USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 150:sc= 0.193 USER MOD Single : A 6 ASN : amide:sc= -0.413 X(o=-0.41,f=-0.04) USER MOD Single : A 7 SER OG : rot 119:sc= 1.16 USER MOD Single : A 8 TYR OH : rot 150:sc= 0.29 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 108:sc= 0.0848 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -15.360 4.743 -3.843 1.00 0.00 N ATOM 2 CA ARG A 1 -15.929 3.414 -4.222 1.00 0.00 C ATOM 3 C ARG A 1 -15.967 2.488 -2.998 1.00 0.00 C ATOM 4 O ARG A 1 -14.952 2.228 -2.379 1.00 0.00 O ATOM 5 CB ARG A 1 -14.977 2.861 -5.292 1.00 0.00 C ATOM 6 CG ARG A 1 -15.786 2.204 -6.413 1.00 0.00 C ATOM 7 CD ARG A 1 -14.839 1.737 -7.524 1.00 0.00 C ATOM 8 NE ARG A 1 -15.730 1.222 -8.605 1.00 0.00 N ATOM 9 CZ ARG A 1 -15.648 1.717 -9.812 1.00 0.00 C ATOM 10 NH1 ARG A 1 -16.257 2.838 -10.099 1.00 0.00 N ATOM 11 NH2 ARG A 1 -14.960 1.090 -10.731 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.339 5.362 -4.678 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.952 5.176 -3.106 1.00 0.00 H new ATOM 0 H3 ARG A 1 -14.393 4.616 -3.481 1.00 0.00 H new ATOM 0 HA ARG A 1 -16.951 3.492 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.363 3.665 -5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.297 2.134 -4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.349 1.357 -6.021 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.512 2.911 -6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.218 2.558 -7.883 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.164 0.960 -7.166 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.403 0.483 -8.402 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -16.795 3.324 -9.382 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -16.194 3.226 -11.040 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -14.487 0.215 -10.506 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -14.896 1.476 -11.673 1.00 0.00 H new ATOM 24 N SER A 2 -17.136 1.995 -2.647 1.00 0.00 N ATOM 25 CA SER A 2 -17.266 1.085 -1.461 1.00 0.00 C ATOM 26 C SER A 2 -16.698 1.756 -0.198 1.00 0.00 C ATOM 27 O SER A 2 -16.742 2.965 -0.060 1.00 0.00 O ATOM 28 CB SER A 2 -16.469 -0.173 -1.828 1.00 0.00 C ATOM 29 OG SER A 2 -16.848 -1.236 -0.962 1.00 0.00 O ATOM 0 H SER A 2 -18.011 2.186 -3.136 1.00 0.00 H new ATOM 0 HA SER A 2 -18.306 0.848 -1.238 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.658 -0.448 -2.866 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.400 0.021 -1.740 1.00 0.00 H new ATOM 0 HG SER A 2 -16.754 -2.091 -1.432 1.00 0.00 H new ATOM 35 N ALA A 3 -16.171 0.982 0.724 1.00 0.00 N ATOM 36 CA ALA A 3 -15.607 1.576 1.975 1.00 0.00 C ATOM 37 C ALA A 3 -14.456 0.713 2.512 1.00 0.00 C ATOM 38 O ALA A 3 -13.366 1.201 2.742 1.00 0.00 O ATOM 39 CB ALA A 3 -16.773 1.596 2.965 1.00 0.00 C ATOM 0 H ALA A 3 -16.108 -0.034 0.662 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.197 2.572 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.439 2.020 3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.583 2.204 2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.129 0.579 3.128 1.00 0.00 H new ATOM 45 N LEU A 4 -14.691 -0.563 2.716 1.00 0.00 N ATOM 46 CA LEU A 4 -13.610 -1.458 3.244 1.00 0.00 C ATOM 47 C LEU A 4 -12.966 -2.283 2.115 1.00 0.00 C ATOM 48 O LEU A 4 -12.119 -3.120 2.365 1.00 0.00 O ATOM 49 CB LEU A 4 -14.313 -2.380 4.247 1.00 0.00 C ATOM 50 CG LEU A 4 -13.296 -2.902 5.268 1.00 0.00 C ATOM 51 CD1 LEU A 4 -13.364 -2.055 6.542 1.00 0.00 C ATOM 52 CD2 LEU A 4 -13.618 -4.359 5.610 1.00 0.00 C ATOM 0 H LEU A 4 -15.584 -1.023 2.540 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.803 -0.885 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.110 -1.839 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.779 -3.215 3.724 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.294 -2.839 4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.640 -2.428 7.266 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.134 -1.017 6.301 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -14.366 -2.116 6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.895 -4.731 6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.621 -4.420 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.568 -4.965 4.705 1.00 0.00 H new ATOM 64 N VAL A 5 -13.350 -2.055 0.881 1.00 0.00 N ATOM 65 CA VAL A 5 -12.747 -2.830 -0.248 1.00 0.00 C ATOM 66 C VAL A 5 -11.670 -1.985 -0.941 1.00 0.00 C ATOM 67 O VAL A 5 -10.530 -2.389 -1.046 1.00 0.00 O ATOM 68 CB VAL A 5 -13.909 -3.131 -1.205 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.390 -3.911 -2.417 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.967 -3.972 -0.481 1.00 0.00 C ATOM 0 H VAL A 5 -14.053 -1.368 0.608 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.265 -3.748 0.089 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.351 -2.192 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.217 -4.123 -3.094 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.638 -3.317 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.945 -4.848 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.791 -4.185 -1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.521 -4.909 -0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.342 -3.421 0.382 1.00 0.00 H new ATOM 80 N ASN A 6 -12.028 -0.811 -1.406 1.00 0.00 N ATOM 81 CA ASN A 6 -11.028 0.071 -2.089 1.00 0.00 C ATOM 82 C ASN A 6 -9.943 0.516 -1.102 1.00 0.00 C ATOM 83 O ASN A 6 -8.791 0.653 -1.467 1.00 0.00 O ATOM 84 CB ASN A 6 -11.826 1.278 -2.594 1.00 0.00 C ATOM 85 CG ASN A 6 -11.629 1.421 -4.105 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.868 2.255 -4.552 1.00 0.00 O ATOM 87 ND2 ASN A 6 -12.284 0.635 -4.914 1.00 0.00 N ATOM 0 H ASN A 6 -12.970 -0.425 -1.342 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.520 -0.446 -2.903 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.884 1.150 -2.364 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.497 2.184 -2.086 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.157 0.721 -5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.923 -0.065 -4.538 1.00 0.00 H new ATOM 94 N SER A 7 -10.298 0.732 0.146 1.00 0.00 N ATOM 95 CA SER A 7 -9.278 1.155 1.158 1.00 0.00 C ATOM 96 C SER A 7 -8.142 0.129 1.195 1.00 0.00 C ATOM 97 O SER A 7 -6.978 0.480 1.139 1.00 0.00 O ATOM 98 CB SER A 7 -10.019 1.187 2.495 1.00 0.00 C ATOM 99 OG SER A 7 -10.849 2.338 2.541 1.00 0.00 O ATOM 0 H SER A 7 -11.248 0.633 0.505 1.00 0.00 H new ATOM 0 HA SER A 7 -8.837 2.124 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.620 0.285 2.613 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.306 1.205 3.319 1.00 0.00 H new ATOM 0 HG SER A 7 -11.785 2.063 2.628 1.00 0.00 H new ATOM 105 N TYR A 8 -8.478 -1.136 1.262 1.00 0.00 N ATOM 106 CA TYR A 8 -7.426 -2.196 1.273 1.00 0.00 C ATOM 107 C TYR A 8 -6.779 -2.278 -0.116 1.00 0.00 C ATOM 108 O TYR A 8 -5.582 -2.446 -0.238 1.00 0.00 O ATOM 109 CB TYR A 8 -8.164 -3.499 1.617 1.00 0.00 C ATOM 110 CG TYR A 8 -7.341 -4.688 1.170 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.174 -5.033 1.863 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.742 -5.437 0.057 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.408 -6.126 1.442 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.977 -6.531 -0.363 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.810 -6.875 0.328 1.00 0.00 C ATOM 116 OH TYR A 8 -5.053 -7.951 -0.089 1.00 0.00 O ATOM 0 H TYR A 8 -9.437 -1.479 1.310 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.631 -1.996 1.991 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.344 -3.553 2.691 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.138 -3.515 1.129 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.865 -4.456 2.722 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.642 -5.170 -0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.507 -6.392 1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.287 -7.110 -1.220 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.636 -8.618 -0.508 1.00 0.00 H new ATOM 126 N LEU A 9 -7.566 -2.152 -1.161 1.00 0.00 N ATOM 127 CA LEU A 9 -7.004 -2.212 -2.547 1.00 0.00 C ATOM 128 C LEU A 9 -5.928 -1.132 -2.720 1.00 0.00 C ATOM 129 O LEU A 9 -4.853 -1.391 -3.230 1.00 0.00 O ATOM 130 CB LEU A 9 -8.195 -1.943 -3.477 1.00 0.00 C ATOM 131 CG LEU A 9 -8.923 -3.256 -3.781 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.224 -2.956 -4.530 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.031 -4.151 -4.649 1.00 0.00 C ATOM 0 H LEU A 9 -8.575 -2.010 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.534 -3.171 -2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.881 -1.236 -3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.848 -1.486 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.149 -3.768 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.743 -3.890 -4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.861 -2.322 -3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.996 -2.442 -5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.551 -5.084 -4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.802 -3.640 -5.584 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.104 -4.366 -4.117 1.00 0.00 H new ATOM 145 N TRP A 10 -6.210 0.073 -2.283 1.00 0.00 N ATOM 146 CA TRP A 10 -5.207 1.173 -2.403 1.00 0.00 C ATOM 147 C TRP A 10 -4.088 0.970 -1.372 1.00 0.00 C ATOM 148 O TRP A 10 -2.919 1.049 -1.697 1.00 0.00 O ATOM 149 CB TRP A 10 -5.993 2.465 -2.120 1.00 0.00 C ATOM 150 CG TRP A 10 -5.055 3.545 -1.672 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.268 4.282 -2.489 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.791 4.013 -0.318 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.539 5.173 -1.722 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.826 5.046 -0.377 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.290 3.645 0.945 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.373 5.691 0.773 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.835 4.292 2.106 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.879 5.313 2.019 1.00 0.00 C ATOM 0 H TRP A 10 -7.093 0.340 -1.848 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.732 1.203 -3.384 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.524 2.782 -3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.745 2.283 -1.352 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.217 4.190 -3.564 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.871 5.842 -2.103 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.028 2.860 1.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.636 6.477 0.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.224 4.001 3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.534 5.807 2.915 1.00 0.00 H new ATOM 169 N GLN A 11 -4.438 0.714 -0.132 1.00 0.00 N ATOM 170 CA GLN A 11 -3.393 0.510 0.922 1.00 0.00 C ATOM 171 C GLN A 11 -2.443 -0.626 0.520 1.00 0.00 C ATOM 172 O GLN A 11 -1.247 -0.537 0.716 1.00 0.00 O ATOM 173 CB GLN A 11 -4.166 0.141 2.193 1.00 0.00 C ATOM 174 CG GLN A 11 -3.258 0.309 3.416 1.00 0.00 C ATOM 175 CD GLN A 11 -3.319 1.759 3.904 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.268 2.154 4.550 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.340 2.574 3.621 1.00 0.00 N ATOM 0 H GLN A 11 -5.401 0.638 0.195 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.780 1.399 1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.047 0.776 2.292 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.520 -0.888 2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.573 -0.367 4.211 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.232 0.044 3.160 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.542 2.244 3.078 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.373 3.541 3.942 1.00 0.00 H new ATOM 186 N ARG A 12 -2.968 -1.688 -0.046 1.00 0.00 N ATOM 187 CA ARG A 12 -2.102 -2.833 -0.470 1.00 0.00 C ATOM 188 C ARG A 12 -1.092 -2.375 -1.533 1.00 0.00 C ATOM 189 O ARG A 12 0.047 -2.799 -1.533 1.00 0.00 O ATOM 190 CB ARG A 12 -3.067 -3.868 -1.053 1.00 0.00 C ATOM 191 CG ARG A 12 -2.385 -5.238 -1.106 1.00 0.00 C ATOM 192 CD ARG A 12 -2.037 -5.582 -2.556 1.00 0.00 C ATOM 193 NE ARG A 12 -3.333 -5.971 -3.184 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.474 -7.157 -3.708 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.049 -7.384 -4.923 1.00 0.00 N ATOM 196 NH2 ARG A 12 -4.037 -8.114 -3.016 1.00 0.00 N ATOM 0 H ARG A 12 -3.963 -1.810 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.523 -3.239 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.968 -3.923 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.378 -3.567 -2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.481 -5.229 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.044 -6.000 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.591 -4.729 -3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.314 -6.397 -2.606 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.109 -5.309 -3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.609 -6.635 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.157 -8.310 -5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.365 -7.932 -2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.148 -9.042 -3.425 1.00 0.00 H new ATOM 210 N TRP A 13 -1.499 -1.507 -2.433 1.00 0.00 N ATOM 211 CA TRP A 13 -0.553 -1.018 -3.484 1.00 0.00 C ATOM 212 C TRP A 13 0.571 -0.208 -2.816 1.00 0.00 C ATOM 213 O TRP A 13 1.739 -0.425 -3.076 1.00 0.00 O ATOM 214 CB TRP A 13 -1.419 -0.165 -4.444 1.00 0.00 C ATOM 215 CG TRP A 13 -0.919 1.249 -4.536 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.600 2.337 -4.112 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.342 1.743 -5.080 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.840 3.466 -4.357 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.366 3.152 -4.952 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.456 1.114 -5.664 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.455 3.909 -5.387 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.553 1.872 -6.103 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.553 3.266 -5.964 1.00 0.00 C ATOM 0 H TRP A 13 -2.441 -1.119 -2.483 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.061 -1.819 -4.036 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.416 -0.617 -5.436 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.452 -0.164 -4.098 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.579 2.326 -3.656 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.134 4.415 -4.126 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.468 0.040 -5.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.449 4.984 -5.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.402 1.377 -6.551 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.401 3.843 -6.303 1.00 0.00 H new ATOM 234 N GLU A 14 0.221 0.705 -1.942 1.00 0.00 N ATOM 235 CA GLU A 14 1.265 1.514 -1.243 1.00 0.00 C ATOM 236 C GLU A 14 2.043 0.627 -0.267 1.00 0.00 C ATOM 237 O GLU A 14 3.221 0.831 -0.040 1.00 0.00 O ATOM 238 CB GLU A 14 0.499 2.610 -0.500 1.00 0.00 C ATOM 239 CG GLU A 14 0.182 3.748 -1.476 1.00 0.00 C ATOM 240 CD GLU A 14 0.412 5.098 -0.792 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.559 5.425 -0.537 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.564 5.786 -0.542 1.00 0.00 O ATOM 0 H GLU A 14 -0.741 0.924 -1.684 1.00 0.00 H new ATOM 0 HA GLU A 14 1.993 1.940 -1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.423 2.207 -0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.092 2.984 0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.813 3.666 -2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.852 3.672 -1.813 1.00 0.00 H new ATOM 249 N ASN A 15 1.400 -0.375 0.293 1.00 0.00 N ATOM 250 CA ASN A 15 2.115 -1.294 1.230 1.00 0.00 C ATOM 251 C ASN A 15 3.342 -1.869 0.519 1.00 0.00 C ATOM 252 O ASN A 15 4.438 -1.825 1.031 1.00 0.00 O ATOM 253 CB ASN A 15 1.114 -2.404 1.567 1.00 0.00 C ATOM 254 CG ASN A 15 1.629 -3.216 2.758 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.163 -3.048 3.867 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.578 -4.095 2.577 1.00 0.00 N ATOM 0 H ASN A 15 0.415 -0.592 0.140 1.00 0.00 H new ATOM 0 HA ASN A 15 2.457 -0.791 2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.142 -1.971 1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.973 -3.055 0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.927 -4.639 3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.971 -4.237 1.646 1.00 0.00 H new ATOM 263 N TRP A 16 3.162 -2.380 -0.675 1.00 0.00 N ATOM 264 CA TRP A 16 4.319 -2.931 -1.442 1.00 0.00 C ATOM 265 C TRP A 16 5.229 -1.774 -1.887 1.00 0.00 C ATOM 266 O TRP A 16 6.438 -1.859 -1.811 1.00 0.00 O ATOM 267 CB TRP A 16 3.694 -3.645 -2.653 1.00 0.00 C ATOM 268 CG TRP A 16 4.712 -3.789 -3.742 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.586 -4.815 -3.858 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.976 -2.897 -4.864 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.378 -4.602 -4.971 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.038 -3.437 -5.627 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.406 -1.681 -5.287 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.517 -2.794 -6.768 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.885 -1.034 -6.436 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.939 -1.590 -7.175 1.00 0.00 C ATOM 0 H TRP A 16 2.262 -2.439 -1.151 1.00 0.00 H new ATOM 0 HA TRP A 16 4.932 -3.615 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.325 -4.627 -2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.837 -3.079 -3.017 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.654 -5.661 -3.191 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.124 -5.230 -5.271 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.595 -1.244 -4.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.330 -3.225 -7.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.440 -0.103 -6.753 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.304 -1.087 -8.059 1.00 0.00 H new ATOM 287 N PHE A 17 4.642 -0.692 -2.346 1.00 0.00 N ATOM 288 CA PHE A 17 5.450 0.486 -2.796 1.00 0.00 C ATOM 289 C PHE A 17 6.415 0.943 -1.690 1.00 0.00 C ATOM 290 O PHE A 17 7.490 1.444 -1.965 1.00 0.00 O ATOM 291 CB PHE A 17 4.415 1.578 -3.095 1.00 0.00 C ATOM 292 CG PHE A 17 5.097 2.784 -3.698 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.857 2.650 -4.867 1.00 0.00 C ATOM 294 CD2 PHE A 17 4.965 4.039 -3.090 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.484 3.768 -5.425 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.594 5.157 -3.648 1.00 0.00 C ATOM 297 CZ PHE A 17 6.353 5.023 -4.816 1.00 0.00 C ATOM 0 H PHE A 17 3.632 -0.575 -2.428 1.00 0.00 H new ATOM 0 HA PHE A 17 6.067 0.252 -3.664 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.659 1.196 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.899 1.862 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.959 1.683 -5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.377 4.144 -2.190 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.070 3.664 -6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.494 6.124 -3.177 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.837 5.886 -5.248 1.00 0.00 H new ATOM 307 N TRP A 18 6.035 0.783 -0.445 1.00 0.00 N ATOM 308 CA TRP A 18 6.926 1.216 0.673 1.00 0.00 C ATOM 309 C TRP A 18 7.627 0.012 1.314 1.00 0.00 C ATOM 310 O TRP A 18 8.803 0.068 1.604 1.00 0.00 O ATOM 311 CB TRP A 18 6.000 1.901 1.679 1.00 0.00 C ATOM 312 CG TRP A 18 5.536 3.207 1.115 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.245 3.588 1.009 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.332 4.301 0.574 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.196 4.844 0.435 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.457 5.327 0.150 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.716 4.500 0.412 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.934 6.509 -0.416 1.00 0.00 C ATOM 319 CZ3 TRP A 18 8.201 5.690 -0.156 1.00 0.00 C ATOM 320 CH2 TRP A 18 7.312 6.692 -0.570 1.00 0.00 C ATOM 0 H TRP A 18 5.147 0.372 -0.157 1.00 0.00 H new ATOM 0 HA TRP A 18 7.716 1.881 0.326 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.145 1.262 1.897 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.524 2.064 2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.390 3.006 1.322 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.332 5.353 0.245 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.409 3.734 0.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.244 7.277 -0.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.265 5.834 -0.274 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.691 7.604 -1.007 1.00 0.00 H new ATOM 331 N ASN A 19 6.920 -1.070 1.543 1.00 0.00 N ATOM 332 CA ASN A 19 7.559 -2.272 2.178 1.00 0.00 C ATOM 333 C ASN A 19 8.758 -2.762 1.352 1.00 0.00 C ATOM 334 O ASN A 19 9.758 -3.183 1.901 1.00 0.00 O ATOM 335 CB ASN A 19 6.467 -3.343 2.218 1.00 0.00 C ATOM 336 CG ASN A 19 6.893 -4.472 3.157 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.715 -4.380 4.355 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.452 -5.542 2.661 1.00 0.00 N ATOM 0 H ASN A 19 5.930 -1.174 1.319 1.00 0.00 H new ATOM 0 HA ASN A 19 7.941 -2.039 3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.528 -2.907 2.559 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.291 -3.736 1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.739 -6.301 3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.602 -5.620 1.655 1.00 0.00 H new ATOM 345 N VAL A 20 8.670 -2.712 0.046 1.00 0.00 N ATOM 346 CA VAL A 20 9.815 -3.177 -0.805 1.00 0.00 C ATOM 347 C VAL A 20 11.032 -2.259 -0.610 1.00 0.00 C ATOM 348 O VAL A 20 12.165 -2.697 -0.679 1.00 0.00 O ATOM 349 CB VAL A 20 9.303 -3.101 -2.251 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.414 -3.506 -3.224 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.121 -4.055 -2.429 1.00 0.00 C ATOM 0 H VAL A 20 7.858 -2.371 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 20 10.136 -4.185 -0.544 1.00 0.00 H new ATOM 0 HB VAL A 20 8.991 -2.077 -2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.041 -3.449 -4.247 1.00 0.00 H new ATOM 0 HG12 VAL A 20 11.262 -2.831 -3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.731 -4.527 -3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.760 -3.999 -3.456 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.440 -5.074 -2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.319 -3.773 -1.746 1.00 0.00 H new ATOM 361 N THR A 21 10.800 -0.989 -0.368 1.00 0.00 N ATOM 362 CA THR A 21 11.936 -0.032 -0.171 1.00 0.00 C ATOM 363 C THR A 21 12.278 0.118 1.318 1.00 0.00 C ATOM 364 O THR A 21 13.376 0.506 1.669 1.00 0.00 O ATOM 365 CB THR A 21 11.444 1.308 -0.741 1.00 0.00 C ATOM 366 OG1 THR A 21 10.645 1.078 -1.896 1.00 0.00 O ATOM 367 CG2 THR A 21 12.645 2.177 -1.119 1.00 0.00 C ATOM 0 H THR A 21 9.871 -0.574 -0.298 1.00 0.00 H new ATOM 0 HA THR A 21 12.842 -0.382 -0.666 1.00 0.00 H new ATOM 0 HB THR A 21 10.847 1.819 0.014 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.704 1.252 -1.683 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.294 3.127 -1.523 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.253 2.362 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.244 1.662 -1.870 1.00 0.00 H new ATOM 375 N LEU A 22 11.349 -0.177 2.194 1.00 0.00 N ATOM 376 CA LEU A 22 11.619 -0.043 3.664 1.00 0.00 C ATOM 377 C LEU A 22 12.049 -1.386 4.278 1.00 0.00 C ATOM 378 O LEU A 22 12.351 -1.460 5.454 1.00 0.00 O ATOM 379 CB LEU A 22 10.289 0.412 4.273 1.00 0.00 C ATOM 380 CG LEU A 22 9.904 1.793 3.727 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.460 2.112 4.115 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.832 2.859 4.315 1.00 0.00 C ATOM 0 H LEU A 22 10.413 -0.506 1.956 1.00 0.00 H new ATOM 0 HA LEU A 22 12.430 0.659 3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.507 -0.311 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.372 0.452 5.359 1.00 0.00 H new ATOM 0 HG LEU A 22 9.999 1.788 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.187 3.093 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.795 1.358 3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.367 2.113 5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.555 3.838 3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.740 2.862 5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.863 2.637 4.039 1.00 0.00 H new ATOM 394 N ARG A 23 12.075 -2.442 3.498 1.00 0.00 N ATOM 395 CA ARG A 23 12.485 -3.782 4.036 1.00 0.00 C ATOM 396 C ARG A 23 13.838 -3.700 4.773 1.00 0.00 C ATOM 397 O ARG A 23 13.939 -4.141 5.903 1.00 0.00 O ATOM 398 CB ARG A 23 12.593 -4.697 2.808 1.00 0.00 C ATOM 399 CG ARG A 23 11.449 -5.714 2.824 1.00 0.00 C ATOM 400 CD ARG A 23 11.242 -6.277 1.413 1.00 0.00 C ATOM 401 NE ARG A 23 11.179 -7.755 1.593 1.00 0.00 N ATOM 402 CZ ARG A 23 10.041 -8.382 1.459 1.00 0.00 C ATOM 403 NH1 ARG A 23 9.653 -8.785 0.279 1.00 0.00 N ATOM 404 NH2 ARG A 23 9.293 -8.604 2.508 1.00 0.00 N ATOM 0 H ARG A 23 11.829 -2.434 2.508 1.00 0.00 H new ATOM 0 HA ARG A 23 11.765 -4.156 4.763 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.553 -4.103 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.553 -5.214 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.677 -6.522 3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.532 -5.240 3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.324 -5.894 0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.061 -5.995 0.751 1.00 0.00 H new ATOM 0 HE ARG A 23 12.025 -8.277 1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.239 -8.610 -0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.764 -9.275 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.599 -8.288 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.404 -9.093 2.406 1.00 0.00 H new ATOM 418 N PRO A 24 14.837 -3.141 4.116 1.00 0.00 N ATOM 419 CA PRO A 24 16.177 -3.016 4.745 1.00 0.00 C ATOM 420 C PRO A 24 16.173 -1.901 5.805 1.00 0.00 C ATOM 421 O PRO A 24 16.583 -0.782 5.549 1.00 0.00 O ATOM 422 CB PRO A 24 17.093 -2.664 3.574 1.00 0.00 C ATOM 423 CG PRO A 24 16.203 -2.026 2.555 1.00 0.00 C ATOM 424 CD PRO A 24 14.818 -2.589 2.751 1.00 0.00 C ATOM 0 HA PRO A 24 16.494 -3.920 5.265 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.886 -1.984 3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.577 -3.554 3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.197 -0.943 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.563 -2.234 1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.056 -1.816 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.594 -3.360 2.014 1.00 0.00 H new ATOM 432 N GLU A 25 15.709 -2.202 6.994 1.00 0.00 N ATOM 433 CA GLU A 25 15.673 -1.172 8.077 1.00 0.00 C ATOM 434 C GLU A 25 15.899 -1.835 9.445 1.00 0.00 C ATOM 435 O GLU A 25 14.978 -2.015 10.220 1.00 0.00 O ATOM 436 CB GLU A 25 14.272 -0.549 7.990 1.00 0.00 C ATOM 437 CG GLU A 25 14.384 0.978 8.040 1.00 0.00 C ATOM 438 CD GLU A 25 13.082 1.608 7.541 1.00 0.00 C ATOM 439 OE1 GLU A 25 12.134 1.655 8.310 1.00 0.00 O ATOM 440 OE2 GLU A 25 13.055 2.039 6.400 1.00 0.00 O ATOM 0 H GLU A 25 15.353 -3.120 7.261 1.00 0.00 H new ATOM 0 HA GLU A 25 16.453 -0.420 7.962 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.783 -0.858 7.066 1.00 0.00 H new ATOM 0 HB3 GLU A 25 13.653 -0.905 8.813 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.589 1.304 9.060 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.220 1.311 7.425 1.00 0.00 H new ATOM 447 N ARG A 26 17.130 -2.200 9.737 1.00 0.00 N ATOM 448 CA ARG A 26 17.455 -2.858 11.049 1.00 0.00 C ATOM 449 C ARG A 26 16.591 -4.117 11.263 1.00 0.00 C ATOM 450 O ARG A 26 16.276 -4.773 10.281 1.00 0.00 O ATOM 451 CB ARG A 26 17.165 -1.793 12.119 1.00 0.00 C ATOM 452 CG ARG A 26 18.106 -0.597 11.929 1.00 0.00 C ATOM 453 CD ARG A 26 17.285 0.661 11.625 1.00 0.00 C ATOM 454 NE ARG A 26 18.148 1.488 10.730 1.00 0.00 N ATOM 455 CZ ARG A 26 17.635 2.497 10.078 1.00 0.00 C ATOM 456 NH1 ARG A 26 17.056 2.299 8.923 1.00 0.00 N ATOM 457 NH2 ARG A 26 17.704 3.703 10.578 1.00 0.00 N ATOM 458 OXT ARG A 26 16.268 -4.411 12.405 1.00 0.00 O ATOM 0 H ARG A 26 17.929 -2.069 9.117 1.00 0.00 H new ATOM 0 HA ARG A 26 18.491 -3.195 11.090 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.128 -1.466 12.048 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.298 -2.218 13.114 1.00 0.00 H new ATOM 0 HG2 ARG A 26 18.703 -0.445 12.828 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.802 -0.795 11.114 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.343 0.408 11.139 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.037 1.199 12.540 1.00 0.00 H new ATOM 0 HE ARG A 26 19.138 1.265 10.628 1.00 0.00 H new ATOM 0 HH11 ARG A 26 17.005 1.358 8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.655 3.085 8.412 1.00 0.00 H new ATOM 0 HH21 ARG A 26 18.159 3.857 11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.303 4.490 10.068 1.00 0.00 H new TER 472 ARG A 26