GLN A 41 -14.803 4.476 4.516 1.00 0.00 O ATOM 570 NE2 GLN A 41 -14.688 4.552 6.764 1.00 0.00 N ATOM 0 H GLN A 41 -11.351 2.095 3.580 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.692 0.422 5.347 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.360 2.688 3.568 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.712 1.638 3.943 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.423 1.947 6.325 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -12.847 2.683 6.113 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.406 4.074 7.620 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -15.119 5.475 6.814 1.00 0.00 H new ATOM 579 N ASN A 42 -13.063 -0.371 2.195 1.00 0.00 N ATOM 580 CA ASN A 42 -13.535 -1.407 1.292 1.00 0.00 C ATOM 581 C ASN A 42 -12.701 -2.673 1.494 1.00 0.00 C ATOM 582 O ASN A 42 -13.237 -3.726 1.835 1.00 0.00 O ATOM 583 CB ASN A 42 -13.390 -0.973 -0.168 1.00 0.00 C ATOM 584 CG ASN A 42 -14.743 -0.566 -0.756 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.434 -1.347 -1.389 1.00 0.00 O ATOM 586 ND2 ASN A 42 -15.080 0.697 -0.513 1.00 0.00 N ATOM 0 H ASN A 42 -12.511 0.363 1.751 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.587 -1.591 1.511 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.694 -0.137 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.966 -1.789 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -15.964 1.065 -0.864 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.454 1.297 0.024 1.00 0.00 H new ATOM 593 N ASN A 43 -11.402 -2.528 1.276 1.00 0.00 N ATOM 594 CA ASN A 43 -10.488 -3.647 1.430 1.00 0.00 C ATOM 595 C ASN A 43 -10.734 -4.319 2.782 1.00 0.00 C ATOM 596 O ASN A 43 -10.451 -5.504 2.951 1.00 0.00 O ATOM 597 CB ASN A 43 -9.032 -3.179 1.393 1.00 0.00 C ATOM 598 CG ASN A 43 -8.641 -2.714 -0.012 1.00 0.00 C ATOM 599 OD1 ASN A 43 -9.033 -3.287 -1.015 1.00 0.00 O ATOM 600 ND2 ASN A 43 -7.848 -1.646 -0.027 1.00 0.00 N ATOM 0 H ASN A 43 -10.961 -1.653 0.994 1.00 0.00 H new ATOM 0 HA ASN A 43 -10.665 -4.341 0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.890 -2.364 2.102 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.377 -3.992 1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.531 -1.259 -0.916 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.557 -1.215 0.850 1.00 0.00 H new ATOM 607 N ARG A 44 -11.259 -3.533 3.710 1.00 0.00 N ATOM 608 CA ARG A 44 -11.547 -4.036 5.042 1.00 0.00 C ATOM 609 C ARG A 44 -12.346 -5.339 4.956 1.00 0.00 C ATOM 610 O ARG A 44 -12.174 -6.232 5.785 1.00 0.00 O ATOM 611 CB ARG A 44 -12.339 -3.013 5.859 1.00 0.00 C ATOM 612 CG ARG A 44 -11.786 -2.901 7.281 1.00 0.00 C ATOM 613 CD ARG A 44 -12.273 -4.061 8.152 1.00 0.00 C ATOM 614 NE ARG A 44 -11.187 -4.507 9.053 1.00 0.00 N ATOM 615 CZ ARG A 44 -11.385 -5.210 10.177 1.00 0.00 C ATOM 616 NH1 ARG A 44 -12.628 -5.551 10.544 1.00 0.00 N ATOM 617 NH2 ARG A 44 -10.340 -5.572 10.933 1.00 0.00 N ATOM 0 H ARG A 44 -11.493 -2.551 3.566 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.595 -4.221 5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -12.295 -2.040 5.370 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -13.389 -3.305 5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -10.696 -2.896 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -12.097 -1.954 7.723 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -13.138 -3.749 8.738 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -12.597 -4.889 7.522 1.00 0.00 H new ATOM 0 HE ARG A 44 -10.228 -4.264 8.803 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -13.423 -5.276 9.968 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -12.779 -6.086 11.399 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.394 -5.313 10.653 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.490 -6.107 11.788 1.00 0.00 H new ATOM 631 N GLU A 45 -13.202 -5.405 3.947 1.00 0.00 N ATOM 632 CA GLU A 45 -14.027 -6.583 3.742 1.00 0.00 C ATOM 633 C GLU A 45 -13.273 -7.622 2.910 1.00 0.00 C ATOM 634 O GLU A 45 -13.295 -8.810 3.226 1.00 0.00 O ATOM 635 CB GLU A 45 -15.357 -6.212 3.082 1.00 0.00 C ATOM 636 CG GLU A 45 -16.353 -5.682 4.115 1.00 0.00 C ATOM 637 CD GLU A 45 -17.634 -5.189 3.439 1.00 0.00 C ATOM 638 OE1 GLU A 45 -18.103 -5.901 2.526 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.115 -4.111 3.852 1.00 0.00 O ATOM 0 H GLU A 45 -13.342 -4.662 3.263 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.251 -7.020 4.715 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.188 -5.457 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.776 -7.086 2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -16.594 -6.469 4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.899 -4.867 4.679 1.00 0.00 H new ATOM 646 N ASN A 46 -12.622 -7.136 1.863 1.00 0.00 N ATOM 647 CA ASN A 46 -11.862 -8.007 0.984 1.00 0.00 C ATOM 648 C ASN A 46 -10.757 -8.697 1.786 1.00 0.00 C ATOM 649 O ASN A 46 -10.133 -8.079 2.648 1.00 0.00 O ATOM 650 CB ASN A 46 -11.201 -7.211 -0.144 1.00 0.00 C ATOM 651 CG ASN A 46 -12.250 -6.645 -1.103 1.00 0.00 C ATOM 652 OD1 ASN A 46 -13.434 -6.595 -0.810 1.00 0.00 O ATOM 653 ND2 ASN A 46 -11.752 -6.222 -2.261 1.00 0.00 N ATOM 0 H ASN A 46 -12.606 -6.150 1.604 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.550 -8.736 0.556 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.612 -6.397 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.511 -7.853 -0.692 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.371 -5.826 -2.968 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.751 -6.293 -2.442 1.00 0.00 H new ATOM 660 N GLN A 47 -10.549 -9.968 1.475 1.00 0.00 N ATOM 661 CA GLN A 47 -9.530 -10.748 2.156 1.00 0.00 C ATOM 662 C GLN A 47 -8.215 -10.701 1.375 1.00 0.00 C ATOM 663 O GLN A 47 -7.139 -10.626 1.967 1.00 0.00 O ATOM 664 CB GLN A 47 -9.993 -12.191 2.365 1.00 0.00 C ATOM 665 CG GLN A 47 -9.578 -12.705 3.745 1.00 0.00 C ATOM 666 CD GLN A 47 -9.999 -14.164 3.935 1.00 0.00 C ATOM 667 OE1 GLN A 47 -10.660 -14.760 3.101 1.00 0.00 O ATOM 668 NE2 GLN A 47 -9.580 -14.703 5.077 1.00 0.00 N ATOM 0 H GLN A 47 -11.069 -10.477 0.760 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.361 -10.310 3.140 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.077 -12.248 2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.566 -12.829 1.592 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.498 -12.616 3.861 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.033 -12.087 4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.030 -14.147 5.732 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.809 -15.672 5.298 1.00 0.00 H new ATOM 677 N ALA A 48 -8.344 -10.748 0.057 1.00 0.00 N ATOM 678 CA ALA A 48 -7.180 -10.712 -0.811 1.00 0.00 C ATOM 679 C ALA A 48 -6.227 -9.613 -0.334 1.00 0.00 C ATOM 680 O ALA A 48 -5.036 -9.857 -0.147 1.00 0.00 O ATOM 681 CB ALA A 48 -7.628 -10.506 -2.259 1.00 0.00 C ATOM 0 H ALA A 48 -9.238 -10.811 -0.431 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.641 -11.658 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.754 -10.479 -2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.279 -11.327 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.171 -9.564 -2.341 1.00 0.00 H new ATOM 687 N PHE A 49 -6.788 -8.427 -0.150 1.00 0.00 N ATOM 688 CA PHE A 49 -6.003 -7.290 0.301 1.00 0.00 C ATOM 689 C PHE A 49 -5.599 -7.451 1.768 1.00 0.00 C ATOM 690 O PHE A 49 -5.944 -6.620 2.606 1.00 0.00 O ATOM 691 CB PHE A 49 -6.890 -6.051 0.162 1.00 0.00 C ATOM 692 CG PHE A 49 -7.038 -5.550 -1.275 1.00 0.00 C ATOM 693 CD1 PHE A 49 -5.952 -5.077 -1.946 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.254 -5.576 -1.884 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.089 -4.612 -3.280 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.391 -5.111 -3.218 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.306 -4.638 -3.888 1.00 0.00 C ATOM 0 H PHE A 49 -7.776 -8.229 -0.305 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.092 -7.207 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.879 -6.278 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.476 -5.250 0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.986 -5.056 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -9.116 -5.951 -1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.227 -4.238 -3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.357 -5.133 -3.701 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.410 -4.283 -4.903 1.00 0.00 H new ATOM 707 N SER A 50 -4.872 -8.527 2.034 1.00 0.00 N ATOM 708 CA SER A 50 -4.417 -8.808 3.385 1.00 0.00 C ATOM 709 C SER A 50 -3.012 -8.238 3.592 1.00 0.00 C ATOM 710 O SER A 50 -2.551 -8.114 4.726 1.00 0.00 O ATOM 711 CB SER A 50 -4.427 -10.312 3.668 1.00 0.00 C ATOM 712 OG SER A 50 -3.858 -11.060 2.597 1.00 0.00 O ATOM 0 H SER A 50 -4.587 -9.214 1.336 1.00 0.00 H new ATOM 0 HA SER A 50 -5.103 -8.330 4.084 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.873 -10.512 4.585 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.452 -10.642 3.837 1.00 0.00 H new ATOM 0 HG SER A 50 -3.882 -12.015 2.816 1.00 0.00 H new ATOM 718 N PHE A 51 -2.372 -7.907 2.481 1.00 0.00 N ATOM 719 CA PHE A 51 -1.030 -7.354 2.527 1.00 0.00 C ATOM 720 C PHE A 51 -1.050 -5.907 3.024 1.00 0.00 C ATOM 721 O PHE A 51 -0.001 -5.325 3.296 1.00 0.00 O ATOM 722 CB PHE A 51 -0.485 -7.382 1.097 1.00 0.00 C ATOM 723 CG PHE A 51 -1.218 -6.446 0.134 1.00 0.00 C ATOM 724 CD1 PHE A 51 -0.925 -5.118 0.120 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.163 -6.943 -0.709 1.00 0.00 C ATOM 726 CE1 PHE A 51 -1.606 -4.250 -0.774 1.00 0.00 C ATOM 727 CE2 PHE A 51 -2.844 -6.075 -1.603 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.551 -4.747 -1.617 1.00 0.00 C ATOM 0 H PHE A 51 -2.758 -8.011 1.543 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.411 -7.936 3.210 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.571 -7.113 1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.547 -8.401 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.174 -4.724 0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.395 -7.998 -0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.374 -3.195 -0.785 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.595 -6.469 -2.272 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.069 -4.087 -2.297 1.00 0.00 H new ATOM 738 N LEU A 52 -2.256 -5.368 3.128 1.00 0.00 N ATOM 739 CA LEU A 52 -2.426 -4.000 3.588 1.00 0.00 C ATOM 740 C LEU A 52 -2.372 -3.970 5.117 1.00 0.00 C ATOM 741 O LEU A 52 -1.926 -2.987 5.706 1.00 0.00 O ATOM 742 CB LEU A 52 -3.706 -3.395 3.006 1.00 0.00 C ATOM 743 CG LEU A 52 -3.718 -3.182 1.491 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.137 -2.906 0.988 1.00 0.00 C ATOM 745 CD2 LEU A 52 -2.741 -2.078 1.084 1.00 0.00 C ATOM 0 H LEU A 52 -3.124 -5.853 2.902 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.611 -3.373 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.542 -4.043 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.883 -2.434 3.490 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.380 -4.102 1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.118 -2.758 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.779 -3.754 1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.526 -2.009 1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.770 -1.947 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.024 -1.144 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.732 -2.354 1.389 1.00 0.00 H new ATOM 757 N TYR A 53 -2.831 -5.059 5.715 1.00 0.00 N ATOM 758 CA TYR A 53 -2.841 -5.170 7.164 1.00 0.00 C ATOM 759 C TYR A 53 -1.626 -5.956 7.661 1.00 0.00 C ATOM 760 O TYR A 53 -0.796 -5.423 8.396 1.00 0.00 O ATOM 761 CB TYR A 53 -4.113 -5.941 7.520 1.00 0.00 C ATOM 762 CG TYR A 53 -5.310 -5.613 6.626 1.00 0.00 C ATOM 763 CD1 TYR A 53 -5.721 -4.304 6.475 1.00 0.00 C ATOM 764 CD2 TYR A 53 -5.980 -6.626 5.970 1.00 0.00 C ATOM 765 CE1 TYR A 53 -6.848 -3.995 5.633 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.106 -6.317 5.128 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.485 -5.017 5.001 1.00 0.00 C ATOM 768 OH TYR A 53 -8.549 -4.726 4.206 1.00 0.00 O ATOM 0 H TYR A 53 -3.199 -5.873 5.223 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.809 -4.183 7.625 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.908 -7.010 7.457 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.377 -5.728 8.556 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.197 -3.511 6.988 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.659 -7.650 6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.180 -2.975 5.506 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.638 -7.100 4.609 1.00 0.00 H new ATOM 0 HH TYR A 53 -9.065 -5.542 4.039 1.00 0.00 H new ATOM 778 N ASP A 54 -1.560 -7.210 7.240 1.00 0.00 N ATOM 779 CA ASP A 54 -0.461 -8.075 7.633 1.00 0.00 C ATOM 780 C ASP A 54 0.866 -7.384 7.314 1.00 0.00 C ATOM 781 O ASP A 54 1.241 -7.259 6.149 1.00 0.00 O ATOM 782 CB ASP A 54 -0.500 -9.399 6.867 1.00 0.00 C ATOM 783 CG ASP A 54 -0.182 -10.640 7.704 1.00 0.00 C ATOM 784 OD1 ASP A 54 1.012 -10.812 8.033 1.00 0.00 O ATOM 785 OD2 ASP A 54 -1.140 -11.388 7.997 1.00 0.00 O ATOM 0 H ASP A 54 -2.250 -7.648 6.630 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.554 -8.273 8.701 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.491 -9.519 6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.209 -9.345 6.041 1.00 0.00 H new ATOM 790 N PRO A 55 1.559 -6.941 8.397 1.00 0.00 N ATOM 791 CA PRO A 55 2.836 -6.265 8.244 1.00 0.00 C ATOM 792 C PRO A 55 3.945 -7.261 7.898 1.00 0.00 C ATOM 793 O PRO A 55 4.697 -7.053 6.947 1.00 0.00 O ATOM 794 CB PRO A 55 3.067 -5.555 9.568 1.00 0.00 C ATOM 795 CG PRO A 55 2.146 -6.232 10.570 1.00 0.00 C ATOM 796 CD PRO A 55 1.146 -7.071 9.792 1.00 0.00 C ATOM 0 HA PRO A 55 2.838 -5.552 7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.109 -5.636 9.878 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.841 -4.492 9.486 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.720 -6.858 11.253 1.00 0.00 H new ATOM 0 HG3 PRO A 55 1.630 -5.488 11.177 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.166 -8.112 10.115 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.128 -6.711 9.939 1.00 0.00 H new ATOM 804 N ASN A 56 4.012 -8.321 8.690 1.00 0.00 N ATOM 805 CA ASN A 56 5.017 -9.349 8.479 1.00 0.00 C ATOM 806 C ASN A 56 5.090 -9.687 6.989 1.00 0.00 C ATOM 807 O ASN A 56 6.155 -10.033 6.479 1.00 0.00 O ATOM 808 CB ASN A 56 4.662 -10.630 9.238 1.00 0.00 C ATOM 809 CG ASN A 56 5.298 -10.638 10.629 1.00 0.00 C ATOM 810 OD1 ASN A 56 6.504 -10.727 10.788 1.00 0.00 O ATOM 811 ND2 ASN A 56 4.422 -10.539 11.625 1.00 0.00 N ATOM 0 H ASN A 56 3.387 -8.490 9.478 1.00 0.00 H new ATOM 0 HA ASN A 56 5.971 -8.967 8.842 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.579 -10.715 9.329 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.003 -11.498 8.673 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.747 -10.534 12.592 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.425 -10.468 11.422 1.00 0.00 H new ATOM 818 N SER A 57 3.945 -9.576 6.333 1.00 0.00 N ATOM 819 CA SER A 57 3.866 -9.866 4.911 1.00 0.00 C ATOM 820 C SER A 57 4.623 -8.799 4.117 1.00 0.00 C ATOM 821 O SER A 57 4.332 -7.609 4.235 1.00 0.00 O ATOM 822 CB SER A 57 2.411 -9.942 4.444 1.00 0.00 C ATOM 823 OG SER A 57 1.855 -8.650 4.214 1.00 0.00 O ATOM 0 H SER A 57 3.064 -9.289 6.759 1.00 0.00 H new ATOM 0 HA SER A 57 4.327 -10.838 4.734 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.355 -10.529 3.527 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.817 -10.464 5.194 1.00 0.00 H new ATOM 0 HG SER A 57 1.869 -8.135 5.047 1.00 0.00 H new ATOM 829 N GLN A 58 5.578 -9.263 3.325 1.00 0.00 N ATOM 830 CA GLN A 58 6.379 -8.364 2.512 1.00 0.00 C ATOM 831 C GLN A 58 5.477 -7.521 1.607 1.00 0.00 C ATOM 832 O GLN A 58 5.898 -6.485 1.096 1.00 0.00 O ATOM 833 CB GLN A 58 7.409 -9.139 1.689 1.00 0.00 C ATOM 834 CG GLN A 58 8.820 -8.938 2.247 1.00 0.00 C ATOM 835 CD GLN A 58 9.170 -10.030 3.259 1.00 0.00 C ATOM 836 OE1 GLN A 58 9.155 -9.826 4.462 1.00 0.00 O ATOM 837 NE2 GLN A 58 9.486 -11.198 2.707 1.00 0.00 N ATOM 0 H GLN A 58 5.815 -10.250 3.229 1.00 0.00 H new ATOM 0 HA GLN A 58 6.924 -7.693 3.177 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.160 -10.200 1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.374 -8.808 0.651 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.543 -8.948 1.431 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.891 -7.960 2.723 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.479 -11.301 1.692 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.736 -11.991 3.298 1.00 0.00 H new ATOM 846 N GLY A 59 4.252 -7.998 1.437 1.00 0.00 N ATOM 847 CA GLY A 59 3.287 -7.302 0.603 1.00 0.00 C ATOM 848 C GLY A 59 3.028 -5.888 1.128 1.00 0.00 C ATOM 849 O GLY A 59 2.942 -4.939 0.351 1.00 0.00 O ATOM 0 H GLY A 59 3.906 -8.858 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.656 -7.252 -0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.352 -7.862 0.578 1.00 0.00 H new ATOM 853 N TYR A 60 2.909 -5.793 2.445 1.00 0.00 N ATOM 854 CA TYR A 60 2.661 -4.512 3.083 1.00 0.00 C ATOM 855 C TYR A 60 3.793 -3.525 2.790 1.00 0.00 C ATOM 856 O TYR A 60 3.542 -2.369 2.451 1.00 0.00 O ATOM 857 CB TYR A 60 2.620 -4.790 4.587 1.00 0.00 C ATOM 858 CG TYR A 60 2.410 -3.542 5.445 1.00 0.00 C ATOM 859 CD1 TYR A 60 1.165 -2.949 5.508 1.00 0.00 C ATOM 860 CD2 TYR A 60 3.465 -3.009 6.158 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.967 -1.774 6.316 1.00 0.00 C ATOM 862 CE2 TYR A 60 3.267 -1.834 6.966 1.00 0.00 C ATOM 863 CZ TYR A 60 2.028 -1.274 7.005 1.00 0.00 C ATOM 864 OH TYR A 60 1.841 -0.164 7.769 1.00 0.00 O ATOM 0 H TYR A 60 2.980 -6.583 3.087 1.00 0.00 H new ATOM 0 HA TYR A 60 1.734 -4.073 2.714 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.818 -5.499 4.793 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.553 -5.269 4.883 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.339 -3.367 4.951 1.00 0.00 H new ATOM 0 HD2 TYR A 60 4.439 -3.473 6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.002 -1.300 6.374 1.00 0.00 H new ATOM 0 HE2 TYR A 60 4.084 -1.407 7.529 1.00 0.00 H new ATOM 0 HH TYR A 60 2.685 0.079 8.204 1.00 0.00 H new ATOM 874 N ARG A 61 5.015 -4.017 2.931 1.00 0.00 N ATOM 875 CA ARG A 61 6.186 -3.193 2.685 1.00 0.00 C ATOM 876 C ARG A 61 6.250 -2.786 1.212 1.00 0.00 C ATOM 877 O ARG A 61 6.277 -1.598 0.892 1.00 0.00 O ATOM 878 CB ARG A 61 7.471 -3.936 3.058 1.00 0.00 C ATOM 879 CG ARG A 61 7.670 -3.958 4.575 1.00 0.00 C ATOM 880 CD ARG A 61 7.573 -5.385 5.120 1.00 0.00 C ATOM 881 NE ARG A 61 8.729 -5.671 5.999 1.00 0.00 N ATOM 882 CZ ARG A 61 9.031 -4.963 7.096 1.00 0.00 C ATOM 883 NH1 ARG A 61 8.266 -3.924 7.455 1.00 0.00 N ATOM 884 NH2 ARG A 61 10.099 -5.295 7.834 1.00 0.00 N ATOM 0 H ARG A 61 5.220 -4.976 3.212 1.00 0.00 H new ATOM 0 HA ARG A 61 6.101 -2.302 3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.429 -4.957 2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.325 -3.454 2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.643 -3.535 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.918 -3.330 5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.644 -5.508 5.676 1.00 0.00 H new ATOM 0 HD3 ARG A 61 7.548 -6.097 4.295 1.00 0.00 H new ATOM 0 HE ARG A 61 9.333 -6.456 5.755 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.453 -3.671 6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 61 8.496 -3.386 8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.682 -6.086 7.561 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.329 -4.756 8.669 1.00 0.00 H new ATOM 898 N TYR A 62 6.273 -3.795 0.353 1.00 0.00 N ATOM 899 CA TYR A 62 6.333 -3.557 -1.079 1.00 0.00 C ATOM 900 C TYR A 62 5.226 -2.598 -1.523 1.00 0.00 C ATOM 901 O TYR A 62 5.420 -1.803 -2.441 1.00 0.00 O ATOM 902 CB TYR A 62 6.108 -4.918 -1.742 1.00 0.00 C ATOM 903 CG TYR A 62 5.705 -4.833 -3.216 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.461 -4.346 -3.564 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.585 -5.244 -4.196 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.082 -4.266 -4.951 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.206 -5.164 -5.583 1.00 0.00 C ATOM 908 CZ TYR A 62 4.973 -4.679 -5.892 1.00 0.00 C ATOM 909 OH TYR A 62 4.615 -4.604 -7.202 1.00 0.00 O ATOM 0 H TYR A 62 6.251 -4.779 0.621 1.00 0.00 H new ATOM 0 HA TYR A 62 7.288 -3.110 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.022 -5.507 -1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.333 -5.454 -1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.772 -4.025 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.558 -5.626 -3.923 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.112 -3.887 -5.238 1.00 0.00 H new ATOM 0 HE2 TYR A 62 6.885 -5.482 -6.360 1.00 0.00 H new ATOM 0 HH TYR A 62 3.997 -5.334 -7.415 1.00 0.00 H new ATOM 919 N TYR A 63 4.090 -2.705 -0.850 1.00 0.00 N ATOM 920 CA TYR A 63 2.952 -1.857 -1.163 1.00 0.00 C ATOM 921 C TYR A 63 3.214 -0.410 -0.741 1.00 0.00 C ATOM 922 O TYR A 63 2.964 0.519 -1.508 1.00 0.00 O ATOM 923 CB TYR A 63 1.779 -2.408 -0.351 1.00 0.00 C ATOM 924 CG TYR A 63 0.674 -1.385 -0.080 1.00 0.00 C ATOM 925 CD1 TYR A 63 -0.269 -1.115 -1.051 1.00 0.00 C ATOM 926 CD2 TYR A 63 0.621 -0.731 1.134 1.00 0.00 C ATOM 927 CE1 TYR A 63 -1.309 -0.152 -0.797 1.00 0.00 C ATOM 928 CE2 TYR A 63 -0.419 0.232 1.388 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.333 0.474 0.410 1.00 0.00 C ATOM 930 OH TYR A 63 -2.315 1.384 0.650 1.00 0.00 O ATOM 0 H TYR A 63 3.933 -3.366 -0.089 1.00 0.00 H new ATOM 0 HA TYR A 63 2.756 -1.859 -2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.351 -3.258 -0.882 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.154 -2.783 0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -0.227 -1.626 -2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.359 -0.941 1.893 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.053 0.068 -1.548 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.472 0.751 2.334 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.208 1.750 1.553 1.00 0.00 H new ATOM 940 N ARG A 64 3.715 -0.264 0.476 1.00 0.00 N ATOM 941 CA ARG A 64 4.014 1.055 1.009 1.00 0.00 C ATOM 942 C ARG A 64 5.068 1.750 0.145 1.00 0.00 C ATOM 943 O ARG A 64 4.954 2.941 -0.141 1.00 0.00 O ATOM 944 CB ARG A 64 4.524 0.964 2.449 1.00 0.00 C ATOM 945 CG ARG A 64 3.380 1.147 3.448 1.00 0.00 C ATOM 946 CD ARG A 64 3.146 2.628 3.749 1.00 0.00 C ATOM 947 NE ARG A 64 4.354 3.215 4.372 1.00 0.00 N ATOM 948 CZ ARG A 64 5.315 3.853 3.691 1.00 0.00 C ATOM 949 NH1 ARG A 64 5.217 3.991 2.362 1.00 0.00 N ATOM 950 NH2 ARG A 64 6.376 4.354 4.339 1.00 0.00 N ATOM 0 H ARG A 64 3.922 -1.037 1.109 1.00 0.00 H new ATOM 0 HA ARG A 64 3.091 1.634 0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.001 -0.003 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.285 1.726 2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.468 0.705 3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.611 0.617 4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.906 3.161 2.829 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.291 2.741 4.416 1.00 0.00 H new ATOM 0 HE ARG A 64 4.461 3.128 5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.410 3.610 1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.949 4.477 1.844 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.452 4.249 5.351 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.108 4.840 3.820 1.00 0.00 H new ATOM 964 N GLN A 65 6.070 0.977 -0.246 1.00 0.00 N ATOM 965 CA GLN A 65 7.144 1.504 -1.072 1.00 0.00 C ATOM 966 C GLN A 65 6.572 2.154 -2.334 1.00 0.00 C ATOM 967 O GLN A 65 6.850 3.319 -2.617 1.00 0.00 O ATOM 968 CB GLN A 65 8.150 0.409 -1.427 1.00 0.00 C ATOM 969 CG GLN A 65 9.570 0.974 -1.511 1.00 0.00 C ATOM 970 CD GLN A 65 10.505 0.003 -2.235 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.695 -1.133 -1.832 1.00 0.00 O ATOM 972 NE2 GLN A 65 11.077 0.512 -3.322 1.00 0.00 N ATOM 0 H GLN A 65 6.161 -0.010 -0.006 1.00 0.00 H new ATOM 0 HA GLN A 65 7.674 2.267 -0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.113 -0.381 -0.677 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.878 -0.044 -2.380 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.555 1.929 -2.036 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.948 1.168 -0.507 1.00 0.00 H new ATOM 0 HE21 GLN A 65 10.874 1.471 -3.604 1.00 0.00 H new ATOM 0 HE22 GLN A 65 11.719 -0.057 -3.874 1.00 0.00 H new ATOM 981 N LYS A 66 5.784 1.373 -3.058 1.00 0.00 N ATOM 982 CA LYS A 66 5.172 1.858 -4.283 1.00 0.00 C ATOM 983 C LYS A 66 4.394 3.142 -3.986 1.00 0.00 C ATOM 984 O LYS A 66 4.462 4.104 -4.749 1.00 0.00 O ATOM 985 CB LYS A 66 4.323 0.761 -4.929 1.00 0.00 C ATOM 986 CG LYS A 66 5.192 -0.185 -5.762 1.00 0.00 C ATOM 987 CD LYS A 66 5.557 0.448 -7.106 1.00 0.00 C ATOM 988 CE LYS A 66 6.484 -0.467 -7.909 1.00 0.00 C ATOM 989 NZ LYS A 66 6.279 -0.267 -9.361 1.00 0.00 N ATOM 0 H LYS A 66 5.555 0.408 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 66 5.938 2.111 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.802 0.196 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.560 1.212 -5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.101 -0.429 -5.212 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.660 -1.121 -5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 66 4.650 0.645 -7.678 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.044 1.409 -6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 66 7.522 -0.260 -7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 66 6.292 -1.508 -7.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 5.818 -1.107 -9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 5.676 0.566 -9.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.198 -0.120 -9.824 1.00 0.00 H new ATOM 1003 N LEU A 67 3.673 3.115 -2.875 1.00 0.00 N ATOM 1004 CA LEU A 67 2.883 4.264 -2.467 1.00 0.00 C ATOM 1005 C LEU A 67 3.769 5.511 -2.462 1.00 0.00 C ATOM 1006 O LEU A 67 3.612 6.392 -3.305 1.00 0.00 O ATOM 1007 CB LEU A 67 2.195 3.993 -1.127 1.00 0.00 C ATOM 1008 CG LEU A 67 0.885 4.746 -0.882 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.087 4.550 -2.047 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.264 4.343 0.457 1.00 0.00 C ATOM 0 H LEU A 67 3.619 2.315 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 67 2.079 4.446 -3.181 1.00 0.00 H new ATOM 0 HB2 LEU A 67 1.996 2.924 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.891 4.244 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 67 1.109 5.811 -0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.009 5.095 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.365 4.926 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.310 3.489 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.666 4.892 0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.057 3.273 0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 67 0.958 4.576 1.265 1.00 0.00 H new ATOM 1022 N ASP A 68 4.682 5.545 -1.502 1.00 0.00 N ATOM 1023 CA ASP A 68 5.594 6.669 -1.377 1.00 0.00 C ATOM 1024 C ASP A 68 6.184 6.998 -2.749 1.00 0.00 C ATOM 1025 O ASP A 68 6.316 8.167 -3.108 1.00 0.00 O ATOM 1026 CB ASP A 68 6.751 6.337 -0.432 1.00 0.00 C ATOM 1027 CG ASP A 68 7.245 7.506 0.422 1.00 0.00 C ATOM 1028 OD1 ASP A 68 6.386 8.127 1.085 1.00 0.00 O ATOM 1029 OD2 ASP A 68 8.470 7.752 0.393 1.00 0.00 O ATOM 0 H ASP A 68 4.809 4.812 -0.804 1.00 0.00 H new ATOM 0 HA ASP A 68 5.033 7.515 -0.978 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.439 5.529 0.230 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.586 5.960 -1.023 1.00 0.00 H new ATOM 1034 N GLU A 69 6.522 5.946 -3.480 1.00 0.00 N ATOM 1035 CA GLU A 69 7.095 6.108 -4.806 1.00 0.00 C ATOM 1036 C GLU A 69 6.286 7.127 -5.612 1.00 0.00 C ATOM 1037 O GLU A 69 6.817 8.154 -6.032 1.00 0.00 O ATOM 1038 CB GLU A 69 7.172 4.767 -5.538 1.00 0.00 C ATOM 1039 CG GLU A 69 8.477 4.648 -6.328 1.00 0.00 C ATOM 1040 CD GLU A 69 8.567 5.732 -7.404 1.00 0.00 C ATOM 1041 OE1 GLU A 69 8.025 5.487 -8.503 1.00 0.00 O ATOM 1042 OE2 GLU A 69 9.176 6.782 -7.103 1.00 0.00 O ATOM 0 H GLU A 69 6.410 4.978 -3.179 1.00 0.00 H new ATOM 0 HA GLU A 69 8.112 6.484 -4.698 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.103 3.951 -4.818 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.323 4.668 -6.214 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.326 4.733 -5.650 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.537 3.664 -6.792 1.00 0.00 H new ATOM 1049 N PHE A 70 5.015 6.807 -5.804 1.00 0.00 N ATOM 1050 CA PHE A 70 4.128 7.681 -6.552 1.00 0.00 C ATOM 1051 C PHE A 70 3.733 8.904 -5.721 1.00 0.00 C ATOM 1052 O PHE A 70 3.844 10.037 -6.186 1.00 0.00 O ATOM 1053 CB PHE A 70 2.871 6.872 -6.876 1.00 0.00 C ATOM 1054 CG PHE A 70 3.156 5.487 -7.461 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.274 5.280 -8.206 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.290 4.463 -7.235 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.539 3.995 -8.748 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.554 3.177 -7.778 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.673 2.970 -8.523 1.00 0.00 C ATOM 0 H PHE A 70 4.578 5.954 -5.454 1.00 0.00 H new ATOM 0 HA PHE A 70 4.628 8.034 -7.454 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.281 6.757 -5.967 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.261 7.435 -7.582 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.961 6.094 -8.386 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.402 4.627 -6.643 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.428 3.831 -9.339 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.866 2.364 -7.599 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.874 1.992 -8.936 1.00 0.00 H new ATOM 1069 N ARG A 71 3.281 8.632 -4.506 1.00 0.00 N ATOM 1070 CA ARG A 71 2.870 9.695 -3.605 1.00 0.00 C ATOM 1071 C ARG A 71 3.866 10.855 -3.663 1.00 0.00 C ATOM 1072 O ARG A 71 3.490 11.987 -3.965 1.00 0.00 O ATOM 1073 CB ARG A 71 2.769 9.189 -2.165 1.00 0.00 C ATOM 1074 CG ARG A 71 1.308 9.055 -1.732 1.00 0.00 C ATOM 1075 CD ARG A 71 1.194 8.967 -0.208 1.00 0.00 C ATOM 1076 NE ARG A 71 -0.097 9.539 0.236 1.00 0.00 N ATOM 1077 CZ ARG A 71 -0.450 9.689 1.520 1.00 0.00 C ATOM 1078 NH1 ARG A 71 0.389 9.312 2.494 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -1.642 10.217 1.829 1.00 0.00 N ATOM 0 H ARG A 71 3.190 7.690 -4.124 1.00 0.00 H new ATOM 0 HA ARG A 71 1.887 10.040 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.267 8.223 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.288 9.876 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.738 9.910 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.871 8.165 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.270 7.928 0.111 1.00 0.00 H new ATOM 0 HD3 ARG A 71 2.019 9.505 0.259 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.759 9.838 -0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.297 8.911 2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.120 9.426 3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.280 10.505 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.911 10.331 2.806 1.00 0.00 H new