USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= -0.0168 (180deg=-0.419) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc=-0.00107 (180deg=-0.0819) USER MOD Single : A 15 LYS NZ :NH3+ -135:sc= -0.205 (180deg=-0.938) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0707) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0104 (180deg=-0.742) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.616 1.977 -1.194 1.00 0.00 N ATOM 2 CA GLY A 1 -27.375 1.277 -1.631 1.00 0.00 C ATOM 3 C GLY A 1 -26.291 2.304 -1.938 1.00 0.00 C ATOM 4 O GLY A 1 -26.437 3.122 -2.847 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.355 1.276 -0.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.417 2.536 -0.340 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.943 2.609 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.035 0.596 -0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.578 0.672 -2.515 1.00 0.00 H new ATOM 10 N LEU A 2 -25.202 2.255 -1.175 1.00 0.00 N ATOM 11 CA LEU A 2 -24.095 3.187 -1.373 1.00 0.00 C ATOM 12 C LEU A 2 -22.759 2.458 -1.269 1.00 0.00 C ATOM 13 O LEU A 2 -21.943 2.503 -2.190 1.00 0.00 O ATOM 14 CB LEU A 2 -24.154 4.301 -0.321 1.00 0.00 C ATOM 15 CG LEU A 2 -25.271 5.294 -0.675 1.00 0.00 C ATOM 16 CD1 LEU A 2 -25.775 5.974 0.600 1.00 0.00 C ATOM 17 CD2 LEU A 2 -24.732 6.361 -1.635 1.00 0.00 C ATOM 0 H LEU A 2 -25.062 1.585 -0.419 1.00 0.00 H new ATOM 0 HA LEU A 2 -24.184 3.623 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.335 3.873 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.196 4.819 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 2 -26.089 4.755 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -26.568 6.678 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -26.164 5.220 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.953 6.508 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -25.528 7.063 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -23.911 6.897 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -24.373 5.883 -2.546 1.00 0.00 H new ATOM 29 N TRP A 3 -22.542 1.786 -0.142 1.00 0.00 N ATOM 30 CA TRP A 3 -21.300 1.050 0.069 1.00 0.00 C ATOM 31 C TRP A 3 -21.091 0.024 -1.039 1.00 0.00 C ATOM 32 O TRP A 3 -21.365 -1.164 -0.860 1.00 0.00 O ATOM 33 CB TRP A 3 -21.337 0.340 1.424 1.00 0.00 C ATOM 34 CG TRP A 3 -21.210 1.348 2.521 1.00 0.00 C ATOM 35 CD1 TRP A 3 -20.150 2.169 2.702 1.00 0.00 C ATOM 36 CD2 TRP A 3 -22.153 1.656 3.588 1.00 0.00 C ATOM 37 NE1 TRP A 3 -20.383 2.961 3.812 1.00 0.00 N ATOM 38 CE2 TRP A 3 -21.605 2.683 4.392 1.00 0.00 C ATOM 39 CE3 TRP A 3 -23.420 1.150 3.931 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -22.287 3.189 5.498 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -24.110 1.658 5.044 1.00 0.00 C ATOM 42 CH2 TRP A 3 -23.544 2.675 5.826 1.00 0.00 C ATOM 0 H TRP A 3 -23.204 1.736 0.633 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.472 1.759 0.053 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -22.270 -0.213 1.531 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -20.527 -0.386 1.488 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.267 2.201 2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -19.732 3.665 4.160 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -23.865 0.367 3.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -21.847 3.973 6.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -25.082 1.263 5.299 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -24.079 3.061 6.681 1.00 0.00 H new ATOM 53 N SER A 4 -20.605 0.488 -2.185 1.00 0.00 N ATOM 54 CA SER A 4 -20.363 -0.395 -3.317 1.00 0.00 C ATOM 55 C SER A 4 -19.054 -1.158 -3.129 1.00 0.00 C ATOM 56 O SER A 4 -18.067 -0.900 -3.818 1.00 0.00 O ATOM 57 CB SER A 4 -20.310 0.429 -4.605 1.00 0.00 C ATOM 58 OG SER A 4 -21.613 0.498 -5.171 1.00 0.00 O ATOM 0 H SER A 4 -20.372 1.467 -2.353 1.00 0.00 H new ATOM 0 HA SER A 4 -21.176 -1.118 -3.383 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.939 1.432 -4.394 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.617 -0.025 -5.313 1.00 0.00 H new ATOM 0 HG SER A 4 -21.584 1.027 -5.996 1.00 0.00 H new ATOM 64 N LYS A 5 -19.054 -2.101 -2.191 1.00 0.00 N ATOM 65 CA LYS A 5 -17.862 -2.897 -1.918 1.00 0.00 C ATOM 66 C LYS A 5 -16.612 -2.024 -1.945 1.00 0.00 C ATOM 67 O LYS A 5 -15.602 -2.385 -2.551 1.00 0.00 O ATOM 68 CB LYS A 5 -17.730 -4.012 -2.957 1.00 0.00 C ATOM 69 CG LYS A 5 -18.804 -5.073 -2.708 1.00 0.00 C ATOM 70 CD LYS A 5 -18.905 -5.993 -3.926 1.00 0.00 C ATOM 71 CE LYS A 5 -19.692 -7.251 -3.552 1.00 0.00 C ATOM 72 NZ LYS A 5 -20.971 -6.859 -2.893 1.00 0.00 N ATOM 0 H LYS A 5 -19.861 -2.331 -1.611 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.962 -3.334 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -17.835 -3.602 -3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -16.739 -4.462 -2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.557 -5.654 -1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -19.765 -4.595 -2.519 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -19.398 -5.473 -4.747 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.908 -6.265 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -19.897 -7.844 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.102 -7.876 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -21.626 -7.667 -2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -20.782 -6.573 -1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -21.398 -6.064 -3.409 1.00 0.00 H new ATOM 86 N ILE A 6 -16.686 -0.873 -1.287 1.00 0.00 N ATOM 87 CA ILE A 6 -15.555 0.047 -1.244 1.00 0.00 C ATOM 88 C ILE A 6 -14.414 -0.544 -0.420 1.00 0.00 C ATOM 89 O ILE A 6 -13.280 -0.067 -0.482 1.00 0.00 O ATOM 90 CB ILE A 6 -15.991 1.380 -0.637 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.046 2.028 -1.538 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.782 2.310 -0.520 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.714 3.185 -0.794 1.00 0.00 C ATOM 0 H ILE A 6 -17.511 -0.556 -0.779 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.203 0.211 -2.263 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.412 1.207 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.582 2.391 -2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.793 1.290 -1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.094 3.260 -0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.029 1.850 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.359 2.484 -1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.465 3.645 -1.436 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -18.192 2.808 0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.962 3.927 -0.525 1.00 0.00 H new ATOM 105 N LYS A 7 -14.720 -1.581 0.350 1.00 0.00 N ATOM 106 CA LYS A 7 -13.710 -2.228 1.182 1.00 0.00 C ATOM 107 C LYS A 7 -12.550 -2.726 0.325 1.00 0.00 C ATOM 108 O LYS A 7 -11.396 -2.363 0.554 1.00 0.00 O ATOM 109 CB LYS A 7 -14.334 -3.404 1.942 1.00 0.00 C ATOM 110 CG LYS A 7 -14.985 -2.899 3.233 1.00 0.00 C ATOM 111 CD LYS A 7 -16.050 -1.853 2.897 1.00 0.00 C ATOM 112 CE LYS A 7 -16.834 -1.499 4.161 1.00 0.00 C ATOM 113 NZ LYS A 7 -17.970 -0.602 3.807 1.00 0.00 N ATOM 0 H LYS A 7 -15.652 -1.990 0.417 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.330 -1.498 1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.078 -3.899 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.570 -4.145 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.436 -3.731 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.229 -2.465 3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.580 -0.960 2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.725 -2.239 2.133 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.208 -2.406 4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.180 -1.008 4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -18.503 -0.361 4.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.603 0.268 3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.598 -1.086 3.134 1.00 0.00 H new ATOM 127 N ALA A 8 -12.862 -3.559 -0.663 1.00 0.00 N ATOM 128 CA ALA A 8 -11.835 -4.100 -1.545 1.00 0.00 C ATOM 129 C ALA A 8 -11.123 -2.981 -2.289 1.00 0.00 C ATOM 130 O ALA A 8 -9.936 -3.082 -2.604 1.00 0.00 O ATOM 131 CB ALA A 8 -12.465 -5.064 -2.551 1.00 0.00 C ATOM 0 H ALA A 8 -13.810 -3.872 -0.872 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.107 -4.635 -0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.691 -5.464 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.947 -5.883 -2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.207 -4.533 -3.148 1.00 0.00 H new ATOM 137 N ALA A 9 -11.859 -1.919 -2.563 1.00 0.00 N ATOM 138 CA ALA A 9 -11.305 -0.774 -3.272 1.00 0.00 C ATOM 139 C ALA A 9 -10.156 -0.155 -2.482 1.00 0.00 C ATOM 140 O ALA A 9 -9.217 0.391 -3.060 1.00 0.00 O ATOM 141 CB ALA A 9 -12.392 0.277 -3.501 1.00 0.00 C ATOM 0 H ALA A 9 -12.842 -1.823 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.925 -1.119 -4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.968 1.129 -4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.197 -0.156 -4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.787 0.608 -2.540 1.00 0.00 H new ATOM 147 N GLY A 10 -10.237 -0.246 -1.159 1.00 0.00 N ATOM 148 CA GLY A 10 -9.197 0.310 -0.301 1.00 0.00 C ATOM 149 C GLY A 10 -7.888 -0.448 -0.474 1.00 0.00 C ATOM 150 O GLY A 10 -6.867 0.137 -0.831 1.00 0.00 O ATOM 0 H GLY A 10 -11.005 -0.695 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.047 1.363 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.515 0.262 0.741 1.00 0.00 H new ATOM 154 N LYS A 11 -7.924 -1.753 -0.224 1.00 0.00 N ATOM 155 CA LYS A 11 -6.727 -2.572 -0.366 1.00 0.00 C ATOM 156 C LYS A 11 -6.043 -2.262 -1.691 1.00 0.00 C ATOM 157 O LYS A 11 -4.825 -2.391 -1.822 1.00 0.00 O ATOM 158 CB LYS A 11 -7.095 -4.056 -0.307 1.00 0.00 C ATOM 159 CG LYS A 11 -8.122 -4.284 0.807 1.00 0.00 C ATOM 160 CD LYS A 11 -8.204 -5.780 1.141 1.00 0.00 C ATOM 161 CE LYS A 11 -7.167 -6.131 2.212 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.663 -5.691 3.547 1.00 0.00 N ATOM 0 H LYS A 11 -8.757 -2.260 0.074 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.044 -2.344 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.504 -4.379 -1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.204 -4.656 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.840 -3.719 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.100 -3.918 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.204 -6.028 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.028 -6.372 0.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.983 -7.205 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.217 -5.646 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.087 -6.130 4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.593 -4.656 3.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.656 -5.980 3.661 1.00 0.00 H new ATOM 176 N GLU A 12 -6.839 -1.844 -2.671 1.00 0.00 N ATOM 177 CA GLU A 12 -6.314 -1.505 -3.983 1.00 0.00 C ATOM 178 C GLU A 12 -5.748 -0.090 -3.975 1.00 0.00 C ATOM 179 O GLU A 12 -4.861 0.239 -4.761 1.00 0.00 O ATOM 180 CB GLU A 12 -7.421 -1.611 -5.034 1.00 0.00 C ATOM 181 CG GLU A 12 -7.726 -3.085 -5.309 1.00 0.00 C ATOM 182 CD GLU A 12 -6.586 -3.714 -6.105 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.453 -3.383 -7.272 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.866 -4.515 -5.536 1.00 0.00 O ATOM 0 H GLU A 12 -7.849 -1.733 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.516 -2.205 -4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.319 -1.102 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.112 -1.115 -5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.861 -3.619 -4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.660 -3.174 -5.863 1.00 0.00 H new ATOM 191 N ALA A 13 -6.269 0.745 -3.078 1.00 0.00 N ATOM 192 CA ALA A 13 -5.806 2.124 -2.975 1.00 0.00 C ATOM 193 C ALA A 13 -4.573 2.204 -2.081 1.00 0.00 C ATOM 194 O ALA A 13 -3.754 3.113 -2.215 1.00 0.00 O ATOM 195 CB ALA A 13 -6.914 3.006 -2.399 1.00 0.00 C ATOM 0 H ALA A 13 -7.005 0.493 -2.419 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.545 2.478 -3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.559 4.034 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.786 2.969 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.188 2.645 -1.408 1.00 0.00 H new ATOM 201 N ALA A 14 -4.448 1.245 -1.168 1.00 0.00 N ATOM 202 CA ALA A 14 -3.310 1.214 -0.253 1.00 0.00 C ATOM 203 C ALA A 14 -2.160 0.412 -0.852 1.00 0.00 C ATOM 204 O ALA A 14 -1.055 0.395 -0.310 1.00 0.00 O ATOM 205 CB ALA A 14 -3.730 0.590 1.079 1.00 0.00 C ATOM 0 H ALA A 14 -5.115 0.484 -1.042 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.974 2.238 -0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.876 0.570 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.531 1.182 1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.082 -0.427 0.909 1.00 0.00 H new ATOM 211 N LYS A 15 -2.425 -0.252 -1.973 1.00 0.00 N ATOM 212 CA LYS A 15 -1.402 -1.052 -2.635 1.00 0.00 C ATOM 213 C LYS A 15 -0.186 -0.196 -2.972 1.00 0.00 C ATOM 214 O LYS A 15 0.952 -0.629 -2.802 1.00 0.00 O ATOM 215 CB LYS A 15 -1.969 -1.677 -3.915 1.00 0.00 C ATOM 216 CG LYS A 15 -2.087 -0.606 -5.007 1.00 0.00 C ATOM 217 CD LYS A 15 -2.967 -1.118 -6.152 1.00 0.00 C ATOM 218 CE LYS A 15 -2.156 -2.051 -7.055 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.057 -1.284 -7.706 1.00 0.00 N ATOM 0 H LYS A 15 -3.333 -0.252 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.092 -1.846 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.321 -2.485 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.947 -2.115 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.514 0.305 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.097 -0.350 -5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.831 -1.647 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.349 -0.278 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.743 -2.872 -6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.803 -2.494 -7.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.012 -1.531 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.239 -0.265 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.152 -1.521 -7.251 1.00 0.00 H new ATOM 233 N ALA A 16 -0.433 1.025 -3.438 1.00 0.00 N ATOM 234 CA ALA A 16 0.657 1.928 -3.779 1.00 0.00 C ATOM 235 C ALA A 16 1.571 2.086 -2.579 1.00 0.00 C ATOM 236 O ALA A 16 2.751 1.735 -2.624 1.00 0.00 O ATOM 237 CB ALA A 16 0.097 3.294 -4.172 1.00 0.00 C ATOM 0 H ALA A 16 -1.367 1.407 -3.586 1.00 0.00 H new ATOM 0 HA ALA A 16 1.217 1.515 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.918 3.964 -4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.561 3.183 -5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.466 3.710 -3.337 1.00 0.00 H new ATOM 243 N ALA A 17 1.001 2.600 -1.501 1.00 0.00 N ATOM 244 CA ALA A 17 1.751 2.790 -0.267 1.00 0.00 C ATOM 245 C ALA A 17 2.490 1.513 0.084 1.00 0.00 C ATOM 246 O ALA A 17 3.706 1.506 0.271 1.00 0.00 O ATOM 247 CB ALA A 17 0.792 3.139 0.868 1.00 0.00 C ATOM 0 H ALA A 17 0.025 2.893 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 17 2.466 3.601 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.356 3.281 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.259 4.058 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.076 2.328 1.001 1.00 0.00 H new ATOM 253 N ALA A 18 1.724 0.438 0.171 1.00 0.00 N ATOM 254 CA ALA A 18 2.262 -0.880 0.500 1.00 0.00 C ATOM 255 C ALA A 18 3.703 -1.027 0.010 1.00 0.00 C ATOM 256 O ALA A 18 4.602 -1.344 0.789 1.00 0.00 O ATOM 257 CB ALA A 18 1.388 -1.965 -0.136 1.00 0.00 C ATOM 0 H ALA A 18 0.716 0.449 0.017 1.00 0.00 H new ATOM 0 HA ALA A 18 2.258 -0.990 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.791 -2.947 0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.371 -1.883 0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.380 -1.837 -1.218 1.00 0.00 H new ATOM 263 N LYS A 19 3.918 -0.795 -1.283 1.00 0.00 N ATOM 264 CA LYS A 19 5.255 -0.907 -1.852 1.00 0.00 C ATOM 265 C LYS A 19 6.085 0.322 -1.498 1.00 0.00 C ATOM 266 O LYS A 19 7.036 0.242 -0.720 1.00 0.00 O ATOM 267 CB LYS A 19 5.186 -1.044 -3.380 1.00 0.00 C ATOM 268 CG LYS A 19 3.990 -1.919 -3.794 1.00 0.00 C ATOM 269 CD LYS A 19 3.056 -1.108 -4.696 1.00 0.00 C ATOM 270 CE LYS A 19 1.841 -1.958 -5.073 1.00 0.00 C ATOM 271 NZ LYS A 19 2.243 -2.977 -6.084 1.00 0.00 N ATOM 0 H LYS A 19 3.191 -0.531 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 19 5.724 -1.798 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.096 -0.058 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.111 -1.484 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.340 -2.808 -4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.453 -2.262 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.734 -0.202 -4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.585 -0.793 -5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.438 -2.448 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.050 -1.324 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.395 -3.453 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.747 -2.511 -6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.868 -3.679 -5.639 1.00 0.00 H new ATOM 285 N ALA A 20 5.716 1.458 -2.082 1.00 0.00 N ATOM 286 CA ALA A 20 6.428 2.707 -1.835 1.00 0.00 C ATOM 287 C ALA A 20 6.802 2.839 -0.361 1.00 0.00 C ATOM 288 O ALA A 20 7.708 3.594 -0.006 1.00 0.00 O ATOM 289 CB ALA A 20 5.557 3.893 -2.250 1.00 0.00 C ATOM 0 H ALA A 20 4.931 1.539 -2.728 1.00 0.00 H new ATOM 0 HA ALA A 20 7.344 2.700 -2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.095 4.822 -2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.321 3.818 -3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.633 3.886 -1.672 1.00 0.00 H new ATOM 295 N ALA A 21 6.100 2.102 0.493 1.00 0.00 N ATOM 296 CA ALA A 21 6.369 2.148 1.926 1.00 0.00 C ATOM 297 C ALA A 21 7.664 1.411 2.250 1.00 0.00 C ATOM 298 O ALA A 21 8.645 2.017 2.680 1.00 0.00 O ATOM 299 CB ALA A 21 5.212 1.510 2.695 1.00 0.00 C ATOM 0 H ALA A 21 5.346 1.471 0.221 1.00 0.00 H new ATOM 0 HA ALA A 21 6.472 3.191 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.421 1.548 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.291 2.055 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.098 0.471 2.385 1.00 0.00 H new ATOM 305 N GLY A 22 7.658 0.099 2.039 1.00 0.00 N ATOM 306 CA GLY A 22 8.838 -0.714 2.312 1.00 0.00 C ATOM 307 C GLY A 22 10.022 -0.254 1.470 1.00 0.00 C ATOM 308 O GLY A 22 11.139 -0.125 1.971 1.00 0.00 O ATOM 0 H GLY A 22 6.856 -0.421 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.092 -0.650 3.370 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.620 -1.761 2.100 1.00 0.00 H new ATOM 312 N LYS A 23 9.772 -0.007 0.189 1.00 0.00 N ATOM 313 CA LYS A 23 10.827 0.440 -0.715 1.00 0.00 C ATOM 314 C LYS A 23 11.743 1.446 -0.020 1.00 0.00 C ATOM 315 O LYS A 23 12.899 1.146 0.279 1.00 0.00 O ATOM 316 CB LYS A 23 10.206 1.079 -1.964 1.00 0.00 C ATOM 317 CG LYS A 23 11.168 0.951 -3.148 1.00 0.00 C ATOM 318 CD LYS A 23 12.497 1.630 -2.807 1.00 0.00 C ATOM 319 CE LYS A 23 13.279 1.899 -4.094 1.00 0.00 C ATOM 320 NZ LYS A 23 13.122 0.744 -5.022 1.00 0.00 N ATOM 0 H LYS A 23 8.855 -0.108 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 23 11.421 -0.425 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.259 0.593 -2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.986 2.130 -1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.335 -0.100 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.731 1.409 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.314 2.565 -2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.081 0.996 -2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.917 2.812 -4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.333 2.055 -3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.890 0.755 -5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.159 -0.143 -4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.207 0.813 -5.511 1.00 0.00 H new ATOM 334 N ALA A 24 11.217 2.640 0.232 1.00 0.00 N ATOM 335 CA ALA A 24 11.993 3.685 0.890 1.00 0.00 C ATOM 336 C ALA A 24 12.529 3.201 2.236 1.00 0.00 C ATOM 337 O ALA A 24 13.472 3.774 2.779 1.00 0.00 O ATOM 338 CB ALA A 24 11.120 4.923 1.106 1.00 0.00 C ATOM 0 H ALA A 24 10.262 2.907 -0.008 1.00 0.00 H new ATOM 0 HA ALA A 24 12.837 3.937 0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.705 5.700 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.765 5.291 0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.266 4.662 1.731 1.00 0.00 H new ATOM 344 N ALA A 25 11.922 2.145 2.769 1.00 0.00 N ATOM 345 CA ALA A 25 12.350 1.602 4.053 1.00 0.00 C ATOM 346 C ALA A 25 13.641 0.803 3.899 1.00 0.00 C ATOM 347 O ALA A 25 14.602 1.010 4.641 1.00 0.00 O ATOM 348 CB ALA A 25 11.252 0.707 4.639 1.00 0.00 C ATOM 0 H ALA A 25 11.140 1.653 2.337 1.00 0.00 H new ATOM 0 HA ALA A 25 12.535 2.435 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.582 0.307 5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.344 1.292 4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.048 -0.115 3.953 1.00 0.00 H new ATOM 354 N LEU A 26 13.657 -0.112 2.934 1.00 0.00 N ATOM 355 CA LEU A 26 14.838 -0.935 2.697 1.00 0.00 C ATOM 356 C LEU A 26 15.973 -0.095 2.117 1.00 0.00 C ATOM 357 O LEU A 26 17.141 -0.301 2.446 1.00 0.00 O ATOM 358 CB LEU A 26 14.500 -2.075 1.732 1.00 0.00 C ATOM 359 CG LEU A 26 13.411 -2.969 2.339 1.00 0.00 C ATOM 360 CD1 LEU A 26 12.248 -3.121 1.356 1.00 0.00 C ATOM 361 CD2 LEU A 26 13.992 -4.353 2.652 1.00 0.00 C ATOM 0 H LEU A 26 12.873 -0.301 2.309 1.00 0.00 H new ATOM 0 HA LEU A 26 15.161 -1.351 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.159 -1.668 0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.393 -2.665 1.525 1.00 0.00 H new ATOM 0 HG LEU A 26 13.049 -2.507 3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.480 -3.757 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.825 -2.140 1.138 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.609 -3.574 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.215 -4.985 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.362 -4.808 1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.812 -4.251 3.362 1.00 0.00 H new ATOM 373 N ASN A 27 15.621 0.851 1.251 1.00 0.00 N ATOM 374 CA ASN A 27 16.620 1.714 0.631 1.00 0.00 C ATOM 375 C ASN A 27 17.527 2.332 1.689 1.00 0.00 C ATOM 376 O ASN A 27 18.712 2.560 1.448 1.00 0.00 O ATOM 377 CB ASN A 27 15.929 2.824 -0.164 1.00 0.00 C ATOM 378 CG ASN A 27 16.952 3.568 -1.017 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.588 2.970 -1.886 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.149 4.843 -0.820 1.00 0.00 N ATOM 0 H ASN A 27 14.660 1.038 0.965 1.00 0.00 H new ATOM 0 HA ASN A 27 17.228 1.109 -0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.153 2.398 -0.800 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.437 3.518 0.517 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.831 5.347 -1.386 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.621 5.335 -0.100 1.00 0.00 H new ATOM 387 N ALA A 28 16.962 2.603 2.862 1.00 0.00 N ATOM 388 CA ALA A 28 17.731 3.195 3.950 1.00 0.00 C ATOM 389 C ALA A 28 18.895 2.290 4.338 1.00 0.00 C ATOM 390 O ALA A 28 20.037 2.739 4.441 1.00 0.00 O ATOM 391 CB ALA A 28 16.827 3.421 5.164 1.00 0.00 C ATOM 0 H ALA A 28 15.982 2.424 3.082 1.00 0.00 H new ATOM 0 HA ALA A 28 18.129 4.152 3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.408 3.863 5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.013 4.093 4.892 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.415 2.467 5.493 1.00 0.00 H new ATOM 397 N VAL A 29 18.599 1.012 4.554 1.00 0.00 N ATOM 398 CA VAL A 29 19.630 0.052 4.932 1.00 0.00 C ATOM 399 C VAL A 29 20.858 0.203 4.041 1.00 0.00 C ATOM 400 O VAL A 29 21.990 0.219 4.525 1.00 0.00 O ATOM 401 CB VAL A 29 19.084 -1.372 4.814 1.00 0.00 C ATOM 402 CG1 VAL A 29 20.132 -2.366 5.317 1.00 0.00 C ATOM 403 CG2 VAL A 29 17.813 -1.502 5.659 1.00 0.00 C ATOM 0 H VAL A 29 17.661 0.619 4.475 1.00 0.00 H new ATOM 0 HA VAL A 29 19.920 0.247 5.965 1.00 0.00 H new ATOM 0 HB VAL A 29 18.853 -1.586 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.742 -3.380 5.232 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.038 -2.275 4.717 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.365 -2.153 6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.423 -2.516 5.576 1.00 0.00 H new ATOM 0 HG22 VAL A 29 18.046 -1.287 6.702 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.064 -0.795 5.301 1.00 0.00 H new ATOM 413 N SER A 30 20.628 0.313 2.736 1.00 0.00 N ATOM 414 CA SER A 30 21.724 0.462 1.786 1.00 0.00 C ATOM 415 C SER A 30 22.545 1.706 2.106 1.00 0.00 C ATOM 416 O SER A 30 23.771 1.646 2.205 1.00 0.00 O ATOM 417 CB SER A 30 21.173 0.563 0.364 1.00 0.00 C ATOM 418 OG SER A 30 22.255 0.607 -0.557 1.00 0.00 O ATOM 0 H SER A 30 19.699 0.302 2.315 1.00 0.00 H new ATOM 0 HA SER A 30 22.368 -0.414 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.532 -0.292 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.558 1.457 0.263 1.00 0.00 H new ATOM 0 HG SER A 30 21.905 0.670 -1.470 1.00 0.00 H new ATOM 424 N GLU A 31 21.861 2.834 2.266 1.00 0.00 N ATOM 425 CA GLU A 31 22.536 4.090 2.574 1.00 0.00 C ATOM 426 C GLU A 31 23.316 3.974 3.880 1.00 0.00 C ATOM 427 O GLU A 31 24.435 4.473 3.992 1.00 0.00 O ATOM 428 CB GLU A 31 21.510 5.220 2.688 1.00 0.00 C ATOM 429 CG GLU A 31 22.227 6.571 2.640 1.00 0.00 C ATOM 430 CD GLU A 31 22.622 6.902 1.204 1.00 0.00 C ATOM 431 OE1 GLU A 31 21.736 6.976 0.370 1.00 0.00 O ATOM 432 OE2 GLU A 31 23.805 7.074 0.961 1.00 0.00 O ATOM 0 H GLU A 31 20.846 2.905 2.188 1.00 0.00 H new ATOM 0 HA GLU A 31 23.234 4.313 1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.787 5.152 1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.952 5.126 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.577 7.351 3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.114 6.544 3.273 1.00 0.00 H new ATOM 439 N ALA A 32 22.716 3.314 4.865 1.00 0.00 N ATOM 440 CA ALA A 32 23.362 3.140 6.161 1.00 0.00 C ATOM 441 C ALA A 32 24.791 2.636 5.985 1.00 0.00 C ATOM 442 O ALA A 32 25.681 2.980 6.763 1.00 0.00 O ATOM 443 CB ALA A 32 22.569 2.146 7.010 1.00 0.00 C ATOM 0 H ALA A 32 21.790 2.893 4.792 1.00 0.00 H new ATOM 0 HA ALA A 32 23.390 4.106 6.664 1.00 0.00 H new ATOM 0 HB1 ALA A 32 23.058 2.022 7.976 1.00 0.00 H new ATOM 0 HB2 ALA A 32 21.557 2.522 7.161 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.526 1.184 6.499 1.00 0.00 H new ATOM 449 N VAL A 33 25.003 1.818 4.960 1.00 0.00 N ATOM 450 CA VAL A 33 26.329 1.272 4.693 1.00 0.00 C ATOM 451 C VAL A 33 27.316 2.390 4.376 1.00 0.00 C ATOM 452 O VAL A 33 28.494 2.300 4.720 1.00 0.00 O ATOM 453 CB VAL A 33 26.266 0.296 3.517 1.00 0.00 C ATOM 454 CG1 VAL A 33 27.650 -0.309 3.280 1.00 0.00 C ATOM 455 CG2 VAL A 33 25.270 -0.821 3.836 1.00 0.00 C ATOM 0 H VAL A 33 24.280 1.520 4.305 1.00 0.00 H new ATOM 0 HA VAL A 33 26.669 0.745 5.584 1.00 0.00 H new ATOM 0 HB VAL A 33 25.944 0.827 2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 33 27.604 -1.004 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 33 28.361 0.486 3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.973 -0.840 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.224 -1.517 2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.593 -1.351 4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 33 24.283 -0.391 4.005 1.00 0.00 H new HETATM 465 N NH2 A 34 26.902 3.450 3.736 1.00 0.00 N TER 468 NH2 A 34