USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 ASN : amide:sc= 0 X(o=-0.79,f=-0.96) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.788 K(o=-0.79,f=-2.2!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.85! K(o=-2.9!,f=-0.63) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0634 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0271 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0355 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 87:sc= 1.14 USER MOD Single : A 50 GLN : amide:sc= -0.87 X(o=-0.87,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.892 2.984 8.936 1.00 0.00 N ATOM 14 CA LEU A 12 4.192 3.263 7.652 1.00 0.00 C ATOM 15 C LEU A 12 2.735 2.782 7.744 1.00 0.00 C ATOM 16 O LEU A 12 2.443 1.827 8.435 1.00 0.00 O ATOM 17 CB LEU A 12 4.903 2.499 6.532 1.00 0.00 C ATOM 18 CG LEU A 12 6.389 2.867 6.504 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.084 2.054 5.410 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.556 4.368 6.214 1.00 0.00 C ATOM 0 HA LEU A 12 4.206 4.334 7.448 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.789 1.426 6.684 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.444 2.735 5.572 1.00 0.00 H new ATOM 0 HG LEU A 12 6.835 2.643 7.473 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.143 2.310 5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.973 0.990 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.631 2.281 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.616 4.619 6.196 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.111 4.604 5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.059 4.947 6.993 1.00 0.00 H new ATOM 32 N PRO A 13 1.822 3.427 7.043 1.00 0.00 N ATOM 33 CA PRO A 13 0.385 3.034 7.046 1.00 0.00 C ATOM 34 C PRO A 13 0.211 1.508 7.122 1.00 0.00 C ATOM 35 O PRO A 13 1.113 0.766 6.788 1.00 0.00 O ATOM 36 CB PRO A 13 -0.117 3.579 5.703 1.00 0.00 C ATOM 37 CG PRO A 13 0.719 4.797 5.435 1.00 0.00 C ATOM 38 CD PRO A 13 2.055 4.598 6.176 1.00 0.00 C ATOM 0 HA PRO A 13 -0.160 3.422 7.907 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.001 2.840 4.910 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.176 3.831 5.752 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.886 4.922 4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.214 5.697 5.786 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.874 4.420 5.479 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.320 5.479 6.761 1.00 0.00 H new ATOM 46 N PRO A 14 -0.932 1.037 7.554 1.00 0.00 N ATOM 47 CA PRO A 14 -1.197 -0.428 7.661 1.00 0.00 C ATOM 48 C PRO A 14 -1.300 -1.092 6.281 1.00 0.00 C ATOM 49 O PRO A 14 -1.409 -0.429 5.269 1.00 0.00 O ATOM 50 CB PRO A 14 -2.529 -0.506 8.419 1.00 0.00 C ATOM 51 CG PRO A 14 -3.208 0.789 8.121 1.00 0.00 C ATOM 52 CD PRO A 14 -2.096 1.831 7.987 1.00 0.00 C ATOM 0 HA PRO A 14 -0.391 -0.958 8.168 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.127 -1.353 8.084 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.369 -0.633 9.490 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.791 0.721 7.202 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.900 1.058 8.919 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.352 2.599 7.257 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.906 2.339 8.932 1.00 0.00 H new ATOM 60 N ASN A 15 -1.266 -2.395 6.237 1.00 0.00 N ATOM 61 CA ASN A 15 -1.362 -3.105 4.928 1.00 0.00 C ATOM 62 C ASN A 15 -0.321 -2.545 3.954 1.00 0.00 C ATOM 63 O ASN A 15 -0.336 -2.850 2.778 1.00 0.00 O ATOM 64 CB ASN A 15 -2.764 -2.918 4.347 1.00 0.00 C ATOM 65 CG ASN A 15 -3.768 -3.724 5.175 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.616 -4.917 5.342 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.794 -3.117 5.705 1.00 0.00 N ATOM 0 H ASN A 15 -1.176 -3.001 7.052 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.171 -4.167 5.081 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.035 -1.862 4.354 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.786 -3.246 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.468 -3.645 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.922 -2.115 5.565 1.00 0.00 H new ATOM 74 N LEU A 16 0.590 -1.736 4.440 1.00 0.00 N ATOM 75 CA LEU A 16 1.657 -1.151 3.561 1.00 0.00 C ATOM 76 C LEU A 16 3.018 -1.510 4.157 1.00 0.00 C ATOM 77 O LEU A 16 3.196 -1.503 5.359 1.00 0.00 O ATOM 78 CB LEU A 16 1.486 0.375 3.498 1.00 0.00 C ATOM 79 CG LEU A 16 2.564 1.018 2.605 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.305 0.693 1.129 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.523 2.537 2.798 1.00 0.00 C ATOM 0 H LEU A 16 0.642 -1.452 5.418 1.00 0.00 H new ATOM 0 HA LEU A 16 1.583 -1.550 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.496 0.617 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.546 0.792 4.503 1.00 0.00 H new ATOM 0 HG LEU A 16 3.540 0.623 2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.077 1.156 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.326 -0.387 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.328 1.079 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.282 3.004 2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.539 2.913 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.719 2.776 3.843 1.00 0.00 H new ATOM 93 N TYR A 17 3.976 -1.846 3.326 1.00 0.00 N ATOM 94 CA TYR A 17 5.329 -2.233 3.841 1.00 0.00 C ATOM 95 C TYR A 17 6.426 -1.523 3.062 1.00 0.00 C ATOM 96 O TYR A 17 6.195 -0.571 2.342 1.00 0.00 O ATOM 97 CB TYR A 17 5.520 -3.736 3.664 1.00 0.00 C ATOM 98 CG TYR A 17 4.361 -4.457 4.287 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.182 -4.643 3.560 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.465 -4.935 5.593 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.100 -5.311 4.141 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.385 -5.605 6.180 1.00 0.00 C ATOM 103 CZ TYR A 17 2.201 -5.793 5.453 1.00 0.00 C ATOM 104 OH TYR A 17 1.135 -6.451 6.030 1.00 0.00 O ATOM 0 H TYR A 17 3.879 -1.869 2.311 1.00 0.00 H new ATOM 0 HA TYR A 17 5.390 -1.951 4.892 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.591 -3.983 2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.454 -4.053 4.129 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.107 -4.271 2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.378 -4.788 6.151 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.188 -5.455 3.580 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.464 -5.976 7.191 1.00 0.00 H new ATOM 0 HH TYR A 17 1.372 -6.720 6.942 1.00 0.00 H new ATOM 114 N ILE A 18 7.631 -2.006 3.208 1.00 0.00 N ATOM 115 CA ILE A 18 8.799 -1.406 2.494 1.00 0.00 C ATOM 116 C ILE A 18 9.631 -2.549 1.892 1.00 0.00 C ATOM 117 O ILE A 18 9.835 -3.574 2.511 1.00 0.00 O ATOM 118 CB ILE A 18 9.629 -0.565 3.513 1.00 0.00 C ATOM 119 CG1 ILE A 18 9.440 0.940 3.240 1.00 0.00 C ATOM 120 CG2 ILE A 18 11.132 -0.894 3.448 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.153 1.354 1.939 1.00 0.00 C ATOM 0 H ILE A 18 7.860 -2.804 3.801 1.00 0.00 H new ATOM 0 HA ILE A 18 8.481 -0.745 1.688 1.00 0.00 H new ATOM 0 HB ILE A 18 9.263 -0.820 4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.377 1.170 3.166 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.834 1.518 4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.670 -0.285 4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.284 -1.949 3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.508 -0.681 2.447 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.006 2.420 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.219 1.144 2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.739 0.791 1.102 1.00 0.00 H new ATOM 133 N ARG A 19 10.115 -2.373 0.692 1.00 0.00 N ATOM 134 CA ARG A 19 10.936 -3.441 0.050 1.00 0.00 C ATOM 135 C ARG A 19 12.411 -3.204 0.383 1.00 0.00 C ATOM 136 O ARG A 19 12.835 -2.086 0.601 1.00 0.00 O ATOM 137 CB ARG A 19 10.732 -3.390 -1.469 1.00 0.00 C ATOM 138 CG ARG A 19 11.186 -4.713 -2.095 1.00 0.00 C ATOM 139 CD ARG A 19 10.962 -4.672 -3.610 1.00 0.00 C ATOM 140 NE ARG A 19 9.601 -4.136 -3.897 1.00 0.00 N ATOM 141 CZ ARG A 19 9.290 -3.755 -5.105 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.164 -3.864 -6.068 1.00 0.00 N ATOM 143 NH2 ARG A 19 8.104 -3.269 -5.351 1.00 0.00 N ATOM 0 H ARG A 19 9.977 -1.535 0.127 1.00 0.00 H new ATOM 0 HA ARG A 19 10.632 -4.420 0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.682 -3.209 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.299 -2.562 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 19 12.240 -4.886 -1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.630 -5.543 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.718 -4.046 -4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.067 -5.672 -4.031 1.00 0.00 H new ATOM 0 HE ARG A 19 8.912 -4.067 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.090 -4.247 -5.876 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.921 -3.566 -7.013 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.420 -3.187 -4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.861 -2.971 -6.296 1.00 0.00 H new ATOM 157 N ASN A 20 13.196 -4.245 0.429 1.00 0.00 N ATOM 158 CA ASN A 20 14.640 -4.071 0.753 1.00 0.00 C ATOM 159 C ASN A 20 15.282 -3.142 -0.279 1.00 0.00 C ATOM 160 O ASN A 20 16.383 -2.661 -0.095 1.00 0.00 O ATOM 161 CB ASN A 20 15.338 -5.432 0.723 1.00 0.00 C ATOM 162 CG ASN A 20 16.756 -5.299 1.286 1.00 0.00 C ATOM 163 OD1 ASN A 20 17.531 -6.234 1.235 1.00 0.00 O ATOM 164 ND2 ASN A 20 17.133 -4.171 1.825 1.00 0.00 N ATOM 0 H ASN A 20 12.901 -5.206 0.257 1.00 0.00 H new ATOM 0 HA ASN A 20 14.742 -3.636 1.747 1.00 0.00 H new ATOM 0 HB2 ASN A 20 14.770 -6.155 1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 20 15.376 -5.809 -0.299 1.00 0.00 H new ATOM 0 HD21 ASN A 20 18.076 -4.076 2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 20 16.485 -3.385 1.869 1.00 0.00 H new ATOM 171 N ASN A 21 14.600 -2.884 -1.362 1.00 0.00 N ATOM 172 CA ASN A 21 15.161 -1.986 -2.410 1.00 0.00 C ATOM 173 C ASN A 21 14.723 -0.547 -2.129 1.00 0.00 C ATOM 174 O ASN A 21 15.057 0.368 -2.855 1.00 0.00 O ATOM 175 CB ASN A 21 14.628 -2.423 -3.774 1.00 0.00 C ATOM 176 CG ASN A 21 15.254 -3.764 -4.159 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.358 -3.811 -4.664 1.00 0.00 O ATOM 178 ND2 ASN A 21 14.591 -4.867 -3.939 1.00 0.00 N ATOM 0 H ASN A 21 13.674 -3.259 -1.566 1.00 0.00 H new ATOM 0 HA ASN A 21 16.250 -2.042 -2.404 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.542 -2.512 -3.741 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.863 -1.670 -4.527 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.000 -5.767 -4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.664 -4.829 -3.515 1.00 0.00 H new ATOM 185 N GLY A 22 13.977 -0.341 -1.076 1.00 0.00 N ATOM 186 CA GLY A 22 13.514 1.038 -0.738 1.00 0.00 C ATOM 187 C GLY A 22 12.201 1.334 -1.467 1.00 0.00 C ATOM 188 O GLY A 22 11.684 2.431 -1.413 1.00 0.00 O ATOM 0 H GLY A 22 13.667 -1.070 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.372 1.131 0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.272 1.767 -1.024 1.00 0.00 H new ATOM 192 N TYR A 23 11.660 0.362 -2.151 1.00 0.00 N ATOM 193 CA TYR A 23 10.379 0.580 -2.888 1.00 0.00 C ATOM 194 C TYR A 23 9.198 0.278 -1.960 1.00 0.00 C ATOM 195 O TYR A 23 9.208 -0.686 -1.221 1.00 0.00 O ATOM 196 CB TYR A 23 10.332 -0.365 -4.103 1.00 0.00 C ATOM 197 CG TYR A 23 11.038 0.270 -5.281 1.00 0.00 C ATOM 198 CD1 TYR A 23 12.436 0.336 -5.310 1.00 0.00 C ATOM 199 CD2 TYR A 23 10.290 0.795 -6.340 1.00 0.00 C ATOM 200 CE1 TYR A 23 13.085 0.929 -6.400 1.00 0.00 C ATOM 201 CE2 TYR A 23 10.937 1.386 -7.429 1.00 0.00 C ATOM 202 CZ TYR A 23 12.335 1.454 -7.460 1.00 0.00 C ATOM 203 OH TYR A 23 12.975 2.037 -8.534 1.00 0.00 O ATOM 0 H TYR A 23 12.050 -0.577 -2.232 1.00 0.00 H new ATOM 0 HA TYR A 23 10.318 1.615 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.805 -1.315 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.297 -0.584 -4.364 1.00 0.00 H new ATOM 0 HD1 TYR A 23 13.013 -0.070 -4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.211 0.744 -6.316 1.00 0.00 H new ATOM 0 HE1 TYR A 23 14.163 0.982 -6.423 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.358 1.790 -8.247 1.00 0.00 H new ATOM 0 HH TYR A 23 12.309 2.349 -9.182 1.00 0.00 H new ATOM 213 N TYR A 24 8.171 1.088 -2.004 1.00 0.00 N ATOM 214 CA TYR A 24 6.988 0.829 -1.133 1.00 0.00 C ATOM 215 C TYR A 24 6.112 -0.234 -1.797 1.00 0.00 C ATOM 216 O TYR A 24 6.125 -0.396 -3.001 1.00 0.00 O ATOM 217 CB TYR A 24 6.180 2.116 -0.969 1.00 0.00 C ATOM 218 CG TYR A 24 6.946 3.086 -0.102 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.019 2.878 1.279 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.580 4.194 -0.678 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.726 3.775 2.087 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.287 5.092 0.128 1.00 0.00 C ATOM 223 CZ TYR A 24 8.361 4.883 1.511 1.00 0.00 C ATOM 224 OH TYR A 24 9.059 5.768 2.306 1.00 0.00 O ATOM 0 H TYR A 24 8.101 1.912 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 24 7.320 0.484 -0.154 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.983 2.561 -1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.212 1.895 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.529 2.024 1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.523 4.355 -1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.782 3.613 3.153 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.776 5.947 -0.316 1.00 0.00 H new ATOM 0 HH TYR A 24 9.439 6.479 1.749 1.00 0.00 H new ATOM 234 N CYS A 25 5.354 -0.970 -1.025 1.00 0.00 N ATOM 235 CA CYS A 25 4.486 -2.029 -1.629 1.00 0.00 C ATOM 236 C CYS A 25 3.226 -2.230 -0.779 1.00 0.00 C ATOM 237 O CYS A 25 3.298 -2.506 0.402 1.00 0.00 O ATOM 238 CB CYS A 25 5.273 -3.343 -1.701 1.00 0.00 C ATOM 239 SG CYS A 25 6.260 -3.536 -0.195 1.00 0.00 S ATOM 0 H CYS A 25 5.297 -0.886 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 25 4.188 -1.721 -2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.589 -4.184 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.922 -3.344 -2.577 1.00 0.00 H new ATOM 0 HG CYS A 25 6.926 -4.651 -0.253 1.00 0.00 H new ATOM 245 N TYR A 26 2.069 -2.108 -1.382 1.00 0.00 N ATOM 246 CA TYR A 26 0.793 -2.305 -0.628 1.00 0.00 C ATOM 247 C TYR A 26 0.290 -3.724 -0.879 1.00 0.00 C ATOM 248 O TYR A 26 0.550 -4.300 -1.918 1.00 0.00 O ATOM 249 CB TYR A 26 -0.254 -1.303 -1.121 1.00 0.00 C ATOM 250 CG TYR A 26 -1.511 -1.428 -0.293 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.462 -2.407 -0.603 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.724 -0.563 0.787 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.627 -2.519 0.166 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.889 -0.675 1.556 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.839 -1.653 1.245 1.00 0.00 C ATOM 256 OH TYR A 26 -4.988 -1.764 2.003 1.00 0.00 O ATOM 0 H TYR A 26 1.954 -1.879 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 26 0.965 -2.151 0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.139 -0.289 -1.052 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.480 -1.486 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.297 -3.076 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.989 0.191 1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.362 -3.273 -0.073 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.054 -0.007 2.388 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.978 -1.088 2.713 1.00 0.00 H new ATOM 266 N ARG A 27 -0.423 -4.298 0.063 1.00 0.00 N ATOM 267 CA ARG A 27 -0.939 -5.696 -0.121 1.00 0.00 C ATOM 268 C ARG A 27 -2.462 -5.698 -0.152 1.00 0.00 C ATOM 269 O ARG A 27 -3.125 -5.274 0.773 1.00 0.00 O ATOM 270 CB ARG A 27 -0.442 -6.587 1.034 1.00 0.00 C ATOM 271 CG ARG A 27 0.921 -7.185 0.670 1.00 0.00 C ATOM 272 CD ARG A 27 1.397 -8.127 1.779 1.00 0.00 C ATOM 273 NE ARG A 27 2.421 -9.056 1.223 1.00 0.00 N ATOM 274 CZ ARG A 27 3.183 -9.747 2.027 1.00 0.00 C ATOM 275 NH1 ARG A 27 3.049 -9.625 3.320 1.00 0.00 N ATOM 276 NH2 ARG A 27 4.077 -10.562 1.538 1.00 0.00 N ATOM 0 H ARG A 27 -0.670 -3.860 0.951 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.568 -6.087 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.361 -6.001 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.160 -7.384 1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.848 -7.728 -0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.649 -6.387 0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.818 -7.553 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.555 -8.692 2.180 1.00 0.00 H new ATOM 0 HE ARG A 27 2.527 -9.152 0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.349 -8.990 3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.645 -10.165 3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.180 -10.659 0.528 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.673 -11.102 2.166 1.00 0.00 H new ATOM 290 N ASP A 28 -3.011 -6.201 -1.218 1.00 0.00 N ATOM 291 CA ASP A 28 -4.493 -6.269 -1.331 1.00 0.00 C ATOM 292 C ASP A 28 -4.995 -7.443 -0.462 1.00 0.00 C ATOM 293 O ASP A 28 -4.478 -8.538 -0.564 1.00 0.00 O ATOM 294 CB ASP A 28 -4.877 -6.507 -2.791 1.00 0.00 C ATOM 295 CG ASP A 28 -4.638 -5.229 -3.597 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.726 -4.497 -3.252 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.372 -5.004 -4.546 1.00 0.00 O ATOM 0 H ASP A 28 -2.497 -6.569 -2.019 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.943 -5.336 -0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.288 -7.326 -3.204 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.924 -6.802 -2.859 1.00 0.00 H new ATOM 302 N PRO A 29 -5.977 -7.240 0.396 1.00 0.00 N ATOM 303 CA PRO A 29 -6.500 -8.333 1.275 1.00 0.00 C ATOM 304 C PRO A 29 -7.430 -9.316 0.545 1.00 0.00 C ATOM 305 O PRO A 29 -7.824 -10.325 1.097 1.00 0.00 O ATOM 306 CB PRO A 29 -7.263 -7.570 2.365 1.00 0.00 C ATOM 307 CG PRO A 29 -7.751 -6.329 1.687 1.00 0.00 C ATOM 308 CD PRO A 29 -6.695 -5.971 0.633 1.00 0.00 C ATOM 0 HA PRO A 29 -5.694 -8.963 1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.092 -8.160 2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.616 -7.332 3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.723 -6.496 1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.876 -5.517 2.404 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.155 -5.597 -0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.021 -5.193 0.992 1.00 0.00 H new ATOM 316 N ARG A 30 -7.785 -9.047 -0.685 1.00 0.00 N ATOM 317 CA ARG A 30 -8.685 -9.992 -1.419 1.00 0.00 C ATOM 318 C ARG A 30 -7.833 -11.041 -2.135 1.00 0.00 C ATOM 319 O ARG A 30 -8.251 -12.166 -2.327 1.00 0.00 O ATOM 320 CB ARG A 30 -9.529 -9.223 -2.443 1.00 0.00 C ATOM 321 CG ARG A 30 -8.617 -8.519 -3.470 1.00 0.00 C ATOM 322 CD ARG A 30 -9.277 -7.225 -3.972 1.00 0.00 C ATOM 323 NE ARG A 30 -10.765 -7.403 -4.044 1.00 0.00 N ATOM 324 CZ ARG A 30 -11.300 -8.396 -4.703 1.00 0.00 C ATOM 325 NH1 ARG A 30 -10.563 -9.160 -5.461 1.00 0.00 N ATOM 326 NH2 ARG A 30 -12.589 -8.595 -4.642 1.00 0.00 N ATOM 0 H ARG A 30 -7.495 -8.222 -1.211 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.352 -10.482 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.204 -9.908 -2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.150 -8.486 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.654 -8.291 -3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.422 -9.185 -4.310 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.033 -6.399 -3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.885 -6.965 -4.955 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.371 -6.735 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.562 -8.984 -5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.988 -9.933 -5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.175 -7.976 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.010 -9.369 -5.155 1.00 0.00 H new ATOM 340 N THR A 31 -6.629 -10.682 -2.510 1.00 0.00 N ATOM 341 CA THR A 31 -5.713 -11.648 -3.197 1.00 0.00 C ATOM 342 C THR A 31 -4.469 -11.830 -2.327 1.00 0.00 C ATOM 343 O THR A 31 -3.707 -12.762 -2.494 1.00 0.00 O ATOM 344 CB THR A 31 -5.307 -11.094 -4.567 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.249 -11.880 -5.097 1.00 0.00 O ATOM 346 CG2 THR A 31 -4.844 -9.646 -4.418 1.00 0.00 C ATOM 0 H THR A 31 -6.237 -9.751 -2.368 1.00 0.00 H new ATOM 0 HA THR A 31 -6.216 -12.604 -3.341 1.00 0.00 H new ATOM 0 HB THR A 31 -6.162 -11.130 -5.242 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.988 -11.529 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.556 -9.254 -5.393 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.657 -9.044 -4.011 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.989 -9.605 -3.743 1.00 0.00 H new ATOM 354 N GLY A 32 -4.269 -10.946 -1.384 1.00 0.00 N ATOM 355 CA GLY A 32 -3.089 -11.061 -0.480 1.00 0.00 C ATOM 356 C GLY A 32 -1.795 -10.813 -1.258 1.00 0.00 C ATOM 357 O GLY A 32 -0.716 -10.833 -0.699 1.00 0.00 O ATOM 0 H GLY A 32 -4.876 -10.147 -1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.175 -10.341 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.065 -12.052 -0.028 1.00 0.00 H new ATOM 361 N LYS A 33 -1.884 -10.585 -2.538 1.00 0.00 N ATOM 362 CA LYS A 33 -0.645 -10.343 -3.329 1.00 0.00 C ATOM 363 C LYS A 33 -0.116 -8.936 -3.017 1.00 0.00 C ATOM 364 O LYS A 33 -0.694 -8.208 -2.235 1.00 0.00 O ATOM 365 CB LYS A 33 -0.967 -10.487 -4.840 1.00 0.00 C ATOM 366 CG LYS A 33 -0.111 -11.594 -5.478 1.00 0.00 C ATOM 367 CD LYS A 33 1.342 -11.122 -5.602 1.00 0.00 C ATOM 368 CE LYS A 33 2.131 -12.124 -6.447 1.00 0.00 C ATOM 369 NZ LYS A 33 3.536 -11.651 -6.596 1.00 0.00 N ATOM 0 H LYS A 33 -2.755 -10.556 -3.068 1.00 0.00 H new ATOM 0 HA LYS A 33 0.121 -11.072 -3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.024 -10.718 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.782 -9.540 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.159 -12.498 -4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.505 -11.849 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.377 -10.134 -6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.792 -11.030 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.115 -13.106 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.667 -12.234 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.073 -12.332 -7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.542 -10.723 -7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.976 -11.568 -5.657 1.00 0.00 H new ATOM 383 N GLU A 34 0.982 -8.556 -3.623 1.00 0.00 N ATOM 384 CA GLU A 34 1.567 -7.200 -3.372 1.00 0.00 C ATOM 385 C GLU A 34 1.365 -6.313 -4.601 1.00 0.00 C ATOM 386 O GLU A 34 0.959 -6.768 -5.651 1.00 0.00 O ATOM 387 CB GLU A 34 3.066 -7.340 -3.099 1.00 0.00 C ATOM 388 CG GLU A 34 3.280 -8.125 -1.803 1.00 0.00 C ATOM 389 CD GLU A 34 4.737 -8.586 -1.718 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.207 -9.178 -2.675 1.00 0.00 O ATOM 391 OE2 GLU A 34 5.357 -8.338 -0.697 1.00 0.00 O ATOM 0 H GLU A 34 1.502 -9.131 -4.286 1.00 0.00 H new ATOM 0 HA GLU A 34 1.072 -6.748 -2.513 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.551 -7.851 -3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.525 -6.355 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.034 -7.502 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.613 -8.986 -1.773 1.00 0.00 H new ATOM 398 N PHE A 35 1.653 -5.045 -4.470 1.00 0.00 N ATOM 399 CA PHE A 35 1.491 -4.101 -5.621 1.00 0.00 C ATOM 400 C PHE A 35 2.665 -3.114 -5.628 1.00 0.00 C ATOM 401 O PHE A 35 2.856 -2.353 -4.699 1.00 0.00 O ATOM 402 CB PHE A 35 0.162 -3.332 -5.469 1.00 0.00 C ATOM 403 CG PHE A 35 -0.954 -4.076 -6.173 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.508 -5.223 -5.595 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.429 -3.613 -7.407 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.539 -5.909 -6.250 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.458 -4.298 -8.061 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.013 -5.447 -7.484 1.00 0.00 C ATOM 0 H PHE A 35 1.996 -4.617 -3.610 1.00 0.00 H new ATOM 0 HA PHE A 35 1.478 -4.657 -6.559 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.080 -3.213 -4.413 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.262 -2.331 -5.888 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.141 -5.580 -4.644 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.001 -2.728 -7.853 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.968 -6.794 -5.803 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.825 -3.941 -9.012 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.806 -5.977 -7.991 1.00 0.00 H new ATOM 418 N GLY A 36 3.447 -3.119 -6.674 1.00 0.00 N ATOM 419 CA GLY A 36 4.601 -2.181 -6.749 1.00 0.00 C ATOM 420 C GLY A 36 4.081 -0.754 -6.921 1.00 0.00 C ATOM 421 O GLY A 36 3.336 -0.462 -7.836 1.00 0.00 O ATOM 0 H GLY A 36 3.335 -3.734 -7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.203 -2.254 -5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.248 -2.448 -7.585 1.00 0.00 H new ATOM 425 N LEU A 37 4.462 0.136 -6.041 1.00 0.00 N ATOM 426 CA LEU A 37 3.992 1.554 -6.132 1.00 0.00 C ATOM 427 C LEU A 37 5.138 2.442 -6.616 1.00 0.00 C ATOM 428 O LEU A 37 5.025 3.155 -7.593 1.00 0.00 O ATOM 429 CB LEU A 37 3.552 2.030 -4.741 1.00 0.00 C ATOM 430 CG LEU A 37 2.775 0.921 -4.028 1.00 0.00 C ATOM 431 CD1 LEU A 37 2.308 1.427 -2.660 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.560 0.511 -4.874 1.00 0.00 C ATOM 0 H LEU A 37 5.084 -0.059 -5.256 1.00 0.00 H new ATOM 0 HA LEU A 37 3.157 1.614 -6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.425 2.311 -4.151 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.929 2.920 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 37 3.422 0.054 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.754 0.639 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.174 1.708 -2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.663 2.295 -2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.010 -0.279 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.908 1.373 -5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.898 0.147 -5.844 1.00 0.00 H new ATOM 444 N GLY A 38 6.239 2.409 -5.919 1.00 0.00 N ATOM 445 CA GLY A 38 7.408 3.251 -6.298 1.00 0.00 C ATOM 446 C GLY A 38 8.129 3.676 -5.020 1.00 0.00 C ATOM 447 O GLY A 38 7.780 3.259 -3.933 1.00 0.00 O ATOM 0 H GLY A 38 6.380 1.828 -5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.083 2.693 -6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.079 4.127 -6.857 1.00 0.00 H new ATOM 451 N ARG A 39 9.130 4.503 -5.132 1.00 0.00 N ATOM 452 CA ARG A 39 9.867 4.955 -3.916 1.00 0.00 C ATOM 453 C ARG A 39 9.268 6.278 -3.445 1.00 0.00 C ATOM 454 O ARG A 39 9.818 6.962 -2.605 1.00 0.00 O ATOM 455 CB ARG A 39 11.338 5.176 -4.259 1.00 0.00 C ATOM 456 CG ARG A 39 11.907 3.953 -4.993 1.00 0.00 C ATOM 457 CD ARG A 39 13.239 4.326 -5.648 1.00 0.00 C ATOM 458 NE ARG A 39 14.265 4.555 -4.591 1.00 0.00 N ATOM 459 CZ ARG A 39 15.527 4.623 -4.913 1.00 0.00 C ATOM 460 NH1 ARG A 39 15.886 4.519 -6.164 1.00 0.00 N ATOM 461 NH2 ARG A 39 16.430 4.802 -3.988 1.00 0.00 N ATOM 0 H ARG A 39 9.471 4.887 -6.013 1.00 0.00 H new ATOM 0 HA ARG A 39 9.784 4.199 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.443 6.064 -4.883 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.907 5.358 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.051 3.130 -4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.202 3.608 -5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.563 3.529 -6.318 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.120 5.224 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 39 13.980 4.658 -3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.180 4.385 -6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.873 4.572 -6.418 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.149 4.889 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.417 4.855 -4.242 1.00 0.00 H new ATOM 475 N ASP A 40 8.148 6.648 -3.996 1.00 0.00 N ATOM 476 CA ASP A 40 7.500 7.935 -3.608 1.00 0.00 C ATOM 477 C ASP A 40 6.492 7.687 -2.487 1.00 0.00 C ATOM 478 O ASP A 40 5.370 7.281 -2.724 1.00 0.00 O ATOM 479 CB ASP A 40 6.763 8.510 -4.822 1.00 0.00 C ATOM 480 CG ASP A 40 7.776 8.875 -5.908 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.897 8.399 -5.829 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.414 9.623 -6.801 1.00 0.00 O ATOM 0 H ASP A 40 7.648 6.111 -4.705 1.00 0.00 H new ATOM 0 HA ASP A 40 8.262 8.635 -3.265 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.049 7.781 -5.206 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.193 9.392 -4.530 1.00 0.00 H new ATOM 487 N ARG A 41 6.877 7.938 -1.265 1.00 0.00 N ATOM 488 CA ARG A 41 5.935 7.727 -0.135 1.00 0.00 C ATOM 489 C ARG A 41 4.729 8.647 -0.315 1.00 0.00 C ATOM 490 O ARG A 41 3.718 8.494 0.335 1.00 0.00 O ATOM 491 CB ARG A 41 6.632 8.040 1.194 1.00 0.00 C ATOM 492 CG ARG A 41 6.983 9.527 1.269 1.00 0.00 C ATOM 493 CD ARG A 41 7.824 9.777 2.521 1.00 0.00 C ATOM 494 NE ARG A 41 9.169 9.163 2.343 1.00 0.00 N ATOM 495 CZ ARG A 41 10.147 9.489 3.142 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.947 10.349 4.103 1.00 0.00 N ATOM 497 NH2 ARG A 41 11.326 8.949 2.984 1.00 0.00 N ATOM 0 H ARG A 41 7.802 8.279 -1.003 1.00 0.00 H new ATOM 0 HA ARG A 41 5.607 6.687 -0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.982 7.770 2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.537 7.440 1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.534 9.829 0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.074 10.127 1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.921 10.848 2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.331 9.352 3.395 1.00 0.00 H new ATOM 0 HE ARG A 41 9.326 8.487 1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.025 10.767 4.230 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.712 10.603 4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.481 8.273 2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.091 9.203 3.608 1.00 0.00 H new ATOM 511 N ARG A 42 4.831 9.604 -1.196 1.00 0.00 N ATOM 512 CA ARG A 42 3.700 10.539 -1.425 1.00 0.00 C ATOM 513 C ARG A 42 2.588 9.813 -2.169 1.00 0.00 C ATOM 514 O ARG A 42 1.445 9.807 -1.754 1.00 0.00 O ATOM 515 CB ARG A 42 4.172 11.735 -2.265 1.00 0.00 C ATOM 516 CG ARG A 42 5.204 12.577 -1.479 1.00 0.00 C ATOM 517 CD ARG A 42 6.631 12.119 -1.802 1.00 0.00 C ATOM 518 NE ARG A 42 7.595 13.049 -1.145 1.00 0.00 N ATOM 519 CZ ARG A 42 8.860 12.741 -1.067 1.00 0.00 C ATOM 520 NH1 ARG A 42 9.296 11.630 -1.595 1.00 0.00 N ATOM 521 NH2 ARG A 42 9.692 13.550 -0.470 1.00 0.00 N ATOM 0 H ARG A 42 5.656 9.777 -1.770 1.00 0.00 H new ATOM 0 HA ARG A 42 3.331 10.896 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.616 11.381 -3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.318 12.356 -2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.089 13.631 -1.731 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.019 12.483 -0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.789 11.100 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.790 12.111 -2.880 1.00 0.00 H new ATOM 0 HE ARG A 42 7.263 13.931 -0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.647 11.002 -2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.285 11.390 -1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.353 14.422 -0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.681 13.310 -0.409 1.00 0.00 H new ATOM 535 N ILE A 43 2.914 9.207 -3.276 1.00 0.00 N ATOM 536 CA ILE A 43 1.879 8.487 -4.062 1.00 0.00 C ATOM 537 C ILE A 43 1.603 7.127 -3.423 1.00 0.00 C ATOM 538 O ILE A 43 0.484 6.656 -3.400 1.00 0.00 O ATOM 539 CB ILE A 43 2.375 8.297 -5.500 1.00 0.00 C ATOM 540 CG1 ILE A 43 2.421 9.659 -6.200 1.00 0.00 C ATOM 541 CG2 ILE A 43 1.422 7.368 -6.260 1.00 0.00 C ATOM 542 CD1 ILE A 43 3.162 9.526 -7.532 1.00 0.00 C ATOM 0 H ILE A 43 3.855 9.180 -3.670 1.00 0.00 H new ATOM 0 HA ILE A 43 0.957 9.068 -4.072 1.00 0.00 H new ATOM 0 HB ILE A 43 3.371 7.854 -5.484 1.00 0.00 H new ATOM 0 HG12 ILE A 43 1.409 10.026 -6.370 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.922 10.389 -5.565 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.779 7.237 -7.281 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.384 6.399 -5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.424 7.806 -6.278 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.194 10.496 -8.029 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.179 9.178 -7.350 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.642 8.809 -8.168 1.00 0.00 H new ATOM 554 N ALA A 44 2.614 6.491 -2.906 1.00 0.00 N ATOM 555 CA ALA A 44 2.406 5.162 -2.272 1.00 0.00 C ATOM 556 C ALA A 44 1.465 5.317 -1.071 1.00 0.00 C ATOM 557 O ALA A 44 0.437 4.676 -0.992 1.00 0.00 O ATOM 558 CB ALA A 44 3.769 4.606 -1.826 1.00 0.00 C ATOM 0 H ALA A 44 3.575 6.833 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 44 1.954 4.468 -2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.629 3.631 -1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.421 4.503 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.224 5.290 -1.109 1.00 0.00 H new ATOM 564 N ILE A 45 1.796 6.164 -0.138 1.00 0.00 N ATOM 565 CA ILE A 45 0.902 6.348 1.041 1.00 0.00 C ATOM 566 C ILE A 45 -0.494 6.742 0.551 1.00 0.00 C ATOM 567 O ILE A 45 -1.496 6.249 1.031 1.00 0.00 O ATOM 568 CB ILE A 45 1.460 7.450 1.950 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.771 6.963 2.579 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.445 7.774 3.053 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.449 8.115 3.325 1.00 0.00 C ATOM 0 H ILE A 45 2.642 6.735 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 45 0.846 5.418 1.606 1.00 0.00 H new ATOM 0 HB ILE A 45 1.646 8.350 1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.572 6.140 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.435 6.578 1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.845 8.557 3.697 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.486 8.116 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.254 6.879 3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.380 7.763 3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.664 8.924 2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.787 8.480 4.110 1.00 0.00 H new ATOM 583 N THR A 46 -0.566 7.632 -0.401 1.00 0.00 N ATOM 584 CA THR A 46 -1.893 8.064 -0.924 1.00 0.00 C ATOM 585 C THR A 46 -2.669 6.853 -1.445 1.00 0.00 C ATOM 586 O THR A 46 -3.817 6.644 -1.101 1.00 0.00 O ATOM 587 CB THR A 46 -1.688 9.061 -2.067 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.095 10.247 -1.557 1.00 0.00 O ATOM 589 CG2 THR A 46 -3.037 9.395 -2.706 1.00 0.00 C ATOM 0 H THR A 46 0.239 8.079 -0.840 1.00 0.00 H new ATOM 0 HA THR A 46 -2.458 8.534 -0.119 1.00 0.00 H new ATOM 0 HB THR A 46 -1.033 8.622 -2.820 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.120 10.148 -1.548 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.888 10.105 -3.520 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.490 8.484 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.696 9.834 -1.957 1.00 0.00 H new ATOM 597 N GLU A 47 -2.061 6.068 -2.287 1.00 0.00 N ATOM 598 CA GLU A 47 -2.773 4.887 -2.848 1.00 0.00 C ATOM 599 C GLU A 47 -3.096 3.893 -1.716 1.00 0.00 C ATOM 600 O GLU A 47 -4.101 3.210 -1.743 1.00 0.00 O ATOM 601 CB GLU A 47 -1.896 4.252 -3.960 1.00 0.00 C ATOM 602 CG GLU A 47 -1.094 3.051 -3.445 1.00 0.00 C ATOM 603 CD GLU A 47 -2.000 1.819 -3.357 1.00 0.00 C ATOM 604 OE1 GLU A 47 -2.484 1.390 -4.391 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.193 1.329 -2.256 1.00 0.00 O ATOM 0 H GLU A 47 -1.102 6.192 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.721 5.184 -3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.532 3.935 -4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.211 5.003 -4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.255 2.850 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.675 3.276 -2.464 1.00 0.00 H new ATOM 612 N ALA A 48 -2.249 3.811 -0.725 1.00 0.00 N ATOM 613 CA ALA A 48 -2.497 2.872 0.409 1.00 0.00 C ATOM 614 C ALA A 48 -3.725 3.318 1.214 1.00 0.00 C ATOM 615 O ALA A 48 -4.586 2.527 1.546 1.00 0.00 O ATOM 616 CB ALA A 48 -1.275 2.863 1.330 1.00 0.00 C ATOM 0 H ALA A 48 -1.391 4.357 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.677 1.874 0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.450 2.179 2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.399 2.536 0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.104 3.867 1.717 1.00 0.00 H new ATOM 622 N ILE A 49 -3.792 4.575 1.556 1.00 0.00 N ATOM 623 CA ILE A 49 -4.939 5.082 2.371 1.00 0.00 C ATOM 624 C ILE A 49 -6.274 4.813 1.672 1.00 0.00 C ATOM 625 O ILE A 49 -7.198 4.301 2.271 1.00 0.00 O ATOM 626 CB ILE A 49 -4.763 6.587 2.606 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.587 6.800 3.558 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.035 7.174 3.231 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.214 8.284 3.595 1.00 0.00 C ATOM 0 H ILE A 49 -3.098 5.280 1.306 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.950 4.557 3.326 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.574 7.085 1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.850 6.456 4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.731 6.208 3.232 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.900 8.243 3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.878 7.013 2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.232 6.684 4.184 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.375 8.431 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.933 8.613 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.068 8.865 3.942 1.00 0.00 H new ATOM 641 N GLN A 50 -6.397 5.158 0.423 1.00 0.00 N ATOM 642 CA GLN A 50 -7.693 4.915 -0.270 1.00 0.00 C ATOM 643 C GLN A 50 -8.008 3.423 -0.218 1.00 0.00 C ATOM 644 O GLN A 50 -9.153 3.022 -0.159 1.00 0.00 O ATOM 645 CB GLN A 50 -7.597 5.370 -1.727 1.00 0.00 C ATOM 646 CG GLN A 50 -6.343 4.773 -2.360 1.00 0.00 C ATOM 647 CD GLN A 50 -6.250 5.210 -3.824 1.00 0.00 C ATOM 648 OE1 GLN A 50 -6.095 4.390 -4.706 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.342 6.478 -4.122 1.00 0.00 N ATOM 0 H GLN A 50 -5.668 5.592 -0.143 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.484 5.479 0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.483 5.053 -2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.562 6.458 -1.779 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.457 5.100 -1.815 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.373 3.685 -2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.472 7.168 -3.382 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.284 6.779 -5.095 1.00 0.00 H new ATOM 658 N ALA A 51 -6.999 2.596 -0.218 1.00 0.00 N ATOM 659 CA ALA A 51 -7.245 1.132 -0.143 1.00 0.00 C ATOM 660 C ALA A 51 -7.850 0.813 1.222 1.00 0.00 C ATOM 661 O ALA A 51 -8.706 -0.039 1.353 1.00 0.00 O ATOM 662 CB ALA A 51 -5.926 0.375 -0.313 1.00 0.00 C ATOM 0 H ALA A 51 -6.018 2.871 -0.267 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.928 0.828 -0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.112 -0.698 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.490 0.618 -1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.235 0.665 0.479 1.00 0.00 H new ATOM 668 N ASN A 52 -7.411 1.500 2.243 1.00 0.00 N ATOM 669 CA ASN A 52 -7.957 1.249 3.601 1.00 0.00 C ATOM 670 C ASN A 52 -9.417 1.704 3.653 1.00 0.00 C ATOM 671 O ASN A 52 -10.255 1.069 4.263 1.00 0.00 O ATOM 672 CB ASN A 52 -7.141 2.037 4.626 1.00 0.00 C ATOM 673 CG ASN A 52 -5.814 1.323 4.899 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.720 0.118 4.765 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.778 2.019 5.281 1.00 0.00 N ATOM 0 H ASN A 52 -6.696 2.225 2.191 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.900 0.185 3.829 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -6.952 3.045 4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.706 2.139 5.552 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.890 1.552 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.856 3.030 5.394 1.00 0.00 H new ATOM 682 N ILE A 53 -9.726 2.800 3.017 1.00 0.00 N ATOM 683 CA ILE A 53 -11.130 3.296 3.028 1.00 0.00 C ATOM 684 C ILE A 53 -11.992 2.366 2.178 1.00 0.00 C ATOM 685 O ILE A 53 -13.090 2.002 2.549 1.00 0.00 O ATOM 686 CB ILE A 53 -11.177 4.715 2.456 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.428 5.663 3.397 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.633 5.169 2.322 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.272 7.034 2.733 1.00 0.00 C ATOM 0 H ILE A 53 -9.067 3.373 2.490 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.509 3.313 4.050 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.706 4.728 1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.972 5.763 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.448 5.252 3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.663 6.180 1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.165 4.492 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.109 5.159 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.739 7.706 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -9.709 6.927 1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.257 7.447 2.514 1.00 0.00 H new