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 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0381 X(o=-0.038,f=0) USER MOD Single : A 7 SER OG : rot -179:sc= 0.0444 USER MOD Single : A 8 TYR OH : rot 165:sc= 0.794 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.26 X(o=-0.26,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.051 X(o=-0.051,f=-0.52) USER MOD Single : A 21 THR OG1 : rot 89:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.547 9.332 -1.536 1.00 0.00 N ATOM 2 CA ARG A 1 -13.714 8.091 -1.580 1.00 0.00 C ATOM 3 C ARG A 1 -14.235 7.070 -0.561 1.00 0.00 C ATOM 4 O ARG A 1 -14.458 7.391 0.591 1.00 0.00 O ATOM 5 CB ARG A 1 -12.295 8.542 -1.210 1.00 0.00 C ATOM 6 CG ARG A 1 -11.296 8.002 -2.238 1.00 0.00 C ATOM 7 CD ARG A 1 -9.879 8.040 -1.649 1.00 0.00 C ATOM 8 NE ARG A 1 -9.009 8.548 -2.751 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.536 7.722 -3.647 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.438 7.055 -3.402 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.161 7.565 -4.784 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.186 10.017 -2.230 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.534 9.096 -1.764 1.00 0.00 H new ATOM 0 H3 ARG A 1 -14.501 9.747 -0.584 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.743 7.612 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.246 9.630 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.037 8.182 -0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.559 6.981 -2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.338 8.599 -3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.832 8.693 -0.778 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.562 7.050 -1.322 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.783 9.541 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.953 7.180 -2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.067 6.410 -4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.017 8.087 -4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.793 6.921 -5.484 1.00 0.00 H new ATOM 24 N SER A 2 -14.423 5.840 -0.976 1.00 0.00 N ATOM 25 CA SER A 2 -14.923 4.798 -0.026 1.00 0.00 C ATOM 26 C SER A 2 -13.794 4.361 0.915 1.00 0.00 C ATOM 27 O SER A 2 -12.633 4.364 0.551 1.00 0.00 O ATOM 28 CB SER A 2 -15.374 3.627 -0.901 1.00 0.00 C ATOM 29 OG SER A 2 -16.173 2.742 -0.123 1.00 0.00 O ATOM 0 H SER A 2 -14.253 5.514 -1.927 1.00 0.00 H new ATOM 0 HA SER A 2 -15.737 5.169 0.597 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.943 3.994 -1.755 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.507 3.099 -1.298 1.00 0.00 H new ATOM 0 HG SER A 2 -16.466 1.991 -0.680 1.00 0.00 H new ATOM 35 N ALA A 3 -14.130 3.988 2.124 1.00 0.00 N ATOM 36 CA ALA A 3 -13.081 3.554 3.097 1.00 0.00 C ATOM 37 C ALA A 3 -13.155 2.041 3.361 1.00 0.00 C ATOM 38 O ALA A 3 -12.324 1.496 4.061 1.00 0.00 O ATOM 39 CB ALA A 3 -13.384 4.336 4.376 1.00 0.00 C ATOM 0 H ALA A 3 -15.086 3.965 2.480 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.077 3.747 2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -12.656 4.074 5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.326 5.405 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.386 4.087 4.726 1.00 0.00 H new ATOM 45 N LEU A 4 -14.133 1.357 2.816 1.00 0.00 N ATOM 46 CA LEU A 4 -14.238 -0.119 3.051 1.00 0.00 C ATOM 47 C LEU A 4 -14.109 -0.905 1.735 1.00 0.00 C ATOM 48 O LEU A 4 -14.082 -2.120 1.740 1.00 0.00 O ATOM 49 CB LEU A 4 -15.625 -0.328 3.668 1.00 0.00 C ATOM 50 CG LEU A 4 -15.510 -0.364 5.195 1.00 0.00 C ATOM 51 CD1 LEU A 4 -16.907 -0.290 5.815 1.00 0.00 C ATOM 52 CD2 LEU A 4 -14.832 -1.667 5.627 1.00 0.00 C ATOM 0 H LEU A 4 -14.860 1.754 2.221 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.439 -0.478 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.294 0.476 3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.059 -1.259 3.304 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.916 0.485 5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.825 -0.316 6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.392 0.637 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -17.501 -1.139 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.751 -1.692 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.426 -2.516 5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.836 -1.722 5.187 1.00 0.00 H new ATOM 64 N VAL A 5 -14.027 -0.231 0.614 1.00 0.00 N ATOM 65 CA VAL A 5 -13.901 -0.952 -0.693 1.00 0.00 C ATOM 66 C VAL A 5 -12.542 -0.648 -1.336 1.00 0.00 C ATOM 67 O VAL A 5 -11.797 -1.547 -1.682 1.00 0.00 O ATOM 68 CB VAL A 5 -15.046 -0.413 -1.563 1.00 0.00 C ATOM 69 CG1 VAL A 5 -15.019 -1.094 -2.934 1.00 0.00 C ATOM 70 CG2 VAL A 5 -16.388 -0.702 -0.884 1.00 0.00 C ATOM 0 H VAL A 5 -14.042 0.787 0.547 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.960 -2.034 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.922 0.663 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -15.833 -0.709 -3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -14.067 -0.889 -3.423 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.138 -2.170 -2.808 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -17.199 -0.319 -1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -16.507 -1.778 -0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -16.415 -0.215 0.091 1.00 0.00 H new ATOM 80 N ASN A 6 -12.219 0.610 -1.501 1.00 0.00 N ATOM 81 CA ASN A 6 -10.912 0.979 -2.127 1.00 0.00 C ATOM 82 C ASN A 6 -9.786 1.023 -1.084 1.00 0.00 C ATOM 83 O ASN A 6 -8.624 1.053 -1.434 1.00 0.00 O ATOM 84 CB ASN A 6 -11.137 2.365 -2.733 1.00 0.00 C ATOM 85 CG ASN A 6 -11.934 2.229 -4.036 1.00 0.00 C ATOM 86 OD1 ASN A 6 -13.015 2.771 -4.155 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.447 1.523 -5.021 1.00 0.00 N ATOM 0 H ASN A 6 -12.805 1.399 -1.229 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.606 0.247 -2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.676 2.999 -2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.180 2.848 -2.928 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.974 1.427 -5.889 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.540 1.068 -4.922 1.00 0.00 H new ATOM 94 N SER A 7 -10.110 1.022 0.188 1.00 0.00 N ATOM 95 CA SER A 7 -9.039 1.056 1.232 1.00 0.00 C ATOM 96 C SER A 7 -8.187 -0.216 1.151 1.00 0.00 C ATOM 97 O SER A 7 -6.988 -0.157 0.966 1.00 0.00 O ATOM 98 CB SER A 7 -9.778 1.128 2.571 1.00 0.00 C ATOM 99 OG SER A 7 -9.834 2.480 3.006 1.00 0.00 O ATOM 0 H SER A 7 -11.065 0.999 0.546 1.00 0.00 H new ATOM 0 HA SER A 7 -8.364 1.902 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.786 0.726 2.465 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.267 0.516 3.314 1.00 0.00 H new ATOM 0 HG SER A 7 -10.294 2.527 3.870 1.00 0.00 H new ATOM 105 N TYR A 8 -8.801 -1.367 1.277 1.00 0.00 N ATOM 106 CA TYR A 8 -8.030 -2.652 1.201 1.00 0.00 C ATOM 107 C TYR A 8 -7.521 -2.911 -0.229 1.00 0.00 C ATOM 108 O TYR A 8 -6.670 -3.754 -0.444 1.00 0.00 O ATOM 109 CB TYR A 8 -9.031 -3.735 1.622 1.00 0.00 C ATOM 110 CG TYR A 8 -8.373 -5.093 1.558 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.283 -5.382 2.386 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.854 -6.061 0.668 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.674 -6.639 2.326 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.244 -7.318 0.607 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.154 -7.606 1.436 1.00 0.00 C ATOM 116 OH TYR A 8 -6.551 -8.844 1.373 1.00 0.00 O ATOM 0 H TYR A 8 -9.804 -1.475 1.429 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.146 -2.633 1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.387 -3.541 2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.902 -3.712 0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.912 -4.634 3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.695 -5.837 0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.834 -6.863 2.966 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.614 -8.066 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.135 -9.468 0.894 1.00 0.00 H new ATOM 126 N LEU A 9 -8.039 -2.205 -1.206 1.00 0.00 N ATOM 127 CA LEU A 9 -7.587 -2.423 -2.614 1.00 0.00 C ATOM 128 C LEU A 9 -6.495 -1.416 -3.010 1.00 0.00 C ATOM 129 O LEU A 9 -5.663 -1.703 -3.850 1.00 0.00 O ATOM 130 CB LEU A 9 -8.848 -2.218 -3.464 1.00 0.00 C ATOM 131 CG LEU A 9 -9.425 -3.576 -3.893 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.505 -4.223 -4.932 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.549 -4.502 -2.677 1.00 0.00 C ATOM 0 H LEU A 9 -8.755 -1.488 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.149 -3.412 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.593 -1.662 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.609 -1.622 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.412 -3.419 -4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.917 -5.186 -5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.426 -3.573 -5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.516 -4.372 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.959 -5.462 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.565 -4.655 -2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.212 -4.048 -1.940 1.00 0.00 H new ATOM 145 N TRP A 10 -6.491 -0.241 -2.423 1.00 0.00 N ATOM 146 CA TRP A 10 -5.452 0.776 -2.781 1.00 0.00 C ATOM 147 C TRP A 10 -4.323 0.797 -1.739 1.00 0.00 C ATOM 148 O TRP A 10 -3.159 0.773 -2.089 1.00 0.00 O ATOM 149 CB TRP A 10 -6.195 2.119 -2.801 1.00 0.00 C ATOM 150 CG TRP A 10 -5.235 3.223 -3.122 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.374 3.227 -4.165 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.023 4.479 -2.412 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.643 4.400 -4.139 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.008 5.206 -3.079 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.605 5.052 -1.266 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.586 6.456 -2.626 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.182 6.310 -0.808 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.175 7.010 -1.486 1.00 0.00 C ATOM 0 H TRP A 10 -7.161 0.056 -1.713 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.982 0.554 -3.739 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.994 2.092 -3.542 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.663 2.301 -1.834 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.274 2.441 -4.899 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.922 4.641 -4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.382 4.521 -0.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.810 6.992 -3.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.636 6.741 0.072 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.854 7.977 -1.128 1.00 0.00 H new ATOM 169 N GLN A 11 -4.652 0.851 -0.468 1.00 0.00 N ATOM 170 CA GLN A 11 -3.586 0.884 0.589 1.00 0.00 C ATOM 171 C GLN A 11 -2.627 -0.310 0.437 1.00 0.00 C ATOM 172 O GLN A 11 -1.450 -0.204 0.722 1.00 0.00 O ATOM 173 CB GLN A 11 -4.330 0.815 1.929 1.00 0.00 C ATOM 174 CG GLN A 11 -3.924 2.002 2.809 1.00 0.00 C ATOM 175 CD GLN A 11 -5.041 3.050 2.804 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.935 4.064 2.145 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.116 2.848 3.519 1.00 0.00 N ATOM 0 H GLN A 11 -5.609 0.874 -0.117 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.976 1.784 0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.407 0.828 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.099 -0.122 2.436 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.733 1.664 3.828 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.997 2.441 2.440 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.207 1.997 4.073 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.864 3.542 3.523 1.00 0.00 H new ATOM 186 N ARG A 12 -3.121 -1.440 -0.017 1.00 0.00 N ATOM 187 CA ARG A 12 -2.233 -2.633 -0.199 1.00 0.00 C ATOM 188 C ARG A 12 -1.125 -2.317 -1.217 1.00 0.00 C ATOM 189 O ARG A 12 0.009 -2.731 -1.057 1.00 0.00 O ATOM 190 CB ARG A 12 -3.149 -3.744 -0.731 1.00 0.00 C ATOM 191 CG ARG A 12 -3.712 -4.553 0.442 1.00 0.00 C ATOM 192 CD ARG A 12 -3.670 -6.050 0.106 1.00 0.00 C ATOM 193 NE ARG A 12 -4.972 -6.344 -0.563 1.00 0.00 N ATOM 194 CZ ARG A 12 -5.033 -7.246 -1.506 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.709 -6.930 -2.734 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.418 -8.463 -1.222 1.00 0.00 N ATOM 0 H ARG A 12 -4.099 -1.586 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.742 -2.924 0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.964 -3.311 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.592 -4.398 -1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.132 -4.356 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.737 -4.246 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.831 -6.282 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.547 -6.651 1.007 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.814 -5.841 -0.284 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.409 -5.980 -2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.756 -7.634 -3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.671 -8.708 -0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.466 -9.168 -1.958 1.00 0.00 H new ATOM 210 N TRP A 13 -1.450 -1.579 -2.256 1.00 0.00 N ATOM 211 CA TRP A 13 -0.423 -1.223 -3.288 1.00 0.00 C ATOM 212 C TRP A 13 0.723 -0.439 -2.625 1.00 0.00 C ATOM 213 O TRP A 13 1.885 -0.709 -2.863 1.00 0.00 O ATOM 214 CB TRP A 13 -1.188 -0.384 -4.341 1.00 0.00 C ATOM 215 CG TRP A 13 -0.620 1.002 -4.467 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.263 2.133 -4.103 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.679 1.420 -4.984 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.447 3.217 -4.362 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.762 2.830 -4.903 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.781 0.721 -5.507 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.896 3.522 -5.326 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.926 1.415 -5.933 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.982 2.812 -5.843 1.00 0.00 C ATOM 0 H TRP A 13 -2.384 -1.208 -2.432 1.00 0.00 H new ATOM 0 HA TRP A 13 0.040 -2.091 -3.757 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.143 -0.885 -5.308 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.240 -0.322 -4.063 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.255 2.182 -3.678 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -0.707 4.186 -4.176 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.747 -0.356 -5.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.934 4.599 -5.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.768 0.868 -6.332 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.865 3.340 -6.173 1.00 0.00 H new ATOM 234 N GLU A 14 0.402 0.518 -1.790 1.00 0.00 N ATOM 235 CA GLU A 14 1.471 1.306 -1.107 1.00 0.00 C ATOM 236 C GLU A 14 2.205 0.421 -0.095 1.00 0.00 C ATOM 237 O GLU A 14 3.401 0.537 0.082 1.00 0.00 O ATOM 238 CB GLU A 14 0.742 2.452 -0.403 1.00 0.00 C ATOM 239 CG GLU A 14 0.467 3.568 -1.412 1.00 0.00 C ATOM 240 CD GLU A 14 0.130 4.861 -0.671 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.051 5.504 -0.193 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.044 5.186 -0.595 1.00 0.00 O ATOM 0 H GLU A 14 -0.553 0.786 -1.553 1.00 0.00 H new ATOM 0 HA GLU A 14 2.220 1.680 -1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.194 2.094 0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.346 2.831 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.339 3.719 -2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.359 3.286 -2.065 1.00 0.00 H new ATOM 249 N ASN A 15 1.498 -0.475 0.556 1.00 0.00 N ATOM 250 CA ASN A 15 2.160 -1.382 1.542 1.00 0.00 C ATOM 251 C ASN A 15 3.343 -2.088 0.868 1.00 0.00 C ATOM 252 O ASN A 15 4.445 -2.090 1.380 1.00 0.00 O ATOM 253 CB ASN A 15 1.084 -2.395 1.953 1.00 0.00 C ATOM 254 CG ASN A 15 1.377 -2.909 3.364 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.571 -2.752 4.259 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.506 -3.520 3.605 1.00 0.00 N ATOM 0 H ASN A 15 0.494 -0.615 0.445 1.00 0.00 H new ATOM 0 HA ASN A 15 2.549 -0.847 2.408 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.100 -1.928 1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.065 -3.227 1.249 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.709 -3.864 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.184 -3.653 2.855 1.00 0.00 H new ATOM 263 N TRP A 16 3.125 -2.662 -0.290 1.00 0.00 N ATOM 264 CA TRP A 16 4.241 -3.343 -1.014 1.00 0.00 C ATOM 265 C TRP A 16 5.236 -2.287 -1.521 1.00 0.00 C ATOM 266 O TRP A 16 6.436 -2.458 -1.416 1.00 0.00 O ATOM 267 CB TRP A 16 3.579 -4.080 -2.189 1.00 0.00 C ATOM 268 CG TRP A 16 4.581 -4.290 -3.283 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.507 -5.277 -3.311 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.783 -3.505 -4.495 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.263 -5.148 -4.462 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.855 -4.072 -5.224 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.147 -2.368 -5.028 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.281 -3.532 -6.438 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.574 -1.822 -6.249 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.639 -2.403 -6.953 1.00 0.00 C ATOM 0 H TRP A 16 2.222 -2.688 -0.764 1.00 0.00 H new ATOM 0 HA TRP A 16 4.794 -4.034 -0.378 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.186 -5.040 -1.854 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.734 -3.503 -2.563 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.635 -6.040 -2.558 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.029 -5.772 -4.717 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.326 -1.913 -4.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.101 -3.984 -6.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.079 -0.949 -6.649 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.962 -1.978 -7.892 1.00 0.00 H new ATOM 287 N PHE A 17 4.738 -1.201 -2.065 1.00 0.00 N ATOM 288 CA PHE A 17 5.638 -0.126 -2.579 1.00 0.00 C ATOM 289 C PHE A 17 6.566 0.364 -1.464 1.00 0.00 C ATOM 290 O PHE A 17 7.770 0.386 -1.618 1.00 0.00 O ATOM 291 CB PHE A 17 4.698 0.995 -3.035 1.00 0.00 C ATOM 292 CG PHE A 17 5.501 2.115 -3.656 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.115 1.929 -4.900 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.630 3.337 -2.987 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.857 2.967 -5.475 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.371 4.375 -3.562 1.00 0.00 C ATOM 297 CZ PHE A 17 6.986 4.190 -4.807 1.00 0.00 C ATOM 0 H PHE A 17 3.741 -1.015 -2.174 1.00 0.00 H new ATOM 0 HA PHE A 17 6.277 -0.473 -3.391 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.978 0.608 -3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.127 1.372 -2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.016 0.985 -5.416 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.157 3.479 -2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.330 2.824 -6.435 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.469 5.319 -3.046 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.559 4.990 -5.251 1.00 0.00 H new ATOM 307 N TRP A 18 6.017 0.748 -0.339 1.00 0.00 N ATOM 308 CA TRP A 18 6.870 1.230 0.792 1.00 0.00 C ATOM 309 C TRP A 18 7.764 0.093 1.303 1.00 0.00 C ATOM 310 O TRP A 18 8.897 0.313 1.678 1.00 0.00 O ATOM 311 CB TRP A 18 5.891 1.677 1.886 1.00 0.00 C ATOM 312 CG TRP A 18 5.098 2.859 1.414 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.764 3.011 1.579 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.560 4.051 0.709 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.376 4.213 1.017 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.445 4.891 0.469 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.821 4.480 0.258 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.579 6.111 -0.193 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.959 5.708 -0.409 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.840 6.522 -0.634 1.00 0.00 C ATOM 0 H TRP A 18 5.014 0.749 -0.154 1.00 0.00 H new ATOM 0 HA TRP A 18 7.528 2.043 0.486 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.220 0.857 2.142 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.439 1.935 2.792 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.108 2.307 2.070 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.416 4.557 1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.690 3.861 0.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.714 6.734 -0.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.933 6.027 -0.751 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.952 7.465 -1.147 1.00 0.00 H new ATOM 331 N ASN A 19 7.260 -1.121 1.317 1.00 0.00 N ATOM 332 CA ASN A 19 8.077 -2.280 1.804 1.00 0.00 C ATOM 333 C ASN A 19 9.371 -2.435 0.984 1.00 0.00 C ATOM 334 O ASN A 19 10.394 -2.830 1.511 1.00 0.00 O ATOM 335 CB ASN A 19 7.181 -3.512 1.620 1.00 0.00 C ATOM 336 CG ASN A 19 6.450 -3.825 2.930 1.00 0.00 C ATOM 337 OD1 ASN A 19 5.882 -2.948 3.550 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.436 -5.051 3.380 1.00 0.00 N ATOM 0 H ASN A 19 6.316 -1.358 1.011 1.00 0.00 H new ATOM 0 HA ASN A 19 8.383 -2.141 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.458 -3.331 0.824 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.783 -4.368 1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.949 -5.270 4.249 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.912 -5.790 2.862 1.00 0.00 H new ATOM 345 N VAL A 20 9.336 -2.135 -0.294 1.00 0.00 N ATOM 346 CA VAL A 20 10.574 -2.277 -1.133 1.00 0.00 C ATOM 347 C VAL A 20 11.220 -0.906 -1.405 1.00 0.00 C ATOM 348 O VAL A 20 12.416 -0.812 -1.610 1.00 0.00 O ATOM 349 CB VAL A 20 10.124 -2.938 -2.449 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.454 -4.283 -2.155 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.134 -2.032 -3.192 1.00 0.00 C ATOM 0 H VAL A 20 8.511 -1.800 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 20 11.327 -2.877 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 20 11.003 -3.095 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.138 -4.745 -3.091 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.162 -4.939 -1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.584 -4.125 -1.517 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.826 -2.514 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.259 -1.858 -2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.613 -1.079 -3.419 1.00 0.00 H new ATOM 361 N THR A 21 10.444 0.152 -1.416 1.00 0.00 N ATOM 362 CA THR A 21 11.022 1.508 -1.684 1.00 0.00 C ATOM 363 C THR A 21 11.737 2.050 -0.440 1.00 0.00 C ATOM 364 O THR A 21 12.805 2.625 -0.536 1.00 0.00 O ATOM 365 CB THR A 21 9.826 2.394 -2.058 1.00 0.00 C ATOM 366 OG1 THR A 21 9.240 1.912 -3.262 1.00 0.00 O ATOM 367 CG2 THR A 21 10.290 3.838 -2.263 1.00 0.00 C ATOM 0 H THR A 21 9.438 0.136 -1.251 1.00 0.00 H new ATOM 0 HA THR A 21 11.767 1.481 -2.479 1.00 0.00 H new ATOM 0 HB THR A 21 9.092 2.364 -1.253 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.559 1.240 -3.048 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.435 4.461 -2.528 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.738 4.210 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.027 3.873 -3.065 1.00 0.00 H new ATOM 375 N LEU A 22 11.161 1.870 0.721 1.00 0.00 N ATOM 376 CA LEU A 22 11.814 2.378 1.973 1.00 0.00 C ATOM 377 C LEU A 22 13.100 1.596 2.262 1.00 0.00 C ATOM 378 O LEU A 22 14.071 2.143 2.749 1.00 0.00 O ATOM 379 CB LEU A 22 10.792 2.162 3.097 1.00 0.00 C ATOM 380 CG LEU A 22 9.572 3.070 2.883 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.544 2.808 3.986 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.003 4.539 2.932 1.00 0.00 C ATOM 0 H LEU A 22 10.269 1.395 0.860 1.00 0.00 H new ATOM 0 HA LEU A 22 12.092 3.428 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.479 1.118 3.119 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.250 2.377 4.062 1.00 0.00 H new ATOM 0 HG LEU A 22 9.131 2.855 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.677 3.452 3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.231 1.764 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.990 3.021 4.957 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.134 5.179 2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.447 4.756 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.736 4.730 2.148 1.00 0.00 H new ATOM 394 N ARG A 23 13.112 0.322 1.960 1.00 0.00 N ATOM 395 CA ARG A 23 14.329 -0.506 2.207 1.00 0.00 C ATOM 396 C ARG A 23 14.666 -1.335 0.957 1.00 0.00 C ATOM 397 O ARG A 23 14.220 -2.460 0.818 1.00 0.00 O ATOM 398 CB ARG A 23 13.960 -1.414 3.383 1.00 0.00 C ATOM 399 CG ARG A 23 15.236 -1.871 4.093 1.00 0.00 C ATOM 400 CD ARG A 23 14.895 -2.335 5.512 1.00 0.00 C ATOM 401 NE ARG A 23 15.978 -1.776 6.371 1.00 0.00 N ATOM 402 CZ ARG A 23 15.678 -1.116 7.457 1.00 0.00 C ATOM 403 NH1 ARG A 23 15.184 -1.748 8.490 1.00 0.00 N ATOM 404 NH2 ARG A 23 15.873 0.176 7.511 1.00 0.00 N ATOM 0 H ARG A 23 12.325 -0.182 1.550 1.00 0.00 H new ATOM 0 HA ARG A 23 15.208 0.100 2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.314 -0.880 4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.399 -2.278 3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.703 -2.683 3.536 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.957 -1.054 4.130 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.916 -1.969 5.822 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.863 -3.423 5.575 1.00 0.00 H new ATOM 0 HE ARG A 23 16.955 -1.909 6.110 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.033 -2.756 8.447 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.949 -1.233 9.339 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.259 0.668 6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.639 0.692 8.359 1.00 0.00 H new ATOM 418 N PRO A 24 15.448 -0.746 0.083 1.00 0.00 N ATOM 419 CA PRO A 24 15.853 -1.436 -1.170 1.00 0.00 C ATOM 420 C PRO A 24 16.856 -2.558 -0.872 1.00 0.00 C ATOM 421 O PRO A 24 17.603 -2.499 0.090 1.00 0.00 O ATOM 422 CB PRO A 24 16.505 -0.329 -1.997 1.00 0.00 C ATOM 423 CG PRO A 24 16.972 0.676 -0.994 1.00 0.00 C ATOM 424 CD PRO A 24 16.024 0.602 0.175 1.00 0.00 C ATOM 0 HA PRO A 24 15.016 -1.910 -1.683 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.337 -0.714 -2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.795 0.112 -2.697 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.993 0.460 -0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.977 1.677 -1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.545 0.749 1.121 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.253 1.370 0.113 1.00 0.00 H new ATOM 432 N GLU A 25 16.872 -3.575 -1.693 1.00 0.00 N ATOM 433 CA GLU A 25 17.821 -4.711 -1.475 1.00 0.00 C ATOM 434 C GLU A 25 18.295 -5.279 -2.821 1.00 0.00 C ATOM 435 O GLU A 25 17.623 -5.151 -3.830 1.00 0.00 O ATOM 436 CB GLU A 25 17.026 -5.763 -0.686 1.00 0.00 C ATOM 437 CG GLU A 25 15.767 -6.174 -1.462 1.00 0.00 C ATOM 438 CD GLU A 25 15.898 -7.629 -1.920 1.00 0.00 C ATOM 439 OE1 GLU A 25 15.624 -8.507 -1.119 1.00 0.00 O ATOM 440 OE2 GLU A 25 16.268 -7.840 -3.063 1.00 0.00 O ATOM 0 H GLU A 25 16.267 -3.670 -2.509 1.00 0.00 H new ATOM 0 HA GLU A 25 18.715 -4.398 -0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.650 -6.638 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.746 -5.362 0.288 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.885 -6.059 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.630 -5.522 -2.324 1.00 0.00 H new ATOM 447 N ARG A 26 19.449 -5.901 -2.843 1.00 0.00 N ATOM 448 CA ARG A 26 19.975 -6.476 -4.121 1.00 0.00 C ATOM 449 C ARG A 26 21.034 -7.550 -3.837 1.00 0.00 C ATOM 450 O ARG A 26 21.084 -8.512 -4.587 1.00 0.00 O ATOM 451 CB ARG A 26 20.600 -5.291 -4.864 1.00 0.00 C ATOM 452 CG ARG A 26 19.851 -5.060 -6.178 1.00 0.00 C ATOM 453 CD ARG A 26 20.593 -4.017 -7.016 1.00 0.00 C ATOM 454 NE ARG A 26 20.300 -4.381 -8.431 1.00 0.00 N ATOM 455 CZ ARG A 26 21.245 -4.868 -9.191 1.00 0.00 C ATOM 456 NH1 ARG A 26 21.469 -6.156 -9.205 1.00 0.00 N ATOM 457 NH2 ARG A 26 21.964 -4.068 -9.933 1.00 0.00 N ATOM 458 OXT ARG A 26 21.780 -7.392 -2.882 1.00 0.00 O ATOM 0 H ARG A 26 20.050 -6.035 -2.030 1.00 0.00 H new ATOM 0 HA ARG A 26 19.190 -6.958 -4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 26 20.555 -4.395 -4.245 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.653 -5.488 -5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.771 -5.996 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.835 -4.722 -5.974 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.247 -3.009 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.664 -4.039 -6.816 1.00 0.00 H new ATOM 0 HE ARG A 26 19.361 -4.250 -8.807 1.00 0.00 H new ATOM 0 HH11 ARG A 26 20.907 -6.778 -8.624 1.00 0.00 H new ATOM 0 HH12 ARG A 26 22.206 -6.539 -9.797 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.788 -3.063 -9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 26 22.702 -4.448 -10.526 1.00 0.00 H new TER 472 ARG A 26